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RPIA GA-II designs: 21 docked complexes, ligands.sdf, receptor, dataset card

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  1. README.md +249 -0
  2. designs.csv +22 -0
  3. ligands.sdf +2703 -0
  4. receptor_RPIA.pdb +0 -0
  5. structures/68_RPIA_II2608300001155807109085a_complex.pdb +0 -0
  6. structures/68_RPIA_II2608300001155807118803a_complex.pdb +0 -0
  7. structures/68_RPIA_II260830000115580713299a_complex.pdb +0 -0
  8. structures/68_RPIA_II2608300001155807133014a_complex.pdb +0 -0
  9. structures/68_RPIA_II2608300001155807137755a_complex.pdb +0 -0
  10. structures/68_RPIA_II260830000115580715263a_complex.pdb +0 -0
  11. structures/68_RPIA_II260830000115580720018a_complex.pdb +0 -0
  12. structures/68_RPIA_II260830000115580722610a_complex.pdb +0 -0
  13. structures/68_RPIA_II260830000115580724122a_complex.pdb +0 -0
  14. structures/68_RPIA_II260830000115580727374a_complex.pdb +0 -0
  15. structures/68_RPIA_II260830000115580730755a_complex.pdb +0 -0
  16. structures/68_RPIA_II260830000115580738965a_complex.pdb +0 -0
  17. structures/68_RPIA_II260830000115580745135a_complex.pdb +0 -0
  18. structures/68_RPIA_II260830000115580749275a_complex.pdb +0 -0
  19. structures/68_RPIA_II260830000115580750598a_complex.pdb +0 -0
  20. structures/68_RPIA_II260830000115580751159a_complex.pdb +0 -0
  21. structures/68_RPIA_II260830000115580760285a_complex.pdb +0 -0
  22. structures/68_RPIA_II260830000115580776658a_complex.pdb +0 -0
  23. structures/68_RPIA_II260830000115580792556a_complex.pdb +0 -0
  24. structures/68_RPIA_II260830000115580792799a_complex.pdb +0 -0
  25. structures/68_RPIA_II260830000115580797625a_complex.pdb +0 -0
README.md ADDED
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+ ---
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+ license: cc-by-4.0
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+ tags:
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+ - chemistry
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+ - biology
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+ - drug-discovery
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+ - molecular-docking
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+ - generative-design
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+ - longevity
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+ - aging
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+ size_categories:
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+ - n<1K
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+ configs:
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+ - config_name: default
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+ data_files:
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+ - split: train
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+ path: designs.csv
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+ ---
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+
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+ # RPIA Inhibitor Designs — Technetium GA-II
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+
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+ 21 de novo small-molecule designs against **RPIA (ribose-5-phosphate isomerase A)**, a
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+ first-in-class longevity target, each docked into a rigid AlphaFold receptor and supplied as a
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+ full protein–ligand complex.
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+
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+ Produced by an end-to-end agentic pipeline: **Biomni** performed target discovery, novelty
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+ filtering, safety profiling and pocket analysis; the **Technetium `TC-43.ai` engine** (GA-II)
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+ performed pocket-conditioned, scaffold-constrained generative design and docking.
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+
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+ | | |
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+ |---|---|
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+ | Target | RPIA — ribose-5-phosphate isomerase A |
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+ | UniProt | P49247 · EC 5.3.1.6 |
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+ | Designs | 21 |
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+ | Vina | −8.0 to −8.9 kcal/mol |
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+ | Status | Testable computational hypothesis — nothing synthesised or assayed |
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+
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+ ---
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+
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+ ## Summary
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+
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+ Aging is the largest unaddressed therapeutic area in medicine. Hundreds of genes are known to
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+ modulate lifespan in model organisms, yet almost none have entered drug development — most are
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+ considered undruggable, or already carry inhibitor programs that disqualify them as novel
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+ opportunities. This dataset is the output of a pipeline built to close that gap.
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+
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+ **RPIA** catalyses the reversible isomerisation of ribose-5-phosphate to ribulose-5-phosphate
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+ in the pentose phosphate pathway, which supplies NADPH for redox homeostasis and
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+ ribose-5-phosphate for nucleotide biosynthesis. Inhibition reduces nucleotide biosynthesis and
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+ activates cellular quality-control pathways.
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+
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+ ### Genetic validation
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+
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+ | System | Intervention | Effect |
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+ |---|---|---|
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+ | *C. elegans* | `rpia-1` RNAi knockdown | Lifespan extension + healthspan (oxidative stress tolerance, reduced polyQ aggregation) |
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+ | *C. elegans* | Neuronal-specific knockdown | Sufficient for lifespan extension (glutamatergic or cholinergic) |
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+ | *Drosophila* | `Rpi` knockdown | Healthspan improvement |
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+ | Human MSCs | RPIA target identification | Senescence-reversal target (AUROC = 0.909) |
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+ | Lung cancer | RPIA knockdown | ROS, autophagy, apoptosis, senescence induction |
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+
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+ The pro-longevity mechanism requires autophagy and AMPK activation with reduced TOR signalling,
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+ placing RPIA inhibition on the canonical mTOR/AMPK/autophagy axis. That neuronal-specific
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+ knockdown alone suffices indicates tissue-targeted strategies are viable.
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+
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+ ### Novelty — first-in-class
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+
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+ | Source | Finding |
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+ |---|---|
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+ | ChEMBL | 6 records, all from one incidental chemoproteomics screen (IC50 ≈ 10 µM) |
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+ | Literature | No medicinal chemistry campaigns against human RPIA; a 2024 review states selective RPI inhibitors remain a challenge |
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+ | Patents | No patents claiming human RPIA inhibitors |
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+ | Known analogs | Substrate analogs exist for spinach and bacterial RPI only — phosphate-containing fragments, not drug-like |
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+
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+ ### Safety
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+
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+ | Source | Metric | Interpretation |
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+ |---|---|---|
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+ | gnomAD | pLI = 2.54 × 10⁻⁸, oe_lof = 0.768 | Loss-of-function tolerant in humans |
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+ | DepMap | Mean gene effect −0.33, 28.5% dependent | Mild essentiality, comparable to known drug targets |
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+ | HPA | Unprognostic across all TCGA cancer types | No cancer prognostic liability |
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+
83
+ ---
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+
85
+ ## Workflow
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+
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+ ### 1. Target identification — Biomni
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+
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+ Roughly 15 candidates were assembled from CRISPR-based lifespan screens in *C. elegans*,
90
+ *Drosophila* genetic studies, AI-predicted longevity targets, and senescence CRISPR screens —
91
+ among them HAAO, GLUD1, PITPNA, MAPK9, CNGA3, RPIA, XPO7, DIS3, BANF1, PRPF19, SLC25A1 and
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+ FMO2. These passed through a filtering cascade on five dimensions — novelty, genetic
93
+ validation, structural availability, druggability and safety.
94
+
95
+ RPIA was the only candidate to clear all five. Competitors failed on prior art (MAPK9, 1034
96
+ ChEMBL entries; CNGA3, ~500; HAAO, 58 including the tool compound NCR-631) or on druggability
97
+ (BANF1, DNA-binding; XPO7, no structure and hard to drug).
98
+
99
+ ### 2. Structure and pocket modelling — Biomni
100
+
101
+ No experimental structure of human RPIA exists in the PDB, so the AlphaFold model
102
+ **AF-P49247-F1** (model_v6) was used. Active-site residues were assigned by mapping from the
103
+ high-resolution *E. coli* RpiA crystal structure (**PDB 1O8B**, 1.25 Å, bound
104
+ arabinose-5-phosphate) at 19.2% sequence identity. Pocket-specific pLDDT was 96–99, with 100%
105
+ of pocket residues above 90.
106
+
107
+ The site is an elongated inter-domain cleft — 49 residues within 12 Å of the centroid —
108
+ resolving into three sub-pockets:
109
+
110
+ | Sub-pocket | Residues | Pharmacophore implication |
111
+ |---|---|---|
112
+ | Catalytic centre | Glu164, Asp168, Asn255 | H-bond donor / acceptor |
113
+ | Phosphate binding | Lys183, Lys276, Lys173 | Cation–π target (cationic) |
114
+ | Sugar-ring binding | Asp259, Asp283, Trp260 + hydrophobic wall | Hydrophobic / aromatic fill |
115
+
116
+ Low identity to the bacterial template meant the initial homology mapping needed correction at
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+ four positions (His168→Asp168, Arg181→Gln181, His255→Asn255, Arg280→Gly280) before constraints
118
+ were issued — a reminder that structure-based docking is more robust to imperfect homology
119
+ mapping than residue-level annotation is.
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+
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+ ### 3. Design constraints issued to GA-II
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+
123
+ | # | Constraint | Specification |
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+ |---|---|---|
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+ | 1 | H-bond donor/acceptor | Match the catalytic-centre H-bond pattern |
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+ | 2 | Cation–π capable aromatic | Aromatic rings to engage the cationic Lys pocket |
127
+ | 3 | Hydrophobic/aromatic group | Fill the sugar-ring sub-pocket |
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+ | 4 | Elongated geometry | Span the cleft, ≈ 15 Å end-to-end |
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+ | 5 | MW 300–500 Da | Balance potency and drug-likeness |
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+ | 6 | No phosphate group | Neutral interactions, not phosphate mimics |
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+
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+ ### 4. Ligand generation — Technetium GA-II
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+
134
+ The `TC-43.ai` engine ran pocket-conditioned, scaffold-constrained generative design against
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+ the receptor and constraints above, docking each candidate with AutoDock Vina and filtering to
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+ 21 complexes. The series converged on a naphthalene–imidazolidinone core: the fused aromatic
137
+ system supplies the cation–π surface, the cyclic urea the H-bond donor/acceptor pair, and a
138
+ single variable exit substituent carries the diversity.
139
+
140
+ A deliberate design choice was to pursue **cation–π rather than ionic engagement** of the
141
+ cationic pocket. Cation–π interactions are worth roughly 5–15 kcal/mol in biological contexts —
142
+ comparable to a salt bridge — but require no formal charge on the ligand, so they cost nothing
143
+ in permeability. For a longevity target where broad tissue exposure and possible CNS
144
+ penetration are desirable, avoiding permanently charged carboxylates or tetrazoles is the
145
+ correct trade. Four ligands carry weakly basic amines (pKa ≈ 9–10) that equilibrate with a
146
+ membrane-permeable free base, the same mechanism that lets memantine and donepezil reach the
147
+ CNS.
148
+
149
+ ---
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+
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+ ## Contents
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+
153
+ | File | Description |
154
+ |---|---|
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+ | `designs.csv` | One row per design — scores, physicochemical properties, measured contacts |
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+ | `ligands.sdf` | 21 docked ligand poses, 3D, bond orders and formal charges assigned |
157
+ | `receptor_RPIA.pdb` | Docking receptor, 311 residues, chain A |
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+ | `structures/` | 21 complex PDBs with `REMARK SMILES` and `REMARK VINA RESULT` |
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+
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+ ## Receptor
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+
162
+ AlphaFold model **AF-P49247-F1** (UniProt **P49247**, human RPIA, 311 aa). Docking used a rigid
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+ receptor — chain A is byte-identical across all 21 complexes, so poses are directly
164
+ superposable without alignment.
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+
166
+ ## The designs
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+
168
+ | | |
169
+ |---|---|
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+ | Designs | 21 |
171
+ | Vina score | −8.0 to −8.9 kcal/mol |
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+ | Ligand efficiency | 0.38 – 0.44 |
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+ | Molecular weight | 348 – 452 Da |
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+ | QED | 0.35 – 0.82 |
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+ | Lipinski violations | 0 in 16/21; 5 fail on cLogP > 5 |
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+ | Veber | 21/21 pass |
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+ | Aromatic rings | 2 – 4 |
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+ | Murcko scaffolds | 17 distinct across 21 designs |
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+
180
+ ## Binding mode
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+
182
+ Recomputed from the deposited complexes. Contact = any ligand heavy atom within 4.5 Å.
183
+
184
+ | Residue | Poses in contact |
185
+ |---|---|
186
+ | Lys183, Ile184, Asn272, Asp283, Leu286, Phe287, Ile288, Met290 | 21/21 |
187
+ | Lys276 | 20/21 |
188
+ | Thr180, Val282 | 19/21 |
189
+
190
+ Hydrogen bonds (ligand N/O to receptor N/O, < 3.5 Å): **Ile288** backbone in 21/21 poses,
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+ **Asn272** 15/21, **Leu286** 9/21, **Asp283** 7/21.
192
+
193
+ The 21 poses form one tight cluster — maximum pairwise centroid spread 3.0 Å — in a hydrophobic
194
+ sub-pocket walled by Leu286 / Phe287 / Ile288 / Met290 / Val282, with the cationic residues
195
+ Lys183 and Lys276 at one rim.
196
+
197
+ ### Cation–π geometry
198
+
199
+ Aromatic-ring-centroid to Lys N<sup>ζ</sup> distances:
200
+
201
+ | Residue | Best | Mean | < 6.0 Å |
202
+ |---|---|---|---|
203
+ | Lys183 | 5.29 Å | 5.44 Å | 21/21 |
204
+ | Lys276 | 4.82 Å | 6.24 Å | 5/21 |
205
+
206
+ Lys183 is engaged by every ligand in the series within the conventional 6 Å cation–π cutoff,
207
+ making it the anchor of the binding mode; the ammonium sits 27–43° off the ring axis, so these
208
+ are edge-on rather than axial contacts. Lys276 provides a secondary contact across part of the
209
+ series.
210
+
211
+ ---
212
+
213
+ ## The testable hypothesis
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+
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+ > Small-molecule RPIA inhibitors from this GA-II naphthalene–urea series will (1) inhibit
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+ > recombinant human RPIA enzyme activity with measurable IC50, and (2) phenocopy the lifespan
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+ > extension observed with `rpia-1` genetic knockdown in *C. elegans* — validating RPIA as a
218
+ > druggable longevity target.
219
+
220
+ ### Validation roadmap
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+
222
+ | Step | Method | Go criterion | Timeline |
223
+ |---|---|---|---|
224
+ | **1. Enzyme inhibition** | Express and purify human RPIA; IC50 for top 5 compounds by coupled spectrophotometric assay (R5P → Ru5P) | ≥ 1 compound with IC50 < 50 µM | 2–3 months |
225
+ | **2. Cellular activity** | PPP flux (NADPH), autophagy markers (LC3-II, p62), AMPK phosphorylation | Reduced PPP flux + autophagy/AMPK activation at non-toxic concentrations | 2–3 months |
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+ | **3. *C. elegans* lifespan** | Compound in liquid culture or NGM plates vs vehicle; `rpia-1` RNAi as positive control | Significant lifespan extension (p < 0.05, log-rank) comparable to RNAi | 3–4 months |
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+
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+ Total ≈ 7–10 months from synthesis to lifespan result.
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+
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+ ## Status and limitations
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+
232
+ These are **computational designs, not validated compounds**. Nothing here has been synthesised
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+ or assayed.
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+
235
+ | Gap | Issue | Resolution |
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+ |---|---|---|
237
+ | Docking ≠ binding | Vina scores rank poses; they do not measure affinity | Enzyme assay required |
238
+ | Genetic knockdown ≠ pharmacological inhibition | RNAi reduces protein levels; small molecules inhibit activity | *C. elegans* compound testing |
239
+ | AlphaFold ≠ experimental structure | Pocket geometry may differ from the real protein | Crystallography or cryo-EM |
240
+ | No selectivity data | The naphthalene-urea scaffold may bind other targets | Counter-screening |
241
+
242
+ Docking was rigid-receptor throughout — no side-chain relaxation.
243
+
244
+ ## Citation
245
+
246
+ ```
247
+ Technetium Therapeutics (2026). RPIA Inhibitor Designs — Technetium GA-II.
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+ Target discovery, pocket analysis: Biomni. Generative design: Technetium TC-43.ai engine.
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+ ```
designs.csv ADDED
@@ -0,0 +1,22 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ design_id,vina_kcal_mol,ligand_efficiency,smiles,mw,clogp,tpsa,hbd,hba,rotatable_bonds,heavy_atoms,rings,aromatic_rings,fsp3,qed,lipinski_violations,cation_pi_lys183_A,cation_pi_lys276_A,cation_pi_lys173_A,murcko_scaffold,contact_residues,structure_file
2
+ 68_RPIA_II260830000115580722610a,-8.9,0.419,COc1ccc(CC(C)c2ccc3cc(C)c(N4CCNC4=O)c(C)c3c2)cc1,388.51,5.34,41.57,1,2,5,29,4,3,0.32,0.641,1,5.57,6.47,12.42,O=C1NCCN1c1ccc2ccc(CCc3ccccc3)cc2c1,THR180; LYS183; ILE184; GLY187; ASN272; LYS276; VAL282; ASP283; LEU286; PHE287; ILE288; MET290,structures/68_RPIA_II260830000115580722610a_complex.pdb
3
+ 68_RPIA_II260830000115580724122a,-8.4,0.395,Cc1cc2ccc([NH2+]C3CCC(CC(N)=[NH2+])CC3)cc2c(C)c1N1CCNC1=O,395.55,1.25,100.56,4,1,5,29,4,2,0.478,0.348,0,5.36,6.43,12.42,O=C1NCCN1c1ccc2ccc([NH2+]C3CCCCC3)cc2c1,THR180; LYS183; ILE184; GLY187; ASN272; LYS276; VAL282; ASP283; LEU286; PHE287; ILE288; MET290,structures/68_RPIA_II260830000115580724122a_complex.pdb
4
+ 68_RPIA_II260830000115580727374a,-8.3,0.436,Cc1cc2ccc(C(C)CC=CC(C)C)cc2c(C)c1N1CCNC1=O,350.51,5.69,32.34,1,1,5,26,3,2,0.435,0.69,1,5.38,6.55,12.47,O=C1NCCN1c1ccc2ccccc2c1,THR180; LYS183; ILE184; ASN272; LYS276; VAL282; ASP283; LEU286; PHE287; ILE288; MET290,structures/68_RPIA_II260830000115580727374a_complex.pdb
5
+ 68_RPIA_II260830000115580792556a,-8.3,0.391,Cc1cc2ccc(CC[NH2+]Cc3ccc(N)cc3)cc2c(C)c1N1CCNC1=O,389.52,2.87,74.97,3,2,6,29,4,3,0.292,0.448,0,5.43,6.77,12.27,O=C1NCCN1c1ccc2ccc(CC[NH2+]Cc3ccccc3)cc2c1,THR180; LYS183; ILE184; GLY187; ASN272; LYS276; VAL282; ASP283; LEU286; PHE287; ILE288; MET290,structures/68_RPIA_II260830000115580792556a_complex.pdb
6
+ 68_RPIA_II260830000115580720018a,-8.2,0.386,Cc1cc2ccc(CC3Cc4ccnc(Cl)c4C3)cc2c(C)c1N1CCNC1=O,405.93,4.99,45.23,1,2,3,29,5,3,0.333,0.624,0,5.29,6.28,12.51,O=C1NCCN1c1ccc2ccc(CC3Cc4ccncc4C3)cc2c1,THR180; LYS183; ILE184; ASN272; LYS276; VAL282; ASP283; LEU286; PHE287; ILE288; MET290,structures/68_RPIA_II260830000115580720018a_complex.pdb
7
+ 68_RPIA_II260830000115580730755a,-8.2,0.415,COc1c[nH]c(-c2ccc3cc(C)c(N4CCNC4=O)c(C)c3c2)cc1=O,363.42,3.35,74.43,2,3,3,27,4,3,0.238,0.749,0,5.69,4.95,12.46,O=C1NCCN1c1ccc2ccc(-c3cc(=O)cc[nH]3)cc2c1,LYS183; ILE184; GLY187; ASN272; LYS276; VAL282; ASP283; LEU286; PHE287; ILE288; MET290,structures/68_RPIA_II260830000115580730755a_complex.pdb
8
+ 68_RPIA_II2608300001155807109085a,-8.1,0.381,Cc1cc2ccc(-c3ccc(NCC(N)=O)nc3)cc2c(C)c1N1CCNC1=O,389.46,2.95,100.35,3,4,5,29,4,3,0.227,0.624,0,5.61,6.74,12.47,O=C1NCCN1c1ccc2ccc(-c3cccnc3)cc2c1,THR180; LYS183; ILE184; GLY187; TYR188; ASN272; VAL282; ASP283; LEU286; PHE287; ILE288; MET290,structures/68_RPIA_II2608300001155807109085a_complex.pdb
9
+ 68_RPIA_II260830000115580715263a,-8.1,0.381,Cc1cc2ccc(NCC(C)c3cccc(Br)c3)cc2c(C)c1N1CCNC1=O,452.4,5.96,44.37,2,2,5,29,4,3,0.292,0.502,1,5.35,6.43,12.53,O=C1NCCN1c1ccc2ccc(NCCc3ccccc3)cc2c1,THR180; LYS183; ILE184; ASN272; LYS276; VAL282; ASP283; LEU286; PHE287; ILE288; MET290,structures/68_RPIA_II260830000115580715263a_complex.pdb
10
+ 68_RPIA_II260830000115580750598a,-8.1,0.381,Cc1cc2ccc(NCC(=O)NN=C3CCCC3)cc2c(C)c1N1CCNC1=O,393.49,3.44,85.83,3,4,5,29,4,2,0.409,0.68,0,5.35,6.55,12.52,O=C(CNc1ccc2ccc(N3CCNC3=O)cc2c1)NN=C1CCCC1,THR180; LYS183; ILE184; ASN253; ASN272; LYS276; VAL282; ASP283; LEU286; PHE287; ILE288; MET290,structures/68_RPIA_II260830000115580750598a_complex.pdb
11
+ 68_RPIA_II260830000115580792799a,-8.1,0.395,C#CCCC(=O)NCCOc1ccc2cc(C)c(N3CCNC3=O)c(C)c2c1,379.46,2.89,70.67,2,3,7,28,3,2,0.364,0.574,0,5.35,6.5,12.47,O=C1NCCN1c1ccc2ccccc2c1,THR180; LYS183; ILE184; ILE218; ASN272; LYS276; VAL282; ASP283; LEU286; PHE287; ILE288; MET290,structures/68_RPIA_II260830000115580792799a_complex.pdb
12
+ 68_RPIA_II260830000115580797625a,-8.1,0.381,Cc1cc2ccc(NC(=O)NCCn3cccc3)cc2c(C)c1N1CCNC1=O,391.48,3.61,78.4,3,2,5,29,4,3,0.273,0.621,0,5.34,5.71,12.64,O=C(NCCn1cccc1)Nc1ccc2ccc(N3CCNC3=O)cc2c1,THR180; LYS183; ILE184; ASN272; LYS276; VAL281; VAL282; ASP283; LEU286; PHE287; ILE288; MET290,structures/68_RPIA_II260830000115580797625a_complex.pdb
13
+ 68_RPIA_II2608300001155807118803a,-8.0,0.39,Cc1cc2ccc(C(C)C3CCC(C)CC3O)cc2c(C)c1N1CCNC1=O,380.53,4.89,52.57,2,2,3,28,4,2,0.542,0.797,0,5.3,6.35,12.61,O=C1NCCN1c1ccc2ccc(CC3CCCCC3)cc2c1,THR180; LYS183; ILE184; ASN272; LYS276; VAL282; ASP283; LEU286; PHE287; ILE288; MET290,structures/68_RPIA_II2608300001155807118803a_complex.pdb
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ligands.sdf ADDED
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+ 29 27 2 0
196
+ M CHG 2 7 1 29 1
197
+ M END
198
+ > <design_id> (2)
199
+ 68_RPIA_II260830000115580724122a
200
+
201
+ > <vina_kcal_mol> (2)
202
+ -8.4
203
+
204
+ > <smiles> (2)
205
+ Cc1cc2ccc([NH2+]C3CCC(CC(N)=[NH2+])CC3)cc2c(C)c1N1CCNC1=O
206
+
207
+ > <mw> (2)
208
+ 395.55
209
+
210
+ > <clogp> (2)
211
+ 1.25
212
+
213
+ > <tpsa> (2)
214
+ 100.56
215
+
216
+ > <hbd> (2)
217
+ 4
218
+
219
+ > <hba> (2)
220
+ 1
221
+
222
+ > <rotatable_bonds> (2)
223
+ 5
224
+
225
+ > <heavy_atoms> (2)
226
+ 29
227
+
228
+ > <qed> (2)
229
+ 0.348
230
+
231
+ > <ligand_efficiency> (2)
232
+ 0.395
233
+
234
+ > <fsp3> (2)
235
+ 0.478
236
+
237
+ > <rings> (2)
238
+ 4
239
+
240
+ > <aromatic_rings> (2)
241
+ 2
242
+
243
+ > <lipinski_violations> (2)
244
+ 0
245
+
246
+ > <cation_pi_lys183_A> (2)
247
+ 5.36
248
+
249
+ > <cation_pi_lys276_A> (2)
250
+ 6.43
251
+
252
+ > <cation_pi_lys173_A> (2)
253
+ 12.42
254
+
255
+ > <murcko_scaffold> (2)
256
+ O=C1NCCN1c1ccc2ccc([NH2+]C3CCCCC3)cc2c1
257
+
258
+ > <contact_residues> (2)
259
+ THR180; LYS183; ILE184; GLY187; ASN272; LYS276; VAL282; ASP283; LEU286; PHE287; ILE288; MET290
260
+
261
+ $$$$
262
+ 68_RPIA_II260830000115580727374a
263
+ RDKit 3D
264
+
265
+ 26 28 0 0 0 0 0 0 0 0999 V2000
266
+ -6.0660 13.6600 -8.5800 C 0 0 1 0 0 0 0 0 0 0 0 0
267
+ -5.7460 14.9590 -9.3340 C 0 0 0 0 0 0 0 0 0 0 0 0
268
+ -5.5270 13.6280 -7.1570 C 0 0 0 0 0 0 0 0 0 0 0 0
269
+ -2.7710 13.6430 -2.8440 C 0 0 0 0 0 0 0 0 0 0 0 0
270
+ -4.1360 13.6600 -3.1680 C 0 0 0 0 0 0 0 0 0 0 0 0
271
+ -1.8190 13.5410 -3.8770 C 0 0 0 0 0 0 0 0 0 0 0 0
272
+ -4.5760 13.6340 -4.4940 C 0 0 0 0 0 0 0 0 0 0 0 0
273
+ -2.2440 13.4610 -5.2290 C 0 0 0 0 0 0 0 0 0 0 0 0
274
+ -5.9490 13.7020 -4.7730 C 0 0 0 0 0 0 0 0 0 0 0 0
275
+ -3.6380 13.5510 -5.5470 C 0 0 0 0 0 0 0 0 0 0 0 0
276
+ -6.4200 13.7000 -6.0860 C 0 0 0 0 0 0 0 0 0 0 0 0
277
+ -4.1520 13.5630 -6.8700 C 0 0 0 0 0 0 0 0 0 0 0 0
278
+ -2.3970 13.7530 -1.3900 C 0 0 0 0 0 0 0 0 0 0 0 0
279
+ -1.2480 13.2580 -6.3510 C 0 0 0 0 0 0 0 0 0 0 0 0
280
+ -0.4500 13.5250 -3.5190 N 0 0 0 0 0 0 0 0 0 0 0 0
281
+ 0.2620 14.7550 -3.2470 C 0 0 0 0 0 0 0 0 0 0 0 0
282
+ 0.2100 12.4480 -2.9050 C 0 0 0 0 0 0 0 0 0 0 0 0
283
+ 1.6490 14.2710 -2.8500 C 0 0 0 0 0 0 0 0 0 0 0 0
284
+ 1.4160 12.9290 -2.4000 N 0 0 0 0 0 0 0 0 0 0 0 0
285
+ -0.1390 11.2830 -2.8170 O 0 0 0 0 0 0 0 0 0 0 0 0
286
+ -7.5680 13.2950 -8.6510 C 0 0 0 0 0 0 0 0 0 0 0 0
287
+ -8.4290 14.2360 -9.4520 C 0 0 0 0 0 0 0 0 0 0 0 0
288
+ -9.0570 13.9950 -10.6140 C 0 0 0 0 0 0 0 0 0 0 0 0
289
+ -9.0250 12.7290 -11.4340 C 0 0 2 0 0 0 0 0 0 0 0 0
290
+ -8.1800 12.9400 -12.6920 C 0 0 0 0 0 0 0 0 0 0 0 0
291
+ -10.4460 12.3080 -11.8070 C 0 0 0 0 0 0 0 0 0 0 0 0
292
+ 1 2 1 1
293
+ 3 1 1 0
294
+ 5 4 2 0
295
+ 6 4 1 0
296
+ 7 5 1 0
297
+ 8 6 2 0
298
+ 9 7 2 0
299
+ 10 8 1 0
300
+ 10 7 1 0
301
+ 11 3 2 0
302
+ 11 9 1 0
303
+ 12 3 1 0
304
+ 12 10 2 0
305
+ 13 4 1 0
306
+ 14 8 1 0
307
+ 15 6 1 0
308
+ 16 15 1 0
309
+ 17 15 1 0
310
+ 18 16 1 0
311
+ 19 18 1 0
312
+ 19 17 1 0
313
+ 20 17 2 0
314
+ 21 1 1 0
315
+ 22 21 1 0
316
+ 23 22 2 3
317
+ 24 23 1 0
318
+ 24 25 1 6
319
+ 26 24 1 0
320
+ M END
321
+ > <design_id> (3)
322
+ 68_RPIA_II260830000115580727374a
323
+
324
+ > <vina_kcal_mol> (3)
325
+ -8.3
326
+
327
+ > <smiles> (3)
328
+ Cc1cc2ccc(C(C)CC=CC(C)C)cc2c(C)c1N1CCNC1=O
329
+
330
+ > <mw> (3)
331
+ 350.51
332
+
333
+ > <clogp> (3)
334
+ 5.69
335
+
336
+ > <tpsa> (3)
337
+ 32.34
338
+
339
+ > <hbd> (3)
340
+ 1
341
+
342
+ > <hba> (3)
343
+ 1
344
+
345
+ > <rotatable_bonds> (3)
346
+ 5
347
+
348
+ > <heavy_atoms> (3)
349
+ 26
350
+
351
+ > <qed> (3)
352
+ 0.69
353
+
354
+ > <ligand_efficiency> (3)
355
+ 0.436
356
+
357
+ > <fsp3> (3)
358
+ 0.435
359
+
360
+ > <rings> (3)
361
+ 3
362
+
363
+ > <aromatic_rings> (3)
364
+ 2
365
+
366
+ > <lipinski_violations> (3)
367
+ 1
368
+
369
+ > <cation_pi_lys183_A> (3)
370
+ 5.38
371
+
372
+ > <cation_pi_lys276_A> (3)
373
+ 6.55
374
+
375
+ > <cation_pi_lys173_A> (3)
376
+ 12.47
377
+
378
+ > <murcko_scaffold> (3)
379
+ O=C1NCCN1c1ccc2ccccc2c1
380
+
381
+ > <contact_residues> (3)
382
+ THR180; LYS183; ILE184; ASN272; LYS276; VAL282; ASP283; LEU286; PHE287; ILE288; MET290
383
+
384
+ $$$$
385
+ 68_RPIA_II260830000115580792556a
386
+ RDKit 3D
387
+
388
+ 29 32 0 0 0 0 0 0 0 0999 V2000
389
+ -7.6320 12.9280 -8.6190 C 0 0 0 0 0 0 0 0 0 0 0 0
390
+ -6.1960 13.4430 -8.4620 C 0 0 0 0 0 0 0 0 0 0 0 0
391
+ -5.7220 13.4380 -7.0290 C 0 0 0 0 0 0 0 0 0 0 0 0
392
+ -3.0420 13.4990 -2.6810 C 0 0 0 0 0 0 0 0 0 0 0 0
393
+ -4.3980 13.4110 -3.0280 C 0 0 0 0 0 0 0 0 0 0 0 0
394
+ -2.0660 13.5030 -3.6980 C 0 0 0 0 0 0 0 0 0 0 0 0
395
+ -4.8160 13.3970 -4.3620 C 0 0 0 0 0 0 0 0 0 0 0 0
396
+ -2.4680 13.4230 -5.0590 C 0 0 0 0 0 0 0 0 0 0 0 0
397
+ -6.1870 13.3800 -4.6620 C 0 0 0 0 0 0 0 0 0 0 0 0
398
+ -3.8580 13.4250 -5.3980 C 0 0 0 0 0 0 0 0 0 0 0 0
399
+ -6.6390 13.4010 -5.9800 C 0 0 0 0 0 0 0 0 0 0 0 0
400
+ -4.3490 13.4610 -6.7280 C 0 0 0 0 0 0 0 0 0 0 0 0
401
+ -2.7110 13.6270 -1.2150 C 0 0 0 0 0 0 0 0 0 0 0 0
402
+ -1.4420 13.3080 -6.1670 C 0 0 0 0 0 0 0 0 0 0 0 0
403
+ -0.7050 13.6280 -3.3330 N 0 0 0 0 0 0 0 0 0 0 0 0
404
+ -0.1320 14.8870 -2.9030 C 0 0 0 0 0 0 0 0 0 0 0 0
405
+ 0.1300 12.5670 -2.9430 C 0 0 0 0 0 0 0 0 0 0 0 0
406
+ 1.3260 14.5340 -2.6430 C 0 0 0 0 0 0 0 0 0 0 0 0
407
+ 1.2870 13.1190 -2.4020 N 0 0 0 0 0 0 0 0 0 0 0 0
408
+ -0.0600 11.3680 -3.0500 O 0 0 0 0 0 0 0 0 0 0 0 0
409
+ -7.8270 12.3290 -9.9810 N 0 0 0 0 0 0 0 0 0 0 0 0
410
+ -7.9020 13.3040 -11.1090 C 0 0 0 0 0 0 0 0 0 0 0 0
411
+ -8.9000 12.9040 -12.1560 C 0 0 0 0 0 0 0 0 0 0 0 0
412
+ -8.6110 13.0720 -13.5170 C 0 0 0 0 0 0 0 0 0 0 0 0
413
+ -10.1120 12.3010 -11.7950 C 0 0 0 0 0 0 0 0 0 0 0 0
414
+ -9.5200 12.6480 -14.4920 C 0 0 0 0 0 0 0 0 0 0 0 0
415
+ -11.0130 11.8800 -12.7780 C 0 0 0 0 0 0 0 0 0 0 0 0
416
+ -10.7460 12.0890 -14.1320 C 0 0 0 0 0 0 0 0 0 0 0 0
417
+ -11.5830 11.5420 -15.1060 N 0 0 0 0 0 0 0 0 0 0 0 0
418
+ 2 1 1 0
419
+ 3 2 1 0
420
+ 5 4 2 0
421
+ 6 4 1 0
422
+ 7 5 1 0
423
+ 8 6 2 0
424
+ 9 7 2 0
425
+ 10 8 1 0
426
+ 10 7 1 0
427
+ 11 3 2 0
428
+ 11 9 1 0
429
+ 12 3 1 0
430
+ 12 10 2 0
431
+ 13 4 1 0
432
+ 14 8 1 0
433
+ 15 6 1 0
434
+ 16 15 1 0
435
+ 17 15 1 0
436
+ 18 16 1 0
437
+ 19 18 1 0
438
+ 19 17 1 0
439
+ 20 17 2 0
440
+ 21 1 1 0
441
+ 22 21 1 0
442
+ 23 22 1 0
443
+ 24 23 2 0
444
+ 25 23 1 0
445
+ 26 24 1 0
446
+ 27 25 2 0
447
+ 28 27 1 0
448
+ 28 26 2 0
449
+ 29 28 1 0
450
+ M CHG 1 21 1
451
+ M END
452
+ > <design_id> (4)
453
+ 68_RPIA_II260830000115580792556a
454
+
455
+ > <vina_kcal_mol> (4)
456
+ -8.3
457
+
458
+ > <smiles> (4)
459
+ Cc1cc2ccc(CC[NH2+]Cc3ccc(N)cc3)cc2c(C)c1N1CCNC1=O
460
+
461
+ > <mw> (4)
462
+ 389.52
463
+
464
+ > <clogp> (4)
465
+ 2.87
466
+
467
+ > <tpsa> (4)
468
+ 74.97
469
+
470
+ > <hbd> (4)
471
+ 3
472
+
473
+ > <hba> (4)
474
+ 2
475
+
476
+ > <rotatable_bonds> (4)
477
+ 6
478
+
479
+ > <heavy_atoms> (4)
480
+ 29
481
+
482
+ > <qed> (4)
483
+ 0.448
484
+
485
+ > <ligand_efficiency> (4)
486
+ 0.391
487
+
488
+ > <fsp3> (4)
489
+ 0.292
490
+
491
+ > <rings> (4)
492
+ 4
493
+
494
+ > <aromatic_rings> (4)
495
+ 3
496
+
497
+ > <lipinski_violations> (4)
498
+ 0
499
+
500
+ > <cation_pi_lys183_A> (4)
501
+ 5.43
502
+
503
+ > <cation_pi_lys276_A> (4)
504
+ 6.77
505
+
506
+ > <cation_pi_lys173_A> (4)
507
+ 12.27
508
+
509
+ > <murcko_scaffold> (4)
510
+ O=C1NCCN1c1ccc2ccc(CC[NH2+]Cc3ccccc3)cc2c1
511
+
512
+ > <contact_residues> (4)
513
+ THR180; LYS183; ILE184; GLY187; ASN272; LYS276; VAL282; ASP283; LEU286; PHE287; ILE288; MET290
514
+
515
+ $$$$
516
+ 68_RPIA_II260830000115580720018a
517
+ RDKit 3D
518
+
519
+ 29 33 0 0 0 0 0 0 0 0999 V2000
520
+ -2.4460 13.3530 -1.4470 C 0 0 0 0 0 0 0 0 0 0 0 0
521
+ -2.7160 13.4540 -2.9250 C 0 0 0 0 0 0 0 0 0 0 0 0
522
+ -4.0590 13.5070 -3.3320 C 0 0 0 0 0 0 0 0 0 0 0 0
523
+ -4.4210 13.6640 -4.6750 C 0 0 0 0 0 0 0 0 0 0 0 0
524
+ -5.7770 13.7510 -5.0280 C 0 0 0 0 0 0 0 0 0 0 0 0
525
+ -6.1670 13.9250 -6.3540 C 0 0 0 0 0 0 0 0 0 0 0 0
526
+ -5.2060 14.0250 -7.3590 C 0 0 0 0 0 0 0 0 0 0 0 0
527
+ -3.8510 13.9190 -7.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
528
+ -3.4200 13.7390 -5.6670 C 0 0 0 0 0 0 0 0 0 0 0 0
529
+ -2.0500 13.6260 -5.2760 C 0 0 0 0 0 0 0 0 0 0 0 0
530
+ -0.9780 13.6020 -6.3450 C 0 0 0 0 0 0 0 0 0 0 0 0
531
+ -1.7060 13.5050 -3.9040 C 0 0 0 0 0 0 0 0 0 0 0 0
532
+ -0.3380 13.4920 -3.5440 N 0 0 0 0 0 0 0 0 0 0 0 0
533
+ 0.3160 14.7150 -3.1190 C 0 0 0 0 0 0 0 0 0 0 0 0
534
+ 0.3560 12.3840 -3.0300 C 0 0 0 0 0 0 0 0 0 0 0 0
535
+ 1.7160 14.2470 -2.7510 C 0 0 0 0 0 0 0 0 0 0 0 0
536
+ 1.5310 12.8570 -2.4480 N 0 0 0 0 0 0 0 0 0 0 0 0
537
+ 0.0600 11.2030 -3.0780 O 0 0 0 0 0 0 0 0 0 0 0 0
538
+ -5.6130 14.2260 -8.7980 C 0 0 0 0 0 0 0 0 0 0 0 0
539
+ -6.9310 13.5750 -9.2390 C 0 0 1 0 0 0 0 0 0 0 0 0
540
+ -8.1760 14.4880 -9.1850 C 0 0 0 0 0 0 0 0 0 0 0 0
541
+ -6.9250 12.9450 -10.6510 C 0 0 0 0 0 0 0 0 0 0 0 0
542
+ -9.0970 13.7650 -10.1170 C 0 0 0 0 0 0 0 0 0 0 0 0
543
+ -8.3880 12.8950 -10.9460 C 0 0 0 0 0 0 0 0 0 0 0 0
544
+ -10.4640 13.9060 -10.2570 C 0 0 0 0 0 0 0 0 0 0 0 0
545
+ -9.0770 12.1870 -11.9040 C 0 0 0 0 0 0 0 0 0 0 0 0
546
+ -11.0720 13.1380 -11.2420 C 0 0 0 0 0 0 0 0 0 0 0 0
547
+ -10.4140 12.2830 -12.0670 N 0 0 0 0 0 0 0 0 0 0 0 0
548
+ -8.2970 11.1200 -12.9920 Cl 0 0 0 0 0 0 0 0 0 0 0 0
549
+ 2 1 1 0
550
+ 3 2 2 0
551
+ 4 3 1 0
552
+ 5 4 2 0
553
+ 6 5 1 0
554
+ 7 6 2 0
555
+ 8 7 1 0
556
+ 9 8 2 0
557
+ 9 4 1 0
558
+ 10 9 1 0
559
+ 11 10 1 0
560
+ 12 10 2 0
561
+ 12 2 1 0
562
+ 13 12 1 0
563
+ 14 13 1 0
564
+ 15 13 1 0
565
+ 16 14 1 0
566
+ 17 16 1 0
567
+ 17 15 1 0
568
+ 18 15 2 0
569
+ 19 7 1 0
570
+ 20 19 1 6
571
+ 21 20 1 0
572
+ 22 20 1 0
573
+ 23 21 1 0
574
+ 24 23 2 0
575
+ 24 22 1 0
576
+ 25 23 1 0
577
+ 26 24 1 0
578
+ 27 25 2 0
579
+ 28 27 1 0
580
+ 28 26 2 0
581
+ 29 26 1 0
582
+ M END
583
+ > <design_id> (5)
584
+ 68_RPIA_II260830000115580720018a
585
+
586
+ > <vina_kcal_mol> (5)
587
+ -8.2
588
+
589
+ > <smiles> (5)
590
+ Cc1cc2ccc(CC3Cc4ccnc(Cl)c4C3)cc2c(C)c1N1CCNC1=O
591
+
592
+ > <mw> (5)
593
+ 405.93
594
+
595
+ > <clogp> (5)
596
+ 4.99
597
+
598
+ > <tpsa> (5)
599
+ 45.23
600
+
601
+ > <hbd> (5)
602
+ 1
603
+
604
+ > <hba> (5)
605
+ 2
606
+
607
+ > <rotatable_bonds> (5)
608
+ 3
609
+
610
+ > <heavy_atoms> (5)
611
+ 29
612
+
613
+ > <qed> (5)
614
+ 0.624
615
+
616
+ > <ligand_efficiency> (5)
617
+ 0.386
618
+
619
+ > <fsp3> (5)
620
+ 0.333
621
+
622
+ > <rings> (5)
623
+ 5
624
+
625
+ > <aromatic_rings> (5)
626
+ 3
627
+
628
+ > <lipinski_violations> (5)
629
+ 0
630
+
631
+ > <cation_pi_lys183_A> (5)
632
+ 5.29
633
+
634
+ > <cation_pi_lys276_A> (5)
635
+ 6.28
636
+
637
+ > <cation_pi_lys173_A> (5)
638
+ 12.51
639
+
640
+ > <murcko_scaffold> (5)
641
+ O=C1NCCN1c1ccc2ccc(CC3Cc4ccncc4C3)cc2c1
642
+
643
+ > <contact_residues> (5)
644
+ THR180; LYS183; ILE184; ASN272; LYS276; VAL282; ASP283; LEU286; PHE287; ILE288; MET290
645
+
646
+ $$$$
647
+ 68_RPIA_II260830000115580730755a
648
+ RDKit 3D
649
+
650
+ 27 30 0 0 0 0 0 0 0 0999 V2000
651
+ -5.9220 13.6660 -6.5540 C 0 0 0 0 0 0 0 0 0 0 0 0
652
+ -6.7350 13.7310 -5.4230 C 0 0 0 0 0 0 0 0 0 0 0 0
653
+ -6.1610 13.7510 -4.1520 C 0 0 0 0 0 0 0 0 0 0 0 0
654
+ -4.7680 13.6990 -3.9840 C 0 0 0 0 0 0 0 0 0 0 0 0
655
+ -4.2250 13.7420 -2.6970 C 0 0 0 0 0 0 0 0 0 0 0 0
656
+ -2.8390 13.7390 -2.4800 C 0 0 0 0 0 0 0 0 0 0 0 0
657
+ -2.3550 13.8730 -1.0610 C 0 0 0 0 0 0 0 0 0 0 0 0
658
+ -1.9690 13.6310 -3.5830 C 0 0 0 0 0 0 0 0 0 0 0 0
659
+ -2.4980 13.5330 -4.8970 C 0 0 0 0 0 0 0 0 0 0 0 0
660
+ -1.5910 13.3230 -6.0910 C 0 0 0 0 0 0 0 0 0 0 0 0
661
+ -3.9130 13.6120 -5.1070 C 0 0 0 0 0 0 0 0 0 0 0 0
662
+ -4.5290 13.6070 -6.3840 C 0 0 0 0 0 0 0 0 0 0 0 0
663
+ -6.5050 13.6400 -7.9050 C 0 0 0 0 0 0 0 0 0 0 0 0
664
+ -7.4010 13.5330 -10.6110 C 0 0 0 0 0 0 0 0 0 0 0 0
665
+ -6.1150 13.3420 -10.2570 C 0 0 0 0 0 0 0 0 0 0 0 0
666
+ -8.3560 13.8170 -9.4760 C 0 0 0 0 0 0 0 0 0 0 0 0
667
+ -5.6600 13.4040 -8.9650 N 0 0 0 0 0 0 0 0 0 0 0 0
668
+ -7.8160 13.8560 -8.0890 C 0 0 0 0 0 0 0 0 0 0 0 0
669
+ -9.5560 14.0090 -9.6610 O 0 0 0 0 0 0 0 0 0 0 0 0
670
+ -7.9340 13.4900 -11.8800 O 0 0 0 0 0 0 0 0 0 0 0 0
671
+ -7.1880 14.0950 -12.9260 C 0 0 0 0 0 0 0 0 0 0 0 0
672
+ -0.5770 13.6300 -3.3350 N 0 0 0 0 0 0 0 0 0 0 0 0
673
+ 0.1180 14.8430 -2.9580 C 0 0 0 0 0 0 0 0 0 0 0 0
674
+ 0.1710 12.5100 -2.9370 C 0 0 0 0 0 0 0 0 0 0 0 0
675
+ 1.5500 14.3700 -2.7490 C 0 0 0 0 0 0 0 0 0 0 0 0
676
+ 1.4010 12.9710 -2.4720 N 0 0 0 0 0 0 0 0 0 0 0 0
677
+ -0.1280 11.3290 -2.9870 O 0 0 0 0 0 0 0 0 0 0 0 0
678
+ 2 1 2 0
679
+ 3 2 1 0
680
+ 4 3 2 0
681
+ 5 4 1 0
682
+ 6 5 2 0
683
+ 7 6 1 0
684
+ 8 6 1 0
685
+ 9 8 2 0
686
+ 10 9 1 0
687
+ 11 9 1 0
688
+ 11 4 1 0
689
+ 12 1 1 0
690
+ 12 11 2 0
691
+ 13 1 1 0
692
+ 15 14 2 0
693
+ 16 14 1 0
694
+ 17 15 1 0
695
+ 17 13 1 0
696
+ 18 16 1 0
697
+ 18 13 2 0
698
+ 19 16 2 0
699
+ 20 14 1 0
700
+ 21 20 1 0
701
+ 22 8 1 0
702
+ 23 22 1 0
703
+ 24 22 1 0
704
+ 25 23 1 0
705
+ 26 25 1 0
706
+ 26 24 1 0
707
+ 27 24 2 0
708
+ M END
709
+ > <design_id> (6)
710
+ 68_RPIA_II260830000115580730755a
711
+
712
+ > <vina_kcal_mol> (6)
713
+ -8.2
714
+
715
+ > <smiles> (6)
716
+ COc1c[nH]c(-c2ccc3cc(C)c(N4CCNC4=O)c(C)c3c2)cc1=O
717
+
718
+ > <mw> (6)
719
+ 363.42
720
+
721
+ > <clogp> (6)
722
+ 3.35
723
+
724
+ > <tpsa> (6)
725
+ 74.43
726
+
727
+ > <hbd> (6)
728
+ 2
729
+
730
+ > <hba> (6)
731
+ 3
732
+
733
+ > <rotatable_bonds> (6)
734
+ 3
735
+
736
+ > <heavy_atoms> (6)
737
+ 27
738
+
739
+ > <qed> (6)
740
+ 0.749
741
+
742
+ > <ligand_efficiency> (6)
743
+ 0.415
744
+
745
+ > <fsp3> (6)
746
+ 0.238
747
+
748
+ > <rings> (6)
749
+ 4
750
+
751
+ > <aromatic_rings> (6)
752
+ 3
753
+
754
+ > <lipinski_violations> (6)
755
+ 0
756
+
757
+ > <cation_pi_lys183_A> (6)
758
+ 5.69
759
+
760
+ > <cation_pi_lys276_A> (6)
761
+ 4.95
762
+
763
+ > <cation_pi_lys173_A> (6)
764
+ 12.46
765
+
766
+ > <murcko_scaffold> (6)
767
+ O=C1NCCN1c1ccc2ccc(-c3cc(=O)cc[nH]3)cc2c1
768
+
769
+ > <contact_residues> (6)
770
+ LYS183; ILE184; GLY187; ASN272; LYS276; VAL282; ASP283; LEU286; PHE287; ILE288; MET290
771
+
772
+ $$$$
773
+ 68_RPIA_II2608300001155807109085a
774
+ RDKit 3D
775
+
776
+ 29 32 0 0 0 0 0 0 0 0999 V2000
777
+ -5.3930 13.7770 -5.5600 C 0 0 0 0 0 0 0 0 0 0 0 0
778
+ -5.4220 13.6060 -4.1740 C 0 0 0 0 0 0 0 0 0 0 0 0
779
+ -4.2340 13.4300 -3.4620 C 0 0 0 0 0 0 0 0 0 0 0 0
780
+ -3.0180 13.4400 -4.1390 C 0 0 0 0 0 0 0 0 0 0 0 0
781
+ -2.9630 13.5780 -5.4730 N 0 0 0 0 0 0 0 0 0 0 0 0
782
+ -4.1300 13.7490 -6.1460 C 0 0 0 0 0 0 0 0 0 0 0 0
783
+ -6.6160 13.9670 -6.3490 C 0 0 0 0 0 0 0 0 0 0 0 0
784
+ -10.2520 14.0970 -9.9630 C 0 0 0 0 0 0 0 0 0 0 0 0
785
+ -10.1270 14.5410 -8.6370 C 0 0 0 0 0 0 0 0 0 0 0 0
786
+ -9.1980 13.3630 -10.5430 C 0 0 0 0 0 0 0 0 0 0 0 0
787
+ -8.9620 14.3300 -7.8930 C 0 0 0 0 0 0 0 0 0 0 0 0
788
+ -8.0280 13.0900 -9.7830 C 0 0 0 0 0 0 0 0 0 0 0 0
789
+ -8.8670 14.8370 -6.5870 C 0 0 0 0 0 0 0 0 0 0 0 0
790
+ -7.8860 13.6150 -8.4590 C 0 0 0 0 0 0 0 0 0 0 0 0
791
+ -7.7120 14.6570 -5.8260 C 0 0 0 0 0 0 0 0 0 0 0 0
792
+ -6.7240 13.4590 -7.6590 C 0 0 0 0 0 0 0 0 0 0 0 0
793
+ -11.5180 14.4640 -10.6910 C 0 0 0 0 0 0 0 0 0 0 0 0
794
+ -6.9400 12.2010 -10.3470 C 0 0 0 0 0 0 0 0 0 0 0 0
795
+ -9.2700 12.9510 -11.8940 N 0 0 0 0 0 0 0 0 0 0 0 0
796
+ -8.6460 13.7090 -12.9580 C 0 0 0 0 0 0 0 0 0 0 0 0
797
+ -10.1470 11.9950 -12.4210 C 0 0 0 0 0 0 0 0 0 0 0 0
798
+ -9.4690 13.3390 -14.1850 C 0 0 0 0 0 0 0 0 0 0 0 0
799
+ -10.1100 12.1100 -13.8090 N 0 0 0 0 0 0 0 0 0 0 0 0
800
+ -10.8510 11.1890 -11.8380 O 0 0 0 0 0 0 0 0 0 0 0 0
801
+ -1.8430 13.2090 -3.4010 N 0 0 0 0 0 0 0 0 0 0 0 0
802
+ -0.6910 12.7480 -4.2100 C 0 0 0 0 0 0 0 0 0 0 0 0
803
+ 0.4340 12.1280 -3.3710 C 0 0 0 0 0 0 0 0 0 0 0 0
804
+ 1.2740 13.0170 -2.7570 N 0 0 0 0 0 0 0 0 0 0 0 0
805
+ 0.6400 10.9190 -3.3050 O 0 0 0 0 0 0 0 0 0 0 0 0
806
+ 2 1 2 0
807
+ 3 2 1 0
808
+ 4 3 2 0
809
+ 5 4 1 0
810
+ 6 5 2 0
811
+ 6 1 1 0
812
+ 7 1 1 0
813
+ 9 8 2 0
814
+ 10 8 1 0
815
+ 11 9 1 0
816
+ 12 10 2 0
817
+ 13 11 2 0
818
+ 14 12 1 0
819
+ 14 11 1 0
820
+ 15 13 1 0
821
+ 15 7 2 0
822
+ 16 14 2 0
823
+ 16 7 1 0
824
+ 17 8 1 0
825
+ 18 12 1 0
826
+ 19 10 1 0
827
+ 20 19 1 0
828
+ 21 19 1 0
829
+ 22 20 1 0
830
+ 23 22 1 0
831
+ 23 21 1 0
832
+ 24 21 2 0
833
+ 25 4 1 0
834
+ 26 25 1 0
835
+ 27 26 1 0
836
+ 28 27 1 0
837
+ 29 27 2 0
838
+ M END
839
+ > <design_id> (7)
840
+ 68_RPIA_II2608300001155807109085a
841
+
842
+ > <vina_kcal_mol> (7)
843
+ -8.1
844
+
845
+ > <smiles> (7)
846
+ Cc1cc2ccc(-c3ccc(NCC(N)=O)nc3)cc2c(C)c1N1CCNC1=O
847
+
848
+ > <mw> (7)
849
+ 389.46
850
+
851
+ > <clogp> (7)
852
+ 2.95
853
+
854
+ > <tpsa> (7)
855
+ 100.35
856
+
857
+ > <hbd> (7)
858
+ 3
859
+
860
+ > <hba> (7)
861
+ 4
862
+
863
+ > <rotatable_bonds> (7)
864
+ 5
865
+
866
+ > <heavy_atoms> (7)
867
+ 29
868
+
869
+ > <qed> (7)
870
+ 0.624
871
+
872
+ > <ligand_efficiency> (7)
873
+ 0.381
874
+
875
+ > <fsp3> (7)
876
+ 0.227
877
+
878
+ > <rings> (7)
879
+ 4
880
+
881
+ > <aromatic_rings> (7)
882
+ 3
883
+
884
+ > <lipinski_violations> (7)
885
+ 0
886
+
887
+ > <cation_pi_lys183_A> (7)
888
+ 5.61
889
+
890
+ > <cation_pi_lys276_A> (7)
891
+ 6.74
892
+
893
+ > <cation_pi_lys173_A> (7)
894
+ 12.47
895
+
896
+ > <murcko_scaffold> (7)
897
+ O=C1NCCN1c1ccc2ccc(-c3cccnc3)cc2c1
898
+
899
+ > <contact_residues> (7)
900
+ THR180; LYS183; ILE184; GLY187; TYR188; ASN272; VAL282; ASP283; LEU286; PHE287; ILE288; MET290
901
+
902
+ $$$$
903
+ 68_RPIA_II260830000115580715263a
904
+ RDKit 3D
905
+
906
+ 29 32 0 0 0 0 0 0 0 0999 V2000
907
+ -5.6910 13.5800 -8.4230 N 0 0 0 0 0 0 0 0 0 0 0 0
908
+ -5.2880 13.6680 -7.0840 C 0 0 0 0 0 0 0 0 0 0 0 0
909
+ -2.5110 13.7040 -2.7740 C 0 0 0 0 0 0 0 0 0 0 0 0
910
+ -3.8750 13.7450 -3.0940 C 0 0 0 0 0 0 0 0 0 0 0 0
911
+ -1.5660 13.5420 -3.8080 C 0 0 0 0 0 0 0 0 0 0 0 0
912
+ -4.3210 13.6910 -4.4190 C 0 0 0 0 0 0 0 0 0 0 0 0
913
+ -2.0000 13.4340 -5.1550 C 0 0 0 0 0 0 0 0 0 0 0 0
914
+ -5.6940 13.7680 -4.6970 C 0 0 0 0 0 0 0 0 0 0 0 0
915
+ -3.3920 13.5550 -5.4710 C 0 0 0 0 0 0 0 0 0 0 0 0
916
+ -6.1690 13.7390 -6.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
917
+ -3.9180 13.5440 -6.7910 C 0 0 0 0 0 0 0 0 0 0 0 0
918
+ -2.1270 13.8490 -1.3250 C 0 0 0 0 0 0 0 0 0 0 0 0
919
+ -1.0170 13.1660 -6.2730 C 0 0 0 0 0 0 0 0 0 0 0 0
920
+ -0.1970 13.4980 -3.4560 N 0 0 0 0 0 0 0 0 0 0 0 0
921
+ 0.4960 14.6880 -3.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
922
+ 0.4830 12.3550 -3.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
923
+ 1.8920 14.1750 -2.6850 C 0 0 0 0 0 0 0 0 0 0 0 0
924
+ 1.6820 12.7780 -2.4350 N 0 0 0 0 0 0 0 0 0 0 0 0
925
+ 0.1540 11.1840 -3.0850 O 0 0 0 0 0 0 0 0 0 0 0 0
926
+ -7.1010 13.3390 -8.7380 C 0 0 0 0 0 0 0 0 0 0 0 0
927
+ -7.6360 14.4160 -9.7110 C 0 0 1 0 0 0 0 0 0 0 0 0
928
+ -6.5030 15.2640 -10.3050 C 0 0 0 0 0 0 0 0 0 0 0 0
929
+ -8.4820 13.7850 -10.8080 C 0 0 0 0 0 0 0 0 0 0 0 0
930
+ -8.8870 12.4420 -10.7460 C 0 0 0 0 0 0 0 0 0 0 0 0
931
+ -8.8850 14.5580 -11.9090 C 0 0 0 0 0 0 0 0 0 0 0 0
932
+ -9.6700 11.8860 -11.7600 C 0 0 0 0 0 0 0 0 0 0 0 0
933
+ -9.6680 13.9960 -12.9170 C 0 0 0 0 0 0 0 0 0 0 0 0
934
+ -10.0630 12.6620 -12.8470 C 0 0 0 0 0 0 0 0 0 0 0 0
935
+ -10.2000 15.0530 -14.3910 Br 0 0 0 0 0 0 0 0 0 0 0 0
936
+ 2 1 1 0
937
+ 4 3 2 0
938
+ 5 3 1 0
939
+ 6 4 1 0
940
+ 7 5 2 0
941
+ 8 6 2 0
942
+ 9 7 1 0
943
+ 9 6 1 0
944
+ 10 8 1 0
945
+ 10 2 2 0
946
+ 11 9 2 0
947
+ 11 2 1 0
948
+ 12 3 1 0
949
+ 13 7 1 0
950
+ 14 5 1 0
951
+ 15 14 1 0
952
+ 16 14 1 0
953
+ 17 15 1 0
954
+ 18 17 1 0
955
+ 18 16 1 0
956
+ 19 16 2 0
957
+ 20 1 1 0
958
+ 21 20 1 0
959
+ 21 22 1 6
960
+ 23 21 1 0
961
+ 24 23 2 0
962
+ 25 23 1 0
963
+ 26 24 1 0
964
+ 27 25 2 0
965
+ 28 27 1 0
966
+ 28 26 2 0
967
+ 29 27 1 0
968
+ M END
969
+ > <design_id> (8)
970
+ 68_RPIA_II260830000115580715263a
971
+
972
+ > <vina_kcal_mol> (8)
973
+ -8.1
974
+
975
+ > <smiles> (8)
976
+ Cc1cc2ccc(NCC(C)c3cccc(Br)c3)cc2c(C)c1N1CCNC1=O
977
+
978
+ > <mw> (8)
979
+ 452.4
980
+
981
+ > <clogp> (8)
982
+ 5.96
983
+
984
+ > <tpsa> (8)
985
+ 44.37
986
+
987
+ > <hbd> (8)
988
+ 2
989
+
990
+ > <hba> (8)
991
+ 2
992
+
993
+ > <rotatable_bonds> (8)
994
+ 5
995
+
996
+ > <heavy_atoms> (8)
997
+ 29
998
+
999
+ > <qed> (8)
1000
+ 0.502
1001
+
1002
+ > <ligand_efficiency> (8)
1003
+ 0.381
1004
+
1005
+ > <fsp3> (8)
1006
+ 0.292
1007
+
1008
+ > <rings> (8)
1009
+ 4
1010
+
1011
+ > <aromatic_rings> (8)
1012
+ 3
1013
+
1014
+ > <lipinski_violations> (8)
1015
+ 1
1016
+
1017
+ > <cation_pi_lys183_A> (8)
1018
+ 5.35
1019
+
1020
+ > <cation_pi_lys276_A> (8)
1021
+ 6.43
1022
+
1023
+ > <cation_pi_lys173_A> (8)
1024
+ 12.53
1025
+
1026
+ > <murcko_scaffold> (8)
1027
+ O=C1NCCN1c1ccc2ccc(NCCc3ccccc3)cc2c1
1028
+
1029
+ > <contact_residues> (8)
1030
+ THR180; LYS183; ILE184; ASN272; LYS276; VAL282; ASP283; LEU286; PHE287; ILE288; MET290
1031
+
1032
+ $$$$
1033
+ 68_RPIA_II260830000115580750598a
1034
+ RDKit 3D
1035
+
1036
+ 29 32 0 0 0 0 0 0 0 0999 V2000
1037
+ -5.5550 13.5750 -8.3960 N 0 0 0 0 0 0 0 0 0 0 0 0
1038
+ -5.1310 13.6800 -7.0550 C 0 0 0 0 0 0 0 0 0 0 0 0
1039
+ -2.4750 13.5210 -2.6940 C 0 0 0 0 0 0 0 0 0 0 0 0
1040
+ -3.8300 13.4710 -3.0520 C 0 0 0 0 0 0 0 0 0 0 0 0
1041
+ -1.5030 13.6180 -3.7090 C 0 0 0 0 0 0 0 0 0 0 0 0
1042
+ -4.2450 13.5570 -4.3860 C 0 0 0 0 0 0 0 0 0 0 0 0
1043
+ -1.8980 13.7000 -5.0690 C 0 0 0 0 0 0 0 0 0 0 0 0
1044
+ -5.6120 13.4820 -4.6980 C 0 0 0 0 0 0 0 0 0 0 0 0
1045
+ -3.2860 13.6980 -5.4120 C 0 0 0 0 0 0 0 0 0 0 0 0
1046
+ -6.0470 13.5210 -6.0220 C 0 0 0 0 0 0 0 0 0 0 0 0
1047
+ -3.7680 13.7870 -6.7410 C 0 0 0 0 0 0 0 0 0 0 0 0
1048
+ -2.1440 13.4630 -1.2260 C 0 0 0 0 0 0 0 0 0 0 0 0
1049
+ -0.8640 13.7300 -6.1750 C 0 0 0 0 0 0 0 0 0 0 0 0
1050
+ -0.1260 13.6590 -3.3980 N 0 0 0 0 0 0 0 0 0 0 0 0
1051
+ 0.4840 14.8850 -2.9250 C 0 0 0 0 0 0 0 0 0 0 0 0
1052
+ 0.6360 12.5560 -2.9780 C 0 0 0 0 0 0 0 0 0 0 0 0
1053
+ 1.9160 14.4640 -2.6330 C 0 0 0 0 0 0 0 0 0 0 0 0
1054
+ 1.8090 13.0500 -2.4130 N 0 0 0 0 0 0 0 0 0 0 0 0
1055
+ 0.3890 11.3680 -3.0920 O 0 0 0 0 0 0 0 0 0 0 0 0
1056
+ -6.9550 13.1020 -8.5130 C 0 0 0 0 0 0 0 0 0 0 0 0
1057
+ -7.6970 13.8120 -9.6530 C 0 0 0 0 0 0 0 0 0 0 0 0
1058
+ -7.5900 15.0250 -9.8280 O 0 0 0 0 0 0 0 0 0 0 0 0
1059
+ -8.4110 12.9350 -10.4670 N 0 0 0 0 0 0 0 0 0 0 0 0
1060
+ -8.9240 13.3950 -11.6450 N 0 0 0 0 0 0 0 0 0 0 0 0
1061
+ -9.7980 12.6570 -12.2530 C 0 0 0 0 0 0 0 0 0 0 0 0
1062
+ -10.3470 13.0810 -13.5900 C 0 0 0 0 0 0 0 0 0 0 0 0
1063
+ -10.3770 11.3450 -11.7860 C 0 0 0 0 0 0 0 0 0 0 0 0
1064
+ -10.9700 11.7820 -14.0840 C 0 0 0 0 0 0 0 0 0 0 0 0
1065
+ -11.4730 11.1010 -12.8170 C 0 0 0 0 0 0 0 0 0 0 0 0
1066
+ 2 1 1 0
1067
+ 4 3 2 0
1068
+ 5 3 1 0
1069
+ 6 4 1 0
1070
+ 7 5 2 0
1071
+ 8 6 2 0
1072
+ 9 7 1 0
1073
+ 9 6 1 0
1074
+ 10 8 1 0
1075
+ 10 2 2 0
1076
+ 11 2 1 0
1077
+ 11 9 2 0
1078
+ 12 3 1 0
1079
+ 13 7 1 0
1080
+ 14 5 1 0
1081
+ 15 14 1 0
1082
+ 16 14 1 0
1083
+ 17 15 1 0
1084
+ 18 17 1 0
1085
+ 18 16 1 0
1086
+ 19 16 2 0
1087
+ 20 1 1 0
1088
+ 21 20 1 0
1089
+ 22 21 2 0
1090
+ 23 21 1 0
1091
+ 24 23 1 0
1092
+ 25 24 2 3
1093
+ 26 25 1 0
1094
+ 27 25 1 0
1095
+ 28 26 1 0
1096
+ 29 28 1 0
1097
+ 29 27 1 0
1098
+ M END
1099
+ > <design_id> (9)
1100
+ 68_RPIA_II260830000115580750598a
1101
+
1102
+ > <vina_kcal_mol> (9)
1103
+ -8.1
1104
+
1105
+ > <smiles> (9)
1106
+ Cc1cc2ccc(NCC(=O)NN=C3CCCC3)cc2c(C)c1N1CCNC1=O
1107
+
1108
+ > <mw> (9)
1109
+ 393.49
1110
+
1111
+ > <clogp> (9)
1112
+ 3.44
1113
+
1114
+ > <tpsa> (9)
1115
+ 85.83
1116
+
1117
+ > <hbd> (9)
1118
+ 3
1119
+
1120
+ > <hba> (9)
1121
+ 4
1122
+
1123
+ > <rotatable_bonds> (9)
1124
+ 5
1125
+
1126
+ > <heavy_atoms> (9)
1127
+ 29
1128
+
1129
+ > <qed> (9)
1130
+ 0.68
1131
+
1132
+ > <ligand_efficiency> (9)
1133
+ 0.381
1134
+
1135
+ > <fsp3> (9)
1136
+ 0.409
1137
+
1138
+ > <rings> (9)
1139
+ 4
1140
+
1141
+ > <aromatic_rings> (9)
1142
+ 2
1143
+
1144
+ > <lipinski_violations> (9)
1145
+ 0
1146
+
1147
+ > <cation_pi_lys183_A> (9)
1148
+ 5.35
1149
+
1150
+ > <cation_pi_lys276_A> (9)
1151
+ 6.55
1152
+
1153
+ > <cation_pi_lys173_A> (9)
1154
+ 12.52
1155
+
1156
+ > <murcko_scaffold> (9)
1157
+ O=C(CNc1ccc2ccc(N3CCNC3=O)cc2c1)NN=C1CCCC1
1158
+
1159
+ > <contact_residues> (9)
1160
+ THR180; LYS183; ILE184; ASN253; ASN272; LYS276; VAL282; ASP283; LEU286; PHE287; ILE288; MET290
1161
+
1162
+ $$$$
1163
+ 68_RPIA_II260830000115580792799a
1164
+ RDKit 3D
1165
+
1166
+ 28 30 0 0 0 0 0 0 0 0999 V2000
1167
+ -7.6160 12.6500 -9.6590 C 0 0 0 0 0 0 0 0 0 0 0 0
1168
+ -8.4070 12.9970 -10.8270 N 0 0 0 0 0 0 0 0 0 0 0 0
1169
+ -7.8260 13.4610 -11.9860 C 0 0 0 0 0 0 0 0 0 0 0 0
1170
+ -6.6270 13.6930 -12.0920 O 0 0 0 0 0 0 0 0 0 0 0 0
1171
+ -8.8240 13.6680 -13.1060 C 0 0 0 0 0 0 0 0 0 0 0 0
1172
+ -8.1790 14.3330 -14.3150 C 0 0 0 0 0 0 0 0 0 0 0 0
1173
+ -8.4040 13.5390 -15.5330 C 0 0 0 0 0 0 0 0 0 0 0 0
1174
+ -8.5850 12.8920 -16.5300 C 0 0 0 0 0 0 0 0 0 0 0 0
1175
+ -7.0780 13.8620 -8.8950 C 0 0 0 0 0 0 0 0 0 0 0 0
1176
+ -5.7220 13.5900 -8.5330 O 0 0 0 0 0 0 0 0 0 0 0 0
1177
+ -5.4260 13.5740 -7.1970 C 0 0 0 0 0 0 0 0 0 0 0 0
1178
+ -6.3450 13.5590 -6.1570 C 0 0 0 0 0 0 0 0 0 0 0 0
1179
+ -4.0580 13.5760 -6.9000 C 0 0 0 0 0 0 0 0 0 0 0 0
1180
+ -5.8920 13.5550 -4.8370 C 0 0 0 0 0 0 0 0 0 0 0 0
1181
+ -3.5620 13.5570 -5.5720 C 0 0 0 0 0 0 0 0 0 0 0 0
1182
+ -4.5200 13.5580 -4.5350 C 0 0 0 0 0 0 0 0 0 0 0 0
1183
+ -2.1700 13.5330 -5.2330 C 0 0 0 0 0 0 0 0 0 0 0 0
1184
+ -4.1030 13.5710 -3.2000 C 0 0 0 0 0 0 0 0 0 0 0 0
1185
+ -1.7710 13.5960 -3.8720 C 0 0 0 0 0 0 0 0 0 0 0 0
1186
+ -2.7450 13.6180 -2.8530 C 0 0 0 0 0 0 0 0 0 0 0 0
1187
+ -1.1480 13.4190 -6.3430 C 0 0 0 0 0 0 0 0 0 0 0 0
1188
+ -2.4000 13.7080 -1.3900 C 0 0 0 0 0 0 0 0 0 0 0 0
1189
+ -0.4100 13.6380 -3.4910 N 0 0 0 0 0 0 0 0 0 0 0 0
1190
+ 0.2060 14.8770 -3.0650 C 0 0 0 0 0 0 0 0 0 0 0 0
1191
+ 0.3220 12.5470 -2.9930 C 0 0 0 0 0 0 0 0 0 0 0 0
1192
+ 1.6200 14.4510 -2.6990 C 0 0 0 0 0 0 0 0 0 0 0 0
1193
+ 1.4830 13.0530 -2.4130 N 0 0 0 0 0 0 0 0 0 0 0 0
1194
+ 0.0610 11.3570 -3.0480 O 0 0 0 0 0 0 0 0 0 0 0 0
1195
+ 2 1 1 0
1196
+ 3 2 1 0
1197
+ 4 3 2 0
1198
+ 5 3 1 0
1199
+ 6 5 1 0
1200
+ 7 6 1 0
1201
+ 8 7 3 0
1202
+ 9 1 1 0
1203
+ 10 9 1 0
1204
+ 11 10 1 0
1205
+ 12 11 2 0
1206
+ 13 11 1 0
1207
+ 14 12 1 0
1208
+ 15 13 2 0
1209
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1210
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1211
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1212
+ 18 16 1 0
1213
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1214
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1215
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1216
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1217
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1218
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1219
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1220
+ 25 23 1 0
1221
+ 26 24 1 0
1222
+ 27 26 1 0
1223
+ 27 25 1 0
1224
+ 28 25 2 0
1225
+ M END
1226
+ > <design_id> (10)
1227
+ 68_RPIA_II260830000115580792799a
1228
+
1229
+ > <vina_kcal_mol> (10)
1230
+ -8.1
1231
+
1232
+ > <smiles> (10)
1233
+ C#CCCC(=O)NCCOc1ccc2cc(C)c(N3CCNC3=O)c(C)c2c1
1234
+
1235
+ > <mw> (10)
1236
+ 379.46
1237
+
1238
+ > <clogp> (10)
1239
+ 2.89
1240
+
1241
+ > <tpsa> (10)
1242
+ 70.67
1243
+
1244
+ > <hbd> (10)
1245
+ 2
1246
+
1247
+ > <hba> (10)
1248
+ 3
1249
+
1250
+ > <rotatable_bonds> (10)
1251
+ 7
1252
+
1253
+ > <heavy_atoms> (10)
1254
+ 28
1255
+
1256
+ > <qed> (10)
1257
+ 0.574
1258
+
1259
+ > <ligand_efficiency> (10)
1260
+ 0.395
1261
+
1262
+ > <fsp3> (10)
1263
+ 0.364
1264
+
1265
+ > <rings> (10)
1266
+ 3
1267
+
1268
+ > <aromatic_rings> (10)
1269
+ 2
1270
+
1271
+ > <lipinski_violations> (10)
1272
+ 0
1273
+
1274
+ > <cation_pi_lys183_A> (10)
1275
+ 5.35
1276
+
1277
+ > <cation_pi_lys276_A> (10)
1278
+ 6.5
1279
+
1280
+ > <cation_pi_lys173_A> (10)
1281
+ 12.47
1282
+
1283
+ > <murcko_scaffold> (10)
1284
+ O=C1NCCN1c1ccc2ccccc2c1
1285
+
1286
+ > <contact_residues> (10)
1287
+ THR180; LYS183; ILE184; ILE218; ASN272; LYS276; VAL282; ASP283; LEU286; PHE287; ILE288; MET290
1288
+
1289
+ $$$$
1290
+ 68_RPIA_II260830000115580797625a
1291
+ RDKit 3D
1292
+
1293
+ 29 32 0 0 0 0 0 0 0 0999 V2000
1294
+ -5.4180 13.9450 -8.8690 N 0 0 0 0 0 0 0 0 0 0 0 0
1295
+ -6.5100 13.3510 -9.4590 C 0 0 0 0 0 0 0 0 0 0 0 0
1296
+ -7.3970 12.7150 -8.9050 O 0 0 0 0 0 0 0 0 0 0 0 0
1297
+ -6.5050 13.5700 -10.8230 N 0 0 0 0 0 0 0 0 0 0 0 0
1298
+ -5.0110 13.8450 -7.5230 C 0 0 0 0 0 0 0 0 0 0 0 0
1299
+ -2.7020 13.6560 -2.9690 C 0 0 0 0 0 0 0 0 0 0 0 0
1300
+ -4.0250 13.6160 -3.4290 C 0 0 0 0 0 0 0 0 0 0 0 0
1301
+ -1.6490 13.7140 -3.9030 C 0 0 0 0 0 0 0 0 0 0 0 0
1302
+ -4.3310 13.6830 -4.7920 C 0 0 0 0 0 0 0 0 0 0 0 0
1303
+ -1.9330 13.7310 -5.2940 C 0 0 0 0 0 0 0 0 0 0 0 0
1304
+ -5.6710 13.6870 -5.2050 C 0 0 0 0 0 0 0 0 0 0 0 0
1305
+ -3.2910 13.7560 -5.7470 C 0 0 0 0 0 0 0 0 0 0 0 0
1306
+ -6.0080 13.7690 -6.5560 C 0 0 0 0 0 0 0 0 0 0 0 0
1307
+ -3.6720 13.8470 -7.1130 C 0 0 0 0 0 0 0 0 0 0 0 0
1308
+ -2.4730 13.6480 -1.4810 C 0 0 0 0 0 0 0 0 0 0 0 0
1309
+ -0.8180 13.7030 -6.3190 C 0 0 0 0 0 0 0 0 0 0 0 0
1310
+ -0.3270 13.7550 -3.4070 N 0 0 0 0 0 0 0 0 0 0 0 0
1311
+ 0.1790 14.9370 -2.7420 C 0 0 0 0 0 0 0 0 0 0 0 0
1312
+ 0.4110 12.6300 -3.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
1313
+ 1.5750 14.5170 -2.3030 C 0 0 0 0 0 0 0 0 0 0 0 0
1314
+ 1.4890 13.0870 -2.2450 N 0 0 0 0 0 0 0 0 0 0 0 0
1315
+ 0.2160 11.4530 -3.2550 O 0 0 0 0 0 0 0 0 0 0 0 0
1316
+ -7.5580 13.0170 -11.6610 C 0 0 0 0 0 0 0 0 0 0 0 0
1317
+ -8.2810 14.0720 -12.4990 C 0 0 0 0 0 0 0 0 0 0 0 0
1318
+ -7.9800 13.9300 -13.9130 N 0 0 0 0 0 0 0 0 0 0 0 0
1319
+ -8.9110 13.8800 -14.9170 C 0 0 0 0 0 0 0 0 0 0 0 0
1320
+ -6.7240 13.8180 -14.4480 C 0 0 0 0 0 0 0 0 0 0 0 0
1321
+ -8.2380 13.7430 -16.1110 C 0 0 0 0 0 0 0 0 0 0 0 0
1322
+ -6.8550 13.7030 -15.8160 C 0 0 0 0 0 0 0 0 0 0 0 0
1323
+ 2 1 1 0
1324
+ 3 2 2 0
1325
+ 4 2 1 0
1326
+ 5 1 1 0
1327
+ 7 6 2 0
1328
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1329
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1330
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1331
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1332
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1333
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1334
+ 13 11 1 0
1335
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1336
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1337
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1338
+ 15 6 1 0
1339
+ 16 10 1 0
1340
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1341
+ 18 17 1 0
1342
+ 19 17 1 0
1343
+ 20 18 1 0
1344
+ 21 20 1 0
1345
+ 21 19 1 0
1346
+ 22 19 2 0
1347
+ 23 4 1 0
1348
+ 24 23 1 0
1349
+ 25 24 1 0
1350
+ 26 25 1 0
1351
+ 27 25 1 0
1352
+ 28 26 2 0
1353
+ 29 28 1 0
1354
+ 29 27 2 0
1355
+ M END
1356
+ > <design_id> (11)
1357
+ 68_RPIA_II260830000115580797625a
1358
+
1359
+ > <vina_kcal_mol> (11)
1360
+ -8.1
1361
+
1362
+ > <smiles> (11)
1363
+ Cc1cc2ccc(NC(=O)NCCn3cccc3)cc2c(C)c1N1CCNC1=O
1364
+
1365
+ > <mw> (11)
1366
+ 391.48
1367
+
1368
+ > <clogp> (11)
1369
+ 3.61
1370
+
1371
+ > <tpsa> (11)
1372
+ 78.4
1373
+
1374
+ > <hbd> (11)
1375
+ 3
1376
+
1377
+ > <hba> (11)
1378
+ 2
1379
+
1380
+ > <rotatable_bonds> (11)
1381
+ 5
1382
+
1383
+ > <heavy_atoms> (11)
1384
+ 29
1385
+
1386
+ > <qed> (11)
1387
+ 0.621
1388
+
1389
+ > <ligand_efficiency> (11)
1390
+ 0.381
1391
+
1392
+ > <fsp3> (11)
1393
+ 0.273
1394
+
1395
+ > <rings> (11)
1396
+ 4
1397
+
1398
+ > <aromatic_rings> (11)
1399
+ 3
1400
+
1401
+ > <lipinski_violations> (11)
1402
+ 0
1403
+
1404
+ > <cation_pi_lys183_A> (11)
1405
+ 5.34
1406
+
1407
+ > <cation_pi_lys276_A> (11)
1408
+ 5.71
1409
+
1410
+ > <cation_pi_lys173_A> (11)
1411
+ 12.64
1412
+
1413
+ > <murcko_scaffold> (11)
1414
+ O=C(NCCn1cccc1)Nc1ccc2ccc(N3CCNC3=O)cc2c1
1415
+
1416
+ > <contact_residues> (11)
1417
+ THR180; LYS183; ILE184; ASN272; LYS276; VAL281; VAL282; ASP283; LEU286; PHE287; ILE288; MET290
1418
+
1419
+ $$$$
1420
+ 68_RPIA_II2608300001155807118803a
1421
+ RDKit 3D
1422
+
1423
+ 28 31 0 0 0 0 0 0 0 0999 V2000
1424
+ -5.5430 14.1510 -8.6570 C 0 0 1 0 0 0 0 0 0 0 0 0
1425
+ -5.2770 15.6080 -9.0750 C 0 0 0 0 0 0 0 0 0 0 0 0
1426
+ -5.0580 13.9690 -7.2220 C 0 0 0 0 0 0 0 0 0 0 0 0
1427
+ -2.4270 13.5490 -2.8550 C 0 0 0 0 0 0 0 0 0 0 0 0
1428
+ -3.7790 13.5230 -3.2240 C 0 0 0 0 0 0 0 0 0 0 0 0
1429
+ -1.4410 13.6510 -3.8570 C 0 0 0 0 0 0 0 0 0 0 0 0
1430
+ -4.1800 13.6540 -4.5570 C 0 0 0 0 0 0 0 0 0 0 0 0
1431
+ -1.8230 13.7350 -5.2220 C 0 0 0 0 0 0 0 0 0 0 0 0
1432
+ -5.5480 13.6670 -4.8730 C 0 0 0 0 0 0 0 0 0 0 0 0
1433
+ -3.2100 13.7820 -5.5750 C 0 0 0 0 0 0 0 0 0 0 0 0
1434
+ -5.9840 13.8170 -6.1890 C 0 0 0 0 0 0 0 0 0 0 0 0
1435
+ -3.6880 13.9470 -6.9010 C 0 0 0 0 0 0 0 0 0 0 0 0
1436
+ -2.1020 13.4820 -1.3870 C 0 0 0 0 0 0 0 0 0 0 0 0
1437
+ -0.7850 13.7510 -6.3230 C 0 0 0 0 0 0 0 0 0 0 0 0
1438
+ -0.0840 13.6710 -3.4560 N 0 0 0 0 0 0 0 0 0 0 0 0
1439
+ 0.5190 14.8760 -2.9240 C 0 0 0 0 0 0 0 0 0 0 0 0
1440
+ 0.6530 12.5490 -3.0460 C 0 0 0 0 0 0 0 0 0 0 0 0
1441
+ 1.9330 14.4310 -2.5830 C 0 0 0 0 0 0 0 0 0 0 0 0
1442
+ 1.8060 13.0120 -2.4150 N 0 0 0 0 0 0 0 0 0 0 0 0
1443
+ 0.4020 11.3660 -3.2020 O 0 0 0 0 0 0 0 0 0 0 0 0
1444
+ -7.0350 13.7220 -8.8530 C 0 0 2 0 0 0 0 0 0 0 0 0
1445
+ -7.1320 12.5110 -9.8190 C 0 0 0 0 0 0 0 0 0 0 0 0
1446
+ -7.9350 14.8940 -9.3310 C 0 0 1 0 0 0 0 0 0 0 0 0
1447
+ -8.4960 12.4050 -10.4890 C 0 0 0 0 0 0 0 0 0 0 0 0
1448
+ -8.1320 14.9090 -10.8480 C 0 0 0 0 0 0 0 0 0 0 0 0
1449
+ -8.7530 13.6120 -11.4020 C 0 0 2 0 0 0 0 0 0 0 0 0
1450
+ -10.2490 13.7620 -11.6810 C 0 0 0 0 0 0 0 0 0 0 0 0
1451
+ -9.2230 14.7930 -8.7180 O 0 0 0 0 0 0 0 0 0 0 0 0
1452
+ 1 2 1 1
1453
+ 3 1 1 0
1454
+ 5 4 2 0
1455
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1456
+ 7 5 1 0
1457
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1458
+ 9 7 2 0
1459
+ 10 8 1 0
1460
+ 10 7 1 0
1461
+ 11 9 1 0
1462
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1463
+ 12 10 2 0
1464
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1465
+ 13 4 1 0
1466
+ 14 8 1 0
1467
+ 15 6 1 0
1468
+ 16 15 1 0
1469
+ 17 15 1 0
1470
+ 18 16 1 0
1471
+ 19 18 1 0
1472
+ 19 17 1 0
1473
+ 20 17 2 0
1474
+ 21 1 1 0
1475
+ 21 22 1 6
1476
+ 23 21 1 0
1477
+ 24 22 1 0
1478
+ 25 23 1 0
1479
+ 26 25 1 0
1480
+ 26 24 1 0
1481
+ 26 27 1 1
1482
+ 23 28 1 1
1483
+ M END
1484
+ > <design_id> (12)
1485
+ 68_RPIA_II2608300001155807118803a
1486
+
1487
+ > <vina_kcal_mol> (12)
1488
+ -8.0
1489
+
1490
+ > <smiles> (12)
1491
+ Cc1cc2ccc(C(C)C3CCC(C)CC3O)cc2c(C)c1N1CCNC1=O
1492
+
1493
+ > <mw> (12)
1494
+ 380.53
1495
+
1496
+ > <clogp> (12)
1497
+ 4.89
1498
+
1499
+ > <tpsa> (12)
1500
+ 52.57
1501
+
1502
+ > <hbd> (12)
1503
+ 2
1504
+
1505
+ > <hba> (12)
1506
+ 2
1507
+
1508
+ > <rotatable_bonds> (12)
1509
+ 3
1510
+
1511
+ > <heavy_atoms> (12)
1512
+ 28
1513
+
1514
+ > <qed> (12)
1515
+ 0.797
1516
+
1517
+ > <ligand_efficiency> (12)
1518
+ 0.39
1519
+
1520
+ > <fsp3> (12)
1521
+ 0.542
1522
+
1523
+ > <rings> (12)
1524
+ 4
1525
+
1526
+ > <aromatic_rings> (12)
1527
+ 2
1528
+
1529
+ > <lipinski_violations> (12)
1530
+ 0
1531
+
1532
+ > <cation_pi_lys183_A> (12)
1533
+ 5.3
1534
+
1535
+ > <cation_pi_lys276_A> (12)
1536
+ 6.35
1537
+
1538
+ > <cation_pi_lys173_A> (12)
1539
+ 12.61
1540
+
1541
+ > <murcko_scaffold> (12)
1542
+ O=C1NCCN1c1ccc2ccc(CC3CCCCC3)cc2c1
1543
+
1544
+ > <contact_residues> (12)
1545
+ THR180; LYS183; ILE184; ASN272; LYS276; VAL282; ASP283; LEU286; PHE287; ILE288; MET290
1546
+
1547
+ $$$$
1548
+ 68_RPIA_II260830000115580713299a
1549
+ RDKit 3D
1550
+
1551
+ 28 31 0 0 0 0 0 0 0 0999 V2000
1552
+ -8.3470 14.0970 -12.0080 C 0 0 1 0 0 0 0 0 0 0 0 0
1553
+ -8.1990 12.8950 -11.0620 C 0 0 0 0 0 0 0 0 0 0 0 0
1554
+ -6.9080 12.9710 -10.2510 C 0 0 0 0 0 0 0 0 0 0 0 0
1555
+ -6.8870 14.2140 -9.3350 C 0 0 2 0 0 0 0 0 0 0 0 0
1556
+ -7.6530 15.4030 -9.9540 C 0 0 0 0 0 0 0 0 0 0 0 0
1557
+ -7.6500 15.3600 -11.4800 C 0 0 0 0 0 0 0 0 0 0 0 0
1558
+ -7.7620 13.7230 -13.3490 N 0 0 0 0 0 0 0 0 0 0 0 0
1559
+ -8.6300 12.9630 -14.3040 C 0 0 0 0 0 0 0 0 0 0 0 0
1560
+ -8.2540 13.2680 -15.7390 C 0 0 0 0 0 0 0 0 0 0 0 0
1561
+ -5.4430 14.6240 -8.9660 C 0 0 0 0 0 0 0 0 0 0 0 0
1562
+ -5.0960 14.3760 -7.5180 C 0 0 0 0 0 0 0 0 0 0 0 0
1563
+ -6.0980 14.2550 -6.5560 C 0 0 0 0 0 0 0 0 0 0 0 0
1564
+ -3.7550 14.2540 -7.1160 C 0 0 0 0 0 0 0 0 0 0 0 0
1565
+ -5.7610 14.0350 -5.2220 C 0 0 0 0 0 0 0 0 0 0 0 0
1566
+ -3.3790 14.0200 -5.7690 C 0 0 0 0 0 0 0 0 0 0 0 0
1567
+ -4.4200 13.9210 -4.8200 C 0 0 0 0 0 0 0 0 0 0 0 0
1568
+ -2.0270 13.8640 -5.3300 C 0 0 0 0 0 0 0 0 0 0 0 0
1569
+ -4.1140 13.7040 -3.4720 C 0 0 0 0 0 0 0 0 0 0 0 0
1570
+ -1.7420 13.6690 -3.9530 C 0 0 0 0 0 0 0 0 0 0 0 0
1571
+ -2.7920 13.6020 -3.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
1572
+ -0.9120 13.8670 -6.3540 C 0 0 0 0 0 0 0 0 0 0 0 0
1573
+ -2.5800 13.4210 -1.5360 C 0 0 0 0 0 0 0 0 0 0 0 0
1574
+ -0.3920 13.5770 -3.5430 N 0 0 0 0 0 0 0 0 0 0 0 0
1575
+ 0.2840 14.7270 -2.9760 C 0 0 0 0 0 0 0 0 0 0 0 0
1576
+ 0.2340 12.3980 -3.1030 C 0 0 0 0 0 0 0 0 0 0 0 0
1577
+ 1.6460 14.1710 -2.5880 C 0 0 0 0 0 0 0 0 0 0 0 0
1578
+ 1.3960 12.7670 -2.4300 N 0 0 0 0 0 0 0 0 0 0 0 0
1579
+ -0.1080 11.2410 -3.2750 O 0 0 0 0 0 0 0 0 0 0 0 0
1580
+ 2 1 1 0
1581
+ 3 2 1 0
1582
+ 4 3 1 0
1583
+ 5 4 1 0
1584
+ 6 1 1 0
1585
+ 6 5 1 0
1586
+ 1 7 1 6
1587
+ 8 7 1 0
1588
+ 9 8 1 0
1589
+ 4 10 1 6
1590
+ 11 10 1 0
1591
+ 12 11 2 0
1592
+ 13 11 1 0
1593
+ 14 12 1 0
1594
+ 15 13 2 0
1595
+ 16 14 2 0
1596
+ 16 15 1 0
1597
+ 17 15 1 0
1598
+ 18 16 1 0
1599
+ 19 17 2 0
1600
+ 20 19 1 0
1601
+ 20 18 2 0
1602
+ 21 17 1 0
1603
+ 22 20 1 0
1604
+ 23 19 1 0
1605
+ 24 23 1 0
1606
+ 25 23 1 0
1607
+ 26 24 1 0
1608
+ 27 26 1 0
1609
+ 27 25 1 0
1610
+ 28 25 2 0
1611
+ M CHG 1 7 1
1612
+ M END
1613
+ > <design_id> (13)
1614
+ 68_RPIA_II260830000115580713299a
1615
+
1616
+ > <vina_kcal_mol> (13)
1617
+ -8.0
1618
+
1619
+ > <smiles> (13)
1620
+ CC[NH2+]C1CCC(Cc2ccc3cc(C)c(N4CCNC4=O)c(C)c3c2)CC1
1621
+
1622
+ > <mw> (13)
1623
+ 380.56
1624
+
1625
+ > <clogp> (13)
1626
+ 3.67
1627
+
1628
+ > <tpsa> (13)
1629
+ 48.95
1630
+
1631
+ > <hbd> (13)
1632
+ 2
1633
+
1634
+ > <hba> (13)
1635
+ 1
1636
+
1637
+ > <rotatable_bonds> (13)
1638
+ 5
1639
+
1640
+ > <heavy_atoms> (13)
1641
+ 28
1642
+
1643
+ > <qed> (13)
1644
+ 0.817
1645
+
1646
+ > <ligand_efficiency> (13)
1647
+ 0.39
1648
+
1649
+ > <fsp3> (13)
1650
+ 0.542
1651
+
1652
+ > <rings> (13)
1653
+ 4
1654
+
1655
+ > <aromatic_rings> (13)
1656
+ 2
1657
+
1658
+ > <lipinski_violations> (13)
1659
+ 0
1660
+
1661
+ > <cation_pi_lys183_A> (13)
1662
+ 5.44
1663
+
1664
+ > <cation_pi_lys276_A> (13)
1665
+ 6.1
1666
+
1667
+ > <cation_pi_lys173_A> (13)
1668
+ 12.73
1669
+
1670
+ > <murcko_scaffold> (13)
1671
+ O=C1NCCN1c1ccc2ccc(CC3CCCCC3)cc2c1
1672
+
1673
+ > <contact_residues> (13)
1674
+ THR180; LYS183; ILE184; ASN272; LYS276; VAL282; ASP283; LEU286; PHE287; ILE288; MET290
1675
+
1676
+ $$$$
1677
+ 68_RPIA_II2608300001155807133014a
1678
+ RDKit 3D
1679
+
1680
+ 29 32 0 0 0 0 0 0 0 0999 V2000
1681
+ -6.3970 13.3610 -8.1190 C 0 0 0 0 0 0 0 0 0 0 0 0
1682
+ -7.1870 12.2850 -8.5510 C 0 0 0 0 0 0 0 0 0 0 0 0
1683
+ -7.6830 12.2440 -9.8510 C 0 0 0 0 0 0 0 0 0 0 0 0
1684
+ -7.3700 13.2910 -10.7030 C 0 0 0 0 0 0 0 0 0 0 0 0
1685
+ -6.6180 14.3610 -10.3240 N 0 0 0 0 0 0 0 0 0 0 0 0
1686
+ -6.1430 14.3850 -9.0450 C 0 0 0 0 0 0 0 0 0 0 0 0
1687
+ -5.3170 15.5880 -8.6760 C 0 0 0 0 0 0 0 0 0 0 0 0
1688
+ -5.8760 13.3790 -6.7490 C 0 0 0 0 0 0 0 0 0 0 0 0
1689
+ -2.9830 13.6310 -2.5420 C 0 0 0 0 0 0 0 0 0 0 0 0
1690
+ -4.3570 13.5800 -2.8180 C 0 0 0 0 0 0 0 0 0 0 0 0
1691
+ -2.0620 13.5170 -3.6030 C 0 0 0 0 0 0 0 0 0 0 0 0
1692
+ -4.8410 13.4850 -4.1260 C 0 0 0 0 0 0 0 0 0 0 0 0
1693
+ -2.5310 13.3540 -4.9330 C 0 0 0 0 0 0 0 0 0 0 0 0
1694
+ -6.2260 13.4960 -4.3600 C 0 0 0 0 0 0 0 0 0 0 0 0
1695
+ -3.9350 13.3910 -5.2050 C 0 0 0 0 0 0 0 0 0 0 0 0
1696
+ -6.7390 13.4420 -5.6550 C 0 0 0 0 0 0 0 0 0 0 0 0
1697
+ -4.4910 13.3430 -6.5090 C 0 0 0 0 0 0 0 0 0 0 0 0
1698
+ -2.5690 13.8350 -1.1090 C 0 0 0 0 0 0 0 0 0 0 0 0
1699
+ -1.5690 13.1110 -6.0760 C 0 0 0 0 0 0 0 0 0 0 0 0
1700
+ -0.6800 13.5960 -3.3060 N 0 0 0 0 0 0 0 0 0 0 0 0
1701
+ -0.0730 14.8280 -2.8460 C 0 0 0 0 0 0 0 0 0 0 0 0
1702
+ 0.1360 12.5050 -2.9640 C 0 0 0 0 0 0 0 0 0 0 0 0
1703
+ 1.3830 14.4370 -2.6350 C 0 0 0 0 0 0 0 0 0 0 0 0
1704
+ 1.3220 13.0160 -2.4430 N 0 0 0 0 0 0 0 0 0 0 0 0
1705
+ -0.0860 11.3120 -3.0920 O 0 0 0 0 0 0 0 0 0 0 0 0
1706
+ -7.8830 13.3330 -12.1260 C 0 0 0 0 0 0 0 0 0 0 0 0
1707
+ -9.1680 14.1420 -12.2130 N 0 0 0 0 0 0 0 0 0 0 0 0
1708
+ -8.9710 15.4790 -12.8560 C 0 0 0 0 0 0 0 0 0 0 0 0
1709
+ -10.3190 13.3820 -12.7690 C 0 0 0 0 0 0 0 0 0 0 0 0
1710
+ 2 1 2 0
1711
+ 3 2 1 0
1712
+ 4 3 2 0
1713
+ 5 4 1 0
1714
+ 6 5 2 0
1715
+ 6 1 1 0
1716
+ 7 6 1 0
1717
+ 8 1 1 0
1718
+ 10 9 2 0
1719
+ 11 9 1 0
1720
+ 12 10 1 0
1721
+ 13 11 2 0
1722
+ 14 12 2 0
1723
+ 15 13 1 0
1724
+ 15 12 1 0
1725
+ 16 8 2 0
1726
+ 16 14 1 0
1727
+ 17 8 1 0
1728
+ 17 15 2 0
1729
+ 18 9 1 0
1730
+ 19 13 1 0
1731
+ 20 11 1 0
1732
+ 21 20 1 0
1733
+ 22 20 1 0
1734
+ 23 21 1 0
1735
+ 24 23 1 0
1736
+ 24 22 1 0
1737
+ 25 22 2 0
1738
+ 26 4 1 0
1739
+ 27 26 1 0
1740
+ 28 27 1 0
1741
+ 29 27 1 0
1742
+ M CHG 1 27 1
1743
+ M END
1744
+ > <design_id> (14)
1745
+ 68_RPIA_II2608300001155807133014a
1746
+
1747
+ > <vina_kcal_mol> (14)
1748
+ -8.0
1749
+
1750
+ > <smiles> (14)
1751
+ Cc1cc2ccc(-c3ccc(C[NH+](C)C)nc3C)cc2c(C)c1N1CCNC1=O
1752
+
1753
+ > <mw> (14)
1754
+ 389.52
1755
+
1756
+ > <clogp> (14)
1757
+ 3.0
1758
+
1759
+ > <tpsa> (14)
1760
+ 49.67
1761
+
1762
+ > <hbd> (14)
1763
+ 2
1764
+
1765
+ > <hba> (14)
1766
+ 2
1767
+
1768
+ > <rotatable_bonds> (14)
1769
+ 4
1770
+
1771
+ > <heavy_atoms> (14)
1772
+ 29
1773
+
1774
+ > <qed> (14)
1775
+ 0.721
1776
+
1777
+ > <ligand_efficiency> (14)
1778
+ 0.377
1779
+
1780
+ > <fsp3> (14)
1781
+ 0.333
1782
+
1783
+ > <rings> (14)
1784
+ 4
1785
+
1786
+ > <aromatic_rings> (14)
1787
+ 3
1788
+
1789
+ > <lipinski_violations> (14)
1790
+ 0
1791
+
1792
+ > <cation_pi_lys183_A> (14)
1793
+ 5.55
1794
+
1795
+ > <cation_pi_lys276_A> (14)
1796
+ 4.82
1797
+
1798
+ > <cation_pi_lys173_A> (14)
1799
+ 12.29
1800
+
1801
+ > <murcko_scaffold> (14)
1802
+ O=C1NCCN1c1ccc2ccc(-c3cccnc3)cc2c1
1803
+
1804
+ > <contact_residues> (14)
1805
+ THR180; LYS183; ILE184; GLY187; ASN272; LYS276; VAL282; ASP283; LEU286; PHE287; ILE288; MET290
1806
+
1807
+ $$$$
1808
+ 68_RPIA_II2608300001155807137755a
1809
+ RDKit 3D
1810
+
1811
+ 27 30 0 0 0 0 0 0 0 0999 V2000
1812
+ -7.5300 13.4260 -8.8750 C 0 0 0 0 0 0 0 0 0 0 0 0
1813
+ -6.0810 13.8850 -8.6960 C 0 0 0 0 0 0 0 0 0 0 0 0
1814
+ -5.6300 13.7620 -7.2620 C 0 0 0 0 0 0 0 0 0 0 0 0
1815
+ -3.0050 13.4770 -2.8820 C 0 0 0 0 0 0 0 0 0 0 0 0
1816
+ -4.3590 13.4990 -3.2510 C 0 0 0 0 0 0 0 0 0 0 0 0
1817
+ -2.0240 13.4800 -3.8910 C 0 0 0 0 0 0 0 0 0 0 0 0
1818
+ -4.7620 13.5790 -4.5890 C 0 0 0 0 0 0 0 0 0 0 0 0
1819
+ -2.4090 13.5230 -5.2580 C 0 0 0 0 0 0 0 0 0 0 0 0
1820
+ -6.1290 13.6390 -4.9050 C 0 0 0 0 0 0 0 0 0 0 0 0
1821
+ -3.7920 13.6050 -5.6140 C 0 0 0 0 0 0 0 0 0 0 0 0
1822
+ -6.5610 13.7310 -6.2270 C 0 0 0 0 0 0 0 0 0 0 0 0
1823
+ -4.2630 13.7050 -6.9470 C 0 0 0 0 0 0 0 0 0 0 0 0
1824
+ -2.6920 13.4610 -1.4090 C 0 0 0 0 0 0 0 0 0 0 0 0
1825
+ -1.3690 13.4470 -6.3550 C 0 0 0 0 0 0 0 0 0 0 0 0
1826
+ -0.6450 13.4960 -3.5720 N 0 0 0 0 0 0 0 0 0 0 0 0
1827
+ -0.0280 14.7090 -3.0720 C 0 0 0 0 0 0 0 0 0 0 0 0
1828
+ 0.1050 12.3820 -3.1660 C 0 0 0 0 0 0 0 0 0 0 0 0
1829
+ 1.4000 14.2720 -2.7810 C 0 0 0 0 0 0 0 0 0 0 0 0
1830
+ 1.2790 12.8570 -2.5820 N 0 0 0 0 0 0 0 0 0 0 0 0
1831
+ -0.1450 11.1960 -3.2980 O 0 0 0 0 0 0 0 0 0 0 0 0
1832
+ -8.4070 14.5620 -9.4090 C 0 0 0 0 0 0 0 0 0 0 0 0
1833
+ -9.6150 14.0550 -10.1810 C 0 0 2 0 0 0 0 0 0 0 0 0
1834
+ -10.6080 15.0780 -10.6960 C 0 0 0 0 0 0 0 0 0 0 0 0
1835
+ -11.0110 14.1610 -9.5690 C 0 0 2 0 0 0 0 0 0 0 0 0
1836
+ -9.3530 12.8380 -11.0370 C 0 0 0 0 0 0 0 0 0 0 0 0
1837
+ -11.2780 14.7060 -8.2070 C 0 0 0 0 0 0 0 0 0 0 0 0
1838
+ -12.6840 14.8090 -8.0340 O 0 0 0 0 0 0 0 0 0 0 0 0
1839
+ 2 1 1 0
1840
+ 3 2 1 0
1841
+ 5 4 2 0
1842
+ 6 4 1 0
1843
+ 7 5 1 0
1844
+ 8 6 2 0
1845
+ 9 7 2 0
1846
+ 10 8 1 0
1847
+ 10 7 1 0
1848
+ 11 3 2 0
1849
+ 11 9 1 0
1850
+ 12 3 1 0
1851
+ 12 10 2 0
1852
+ 13 4 1 0
1853
+ 14 8 1 0
1854
+ 15 6 1 0
1855
+ 16 15 1 0
1856
+ 17 15 1 0
1857
+ 18 16 1 0
1858
+ 19 18 1 0
1859
+ 19 17 1 0
1860
+ 20 17 2 0
1861
+ 21 1 1 0
1862
+ 22 21 1 0
1863
+ 23 22 1 0
1864
+ 24 23 1 0
1865
+ 24 22 1 0
1866
+ 22 25 1 6
1867
+ 24 26 1 1
1868
+ 27 26 1 0
1869
+ M END
1870
+ > <design_id> (15)
1871
+ 68_RPIA_II2608300001155807137755a
1872
+
1873
+ > <vina_kcal_mol> (15)
1874
+ -8.0
1875
+
1876
+ > <smiles> (15)
1877
+ Cc1cc2ccc(CCCC3(C)CC3CO)cc2c(C)c1N1CCNC1=O
1878
+
1879
+ > <mw> (15)
1880
+ 366.51
1881
+
1882
+ > <clogp> (15)
1883
+ 4.33
1884
+
1885
+ > <tpsa> (15)
1886
+ 52.57
1887
+
1888
+ > <hbd> (15)
1889
+ 2
1890
+
1891
+ > <hba> (15)
1892
+ 2
1893
+
1894
+ > <rotatable_bonds> (15)
1895
+ 6
1896
+
1897
+ > <heavy_atoms> (15)
1898
+ 27
1899
+
1900
+ > <qed> (15)
1901
+ 0.8
1902
+
1903
+ > <ligand_efficiency> (15)
1904
+ 0.404
1905
+
1906
+ > <fsp3> (15)
1907
+ 0.522
1908
+
1909
+ > <rings> (15)
1910
+ 4
1911
+
1912
+ > <aromatic_rings> (15)
1913
+ 2
1914
+
1915
+ > <lipinski_violations> (15)
1916
+ 0
1917
+
1918
+ > <cation_pi_lys183_A> (15)
1919
+ 5.39
1920
+
1921
+ > <cation_pi_lys276_A> (15)
1922
+ 6.5
1923
+
1924
+ > <cation_pi_lys173_A> (15)
1925
+ 12.39
1926
+
1927
+ > <murcko_scaffold> (15)
1928
+ O=C1NCCN1c1ccc2ccc(CCCC3CC3)cc2c1
1929
+
1930
+ > <contact_residues> (15)
1931
+ THR180; LYS183; ILE184; GLY187; ASN272; LYS276; ASP283; LEU286; PHE287; ILE288; MET290
1932
+
1933
+ $$$$
1934
+ 68_RPIA_II260830000115580738965a
1935
+ RDKit 3D
1936
+
1937
+ 29 33 0 0 0 0 0 0 0 0999 V2000
1938
+ -5.6900 14.2210 -8.3220 O 0 0 0 0 0 0 0 0 0 0 0 0
1939
+ -5.1340 14.0630 -7.0820 C 0 0 0 0 0 0 0 0 0 0 0 0
1940
+ -2.4830 13.6180 -2.7440 C 0 0 0 0 0 0 0 0 0 0 0 0
1941
+ -3.8380 13.6020 -3.1030 C 0 0 0 0 0 0 0 0 0 0 0 0
1942
+ -1.5040 13.7120 -3.7520 C 0 0 0 0 0 0 0 0 0 0 0 0
1943
+ -4.2470 13.7380 -4.4330 C 0 0 0 0 0 0 0 0 0 0 0 0
1944
+ -1.8940 13.7990 -5.1150 C 0 0 0 0 0 0 0 0 0 0 0 0
1945
+ -5.6160 13.7620 -4.7380 C 0 0 0 0 0 0 0 0 0 0 0 0
1946
+ -3.2840 13.8600 -5.4600 C 0 0 0 0 0 0 0 0 0 0 0 0
1947
+ -6.0530 13.9190 -6.0510 C 0 0 0 0 0 0 0 0 0 0 0 0
1948
+ -3.7680 14.0340 -6.7850 C 0 0 0 0 0 0 0 0 0 0 0 0
1949
+ -2.1500 13.5490 -1.2770 C 0 0 0 0 0 0 0 0 0 0 0 0
1950
+ -0.8620 13.8010 -6.2220 C 0 0 0 0 0 0 0 0 0 0 0 0
1951
+ -0.1440 13.7250 -3.3610 N 0 0 0 0 0 0 0 0 0 0 0 0
1952
+ 0.4630 14.9160 -2.8040 C 0 0 0 0 0 0 0 0 0 0 0 0
1953
+ 0.5990 12.5940 -2.9860 C 0 0 0 0 0 0 0 0 0 0 0 0
1954
+ 1.8820 14.4650 -2.4880 C 0 0 0 0 0 0 0 0 0 0 0 0
1955
+ 1.7560 13.0420 -2.3540 N 0 0 0 0 0 0 0 0 0 0 0 0
1956
+ 0.3470 11.4140 -3.1710 O 0 0 0 0 0 0 0 0 0 0 0 0
1957
+ -6.9870 14.8140 -8.3870 C 0 0 0 0 0 0 0 0 0 0 0 0
1958
+ -7.7440 14.2110 -9.5510 C 0 0 0 0 0 0 0 0 0 0 0 0
1959
+ -7.0500 13.7180 -10.6700 C 0 0 0 0 0 0 0 0 0 0 0 0
1960
+ -9.1530 14.1820 -9.5330 C 0 0 0 0 0 0 0 0 0 0 0 0
1961
+ -7.7160 13.1750 -11.7780 C 0 0 0 0 0 0 0 0 0 0 0 0
1962
+ -9.8330 13.6440 -10.6350 C 0 0 0 0 0 0 0 0 0 0 0 0
1963
+ -9.1080 13.1600 -11.7140 C 0 0 0 0 0 0 0 0 0 0 0 0
1964
+ -11.1720 13.4930 -10.8770 N 0 0 0 0 0 0 0 0 0 0 0 0
1965
+ -10.0830 12.7260 -12.5670 N 0 0 0 0 0 0 0 0 0 0 0 0
1966
+ -11.3140 12.9280 -12.0700 N 0 0 0 0 0 0 0 0 0 0 0 0
1967
+ 2 1 1 0
1968
+ 4 3 2 0
1969
+ 5 3 1 0
1970
+ 6 4 1 0
1971
+ 7 5 2 0
1972
+ 8 6 2 0
1973
+ 9 7 1 0
1974
+ 9 6 1 0
1975
+ 10 8 1 0
1976
+ 10 2 2 0
1977
+ 11 9 2 0
1978
+ 11 2 1 0
1979
+ 12 3 1 0
1980
+ 13 7 1 0
1981
+ 14 5 1 0
1982
+ 15 14 1 0
1983
+ 16 14 1 0
1984
+ 17 15 1 0
1985
+ 18 17 1 0
1986
+ 18 16 1 0
1987
+ 19 16 2 0
1988
+ 20 1 1 0
1989
+ 21 20 1 0
1990
+ 22 21 2 0
1991
+ 23 21 1 0
1992
+ 24 22 1 0
1993
+ 25 23 2 0
1994
+ 26 24 2 0
1995
+ 26 25 1 0
1996
+ 27 25 1 0
1997
+ 28 26 1 0
1998
+ 29 27 2 0
1999
+ 29 28 1 0
2000
+ M END
2001
+ > <design_id> (16)
2002
+ 68_RPIA_II260830000115580738965a
2003
+
2004
+ > <vina_kcal_mol> (16)
2005
+ -8.0
2006
+
2007
+ > <smiles> (16)
2008
+ Cc1cc2ccc(OCc3ccc4[nH]nnc4c3)cc2c(C)c1N1CCNC1=O
2009
+
2010
+ > <mw> (16)
2011
+ 387.44
2012
+
2013
+ > <clogp> (16)
2014
+ 3.84
2015
+
2016
+ > <tpsa> (16)
2017
+ 83.14
2018
+
2019
+ > <hbd> (16)
2020
+ 2
2021
+
2022
+ > <hba> (16)
2023
+ 4
2024
+
2025
+ > <rotatable_bonds> (16)
2026
+ 4
2027
+
2028
+ > <heavy_atoms> (16)
2029
+ 29
2030
+
2031
+ > <qed> (16)
2032
+ 0.557
2033
+
2034
+ > <ligand_efficiency> (16)
2035
+ 0.377
2036
+
2037
+ > <fsp3> (16)
2038
+ 0.227
2039
+
2040
+ > <rings> (16)
2041
+ 5
2042
+
2043
+ > <aromatic_rings> (16)
2044
+ 4
2045
+
2046
+ > <lipinski_violations> (16)
2047
+ 0
2048
+
2049
+ > <cation_pi_lys183_A> (16)
2050
+ 5.43
2051
+
2052
+ > <cation_pi_lys276_A> (16)
2053
+ 5.68
2054
+
2055
+ > <cation_pi_lys173_A> (16)
2056
+ 12.65
2057
+
2058
+ > <murcko_scaffold> (16)
2059
+ O=C1NCCN1c1ccc2ccc(OCc3ccc4[nH]nnc4c3)cc2c1
2060
+
2061
+ > <contact_residues> (16)
2062
+ THR180; LYS183; ILE184; ASN272; LYS276; VAL282; ASP283; LEU286; PHE287; ILE288; MET290
2063
+
2064
+ $$$$
2065
+ 68_RPIA_II260830000115580745135a
2066
+ RDKit 3D
2067
+
2068
+ 26 28 0 0 0 0 0 0 0 0999 V2000
2069
+ -7.0950 14.1020 -9.0640 C 0 0 0 0 0 0 0 0 0 0 0 0
2070
+ -7.4540 12.6890 -9.5300 C 0 0 0 0 0 0 0 0 0 0 0 0
2071
+ -8.4870 12.7290 -10.5770 C 0 0 0 0 0 0 0 0 0 0 0 0
2072
+ -9.3260 12.7610 -11.4350 C 0 0 0 0 0 0 0 0 0 0 0 0
2073
+ -10.3550 12.8000 -12.4860 C 0 0 0 0 0 0 0 0 0 0 0 0
2074
+ -11.6890 12.2280 -12.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
2075
+ -12.8870 13.0540 -12.4570 C 0 0 0 0 0 0 0 0 0 0 0 0
2076
+ -5.5920 14.2920 -8.8400 C 0 0 0 0 0 0 0 0 0 0 0 0
2077
+ -5.1630 14.1340 -7.4030 C 0 0 0 0 0 0 0 0 0 0 0 0
2078
+ -6.1040 14.1310 -6.3770 C 0 0 0 0 0 0 0 0 0 0 0 0
2079
+ -3.8050 13.9880 -7.0760 C 0 0 0 0 0 0 0 0 0 0 0 0
2080
+ -5.6920 13.9890 -5.0530 C 0 0 0 0 0 0 0 0 0 0 0 0
2081
+ -3.3510 13.8280 -5.7420 C 0 0 0 0 0 0 0 0 0 0 0 0
2082
+ -4.3330 13.8440 -4.7260 C 0 0 0 0 0 0 0 0 0 0 0 0
2083
+ -1.9770 13.6500 -5.3770 C 0 0 0 0 0 0 0 0 0 0 0 0
2084
+ -3.9520 13.7240 -3.3860 C 0 0 0 0 0 0 0 0 0 0 0 0
2085
+ -1.6110 13.5800 -4.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
2086
+ -2.6060 13.6210 -3.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
2087
+ -0.9400 13.5170 -6.4710 C 0 0 0 0 0 0 0 0 0 0 0 0
2088
+ -2.2930 13.5750 -1.5370 C 0 0 0 0 0 0 0 0 0 0 0 0
2089
+ -0.2620 13.4720 -3.5970 N 0 0 0 0 0 0 0 0 0 0 0 0
2090
+ 0.4880 14.6410 -3.1860 C 0 0 0 0 0 0 0 0 0 0 0 0
2091
+ 0.3260 12.3160 -3.0580 C 0 0 0 0 0 0 0 0 0 0 0 0
2092
+ 1.8340 14.0620 -2.7790 C 0 0 0 0 0 0 0 0 0 0 0 0
2093
+ 1.5280 12.6960 -2.4630 N 0 0 0 0 0 0 0 0 0 0 0 0
2094
+ -0.0710 11.1640 -3.0900 O 0 0 0 0 0 0 0 0 0 0 0 0
2095
+ 2 1 1 0
2096
+ 3 2 1 0
2097
+ 4 3 3 0
2098
+ 5 4 1 0
2099
+ 6 5 1 0
2100
+ 7 6 1 0
2101
+ 8 1 1 0
2102
+ 9 8 1 0
2103
+ 10 9 2 0
2104
+ 11 9 1 0
2105
+ 12 10 1 0
2106
+ 13 11 2 0
2107
+ 14 12 2 0
2108
+ 14 13 1 0
2109
+ 15 13 1 0
2110
+ 16 14 1 0
2111
+ 17 15 2 0
2112
+ 18 17 1 0
2113
+ 18 16 2 0
2114
+ 19 15 1 0
2115
+ 20 18 1 0
2116
+ 21 17 1 0
2117
+ 22 21 1 0
2118
+ 23 21 1 0
2119
+ 24 22 1 0
2120
+ 25 24 1 0
2121
+ 25 23 1 0
2122
+ 26 23 2 0
2123
+ M END
2124
+ > <design_id> (17)
2125
+ 68_RPIA_II260830000115580745135a
2126
+
2127
+ > <vina_kcal_mol> (17)
2128
+ -8.0
2129
+
2130
+ > <smiles> (17)
2131
+ CCCC#CCCCc1ccc2cc(C)c(N3CCNC3=O)c(C)c2c1
2132
+
2133
+ > <mw> (17)
2134
+ 348.49
2135
+
2136
+ > <clogp> (17)
2137
+ 5.11
2138
+
2139
+ > <tpsa> (17)
2140
+ 32.34
2141
+
2142
+ > <hbd> (17)
2143
+ 1
2144
+
2145
+ > <hba> (17)
2146
+ 1
2147
+
2148
+ > <rotatable_bonds> (17)
2149
+ 5
2150
+
2151
+ > <heavy_atoms> (17)
2152
+ 26
2153
+
2154
+ > <qed> (17)
2155
+ 0.591
2156
+
2157
+ > <ligand_efficiency> (17)
2158
+ 0.42
2159
+
2160
+ > <fsp3> (17)
2161
+ 0.435
2162
+
2163
+ > <rings> (17)
2164
+ 3
2165
+
2166
+ > <aromatic_rings> (17)
2167
+ 2
2168
+
2169
+ > <lipinski_violations> (17)
2170
+ 1
2171
+
2172
+ > <cation_pi_lys183_A> (17)
2173
+ 5.34
2174
+
2175
+ > <cation_pi_lys276_A> (17)
2176
+ 6.2
2177
+
2178
+ > <cation_pi_lys173_A> (17)
2179
+ 12.66
2180
+
2181
+ > <murcko_scaffold> (17)
2182
+ O=C1NCCN1c1ccc2ccccc2c1
2183
+
2184
+ > <contact_residues> (17)
2185
+ THR180; LYS183; ILE184; ASN272; LYS276; ASP283; LEU286; PHE287; ILE288; MET290
2186
+
2187
+ $$$$
2188
+ 68_RPIA_II260830000115580749275a
2189
+ RDKit 3D
2190
+
2191
+ 28 31 0 0 0 0 0 0 0 0999 V2000
2192
+ -6.5710 13.8400 -7.8860 C 0 0 0 0 0 0 0 0 0 0 0 0
2193
+ -7.7260 14.1970 -8.0820 O 0 0 0 0 0 0 0 0 0 0 0 0
2194
+ -5.7180 13.4670 -8.9110 N 0 0 0 0 0 0 0 0 0 0 0 0
2195
+ -6.0280 13.7370 -6.5060 C 0 0 0 0 0 0 0 0 0 0 0 0
2196
+ -2.9840 13.5590 -2.4240 C 0 0 0 0 0 0 0 0 0 0 0 0
2197
+ -4.3670 13.5430 -2.6510 C 0 0 0 0 0 0 0 0 0 0 0 0
2198
+ -2.1040 13.5570 -3.5250 C 0 0 0 0 0 0 0 0 0 0 0 0
2199
+ -4.9010 13.5840 -3.9420 C 0 0 0 0 0 0 0 0 0 0 0 0
2200
+ -2.6220 13.5350 -4.8470 C 0 0 0 0 0 0 0 0 0 0 0 0
2201
+ -6.2960 13.6190 -4.1180 C 0 0 0 0 0 0 0 0 0 0 0 0
2202
+ -4.0360 13.5970 -5.0610 C 0 0 0 0 0 0 0 0 0 0 0 0
2203
+ -6.8610 13.6920 -5.3910 C 0 0 0 0 0 0 0 0 0 0 0 0
2204
+ -4.6380 13.6740 -6.3400 C 0 0 0 0 0 0 0 0 0 0 0 0
2205
+ -2.5090 13.6010 -0.9950 C 0 0 0 0 0 0 0 0 0 0 0 0
2206
+ -1.7020 13.4240 -6.0440 C 0 0 0 0 0 0 0 0 0 0 0 0
2207
+ -0.7140 13.6000 -3.2700 N 0 0 0 0 0 0 0 0 0 0 0 0
2208
+ -0.0600 14.8230 -2.8550 C 0 0 0 0 0 0 0 0 0 0 0 0
2209
+ 0.0670 12.4920 -2.8980 C 0 0 0 0 0 0 0 0 0 0 0 0
2210
+ 1.3840 14.3900 -2.6460 C 0 0 0 0 0 0 0 0 0 0 0 0
2211
+ 1.2780 12.9780 -2.4120 N 0 0 0 0 0 0 0 0 0 0 0 0
2212
+ -0.2000 11.3050 -2.9810 O 0 0 0 0 0 0 0 0 0 0 0 0
2213
+ -6.1990 13.4240 -10.2780 C 0 0 1 0 0 0 0 0 0 0 0 0
2214
+ -7.2390 12.3010 -10.4670 C 0 0 0 0 0 0 0 0 0 0 0 0
2215
+ -6.7790 14.7720 -10.7160 C 0 0 0 0 0 0 0 0 0 0 0 0
2216
+ -8.1360 12.4910 -11.6940 C 0 0 0 0 0 0 0 0 0 0 0 0
2217
+ -7.1730 14.7700 -12.2000 C 0 0 0 0 0 0 0 0 0 0 0 0
2218
+ -7.4630 13.3670 -12.7410 C 0 0 2 0 0 0 0 0 0 0 0 0
2219
+ -8.3400 13.4740 -13.9350 N 0 0 0 0 0 0 0 0 0 0 0 0
2220
+ 2 1 2 0
2221
+ 3 1 1 0
2222
+ 4 1 1 0
2223
+ 6 5 2 0
2224
+ 7 5 1 0
2225
+ 8 6 1 0
2226
+ 9 7 2 0
2227
+ 10 8 2 0
2228
+ 11 9 1 0
2229
+ 11 8 1 0
2230
+ 12 4 2 0
2231
+ 12 10 1 0
2232
+ 13 4 1 0
2233
+ 13 11 2 0
2234
+ 14 5 1 0
2235
+ 15 9 1 0
2236
+ 16 7 1 0
2237
+ 17 16 1 0
2238
+ 18 16 1 0
2239
+ 19 17 1 0
2240
+ 20 19 1 0
2241
+ 20 18 1 0
2242
+ 21 18 2 0
2243
+ 22 3 1 1
2244
+ 23 22 1 0
2245
+ 24 22 1 0
2246
+ 25 23 1 0
2247
+ 26 24 1 0
2248
+ 27 26 1 0
2249
+ 27 25 1 0
2250
+ 27 28 1 6
2251
+ M CHG 1 28 1
2252
+ M END
2253
+ > <design_id> (18)
2254
+ 68_RPIA_II260830000115580749275a
2255
+
2256
+ > <vina_kcal_mol> (18)
2257
+ -8.0
2258
+
2259
+ > <smiles> (18)
2260
+ Cc1cc2ccc(C(=O)NC3CCC([NH3+])CC3)cc2c(C)c1N1CCNC1=O
2261
+
2262
+ > <mw> (18)
2263
+ 381.5
2264
+
2265
+ > <clogp> (18)
2266
+ 2.27
2267
+
2268
+ > <tpsa> (18)
2269
+ 89.08
2270
+
2271
+ > <hbd> (18)
2272
+ 3
2273
+
2274
+ > <hba> (18)
2275
+ 2
2276
+
2277
+ > <rotatable_bonds> (18)
2278
+ 3
2279
+
2280
+ > <heavy_atoms> (18)
2281
+ 28
2282
+
2283
+ > <qed> (18)
2284
+ 0.761
2285
+
2286
+ > <ligand_efficiency> (18)
2287
+ 0.39
2288
+
2289
+ > <fsp3> (18)
2290
+ 0.455
2291
+
2292
+ > <rings> (18)
2293
+ 4
2294
+
2295
+ > <aromatic_rings> (18)
2296
+ 2
2297
+
2298
+ > <lipinski_violations> (18)
2299
+ 0
2300
+
2301
+ > <cation_pi_lys183_A> (18)
2302
+ 5.69
2303
+
2304
+ > <cation_pi_lys276_A> (18)
2305
+ 7.25
2306
+
2307
+ > <cation_pi_lys173_A> (18)
2308
+ 12.34
2309
+
2310
+ > <murcko_scaffold> (18)
2311
+ O=C(NC1CCCCC1)c1ccc2ccc(N3CCNC3=O)cc2c1
2312
+
2313
+ > <contact_residues> (18)
2314
+ THR180; LYS183; ILE184; GLY187; ASN272; LYS276; VAL282; ASP283; LEU286; PHE287; ILE288; MET290
2315
+
2316
+ $$$$
2317
+ 68_RPIA_II260830000115580751159a
2318
+ RDKit 3D
2319
+
2320
+ 28 31 0 0 0 0 0 0 0 0999 V2000
2321
+ -5.8500 14.1760 -8.6210 C 0 0 0 0 0 0 0 0 0 0 0 0
2322
+ -5.3900 14.0100 -7.1890 C 0 0 0 0 0 0 0 0 0 0 0 0
2323
+ -2.7750 13.4900 -2.8230 C 0 0 0 0 0 0 0 0 0 0 0 0
2324
+ -4.1300 13.5450 -3.1920 C 0 0 0 0 0 0 0 0 0 0 0 0
2325
+ -1.7930 13.5130 -3.8330 C 0 0 0 0 0 0 0 0 0 0 0 0
2326
+ -4.5300 13.6850 -4.5260 C 0 0 0 0 0 0 0 0 0 0 0 0
2327
+ -2.1800 13.6020 -5.1970 C 0 0 0 0 0 0 0 0 0 0 0 0
2328
+ -5.8960 13.7850 -4.8390 C 0 0 0 0 0 0 0 0 0 0 0 0
2329
+ -3.5590 13.7290 -5.5500 C 0 0 0 0 0 0 0 0 0 0 0 0
2330
+ -6.3220 13.9460 -6.1550 C 0 0 0 0 0 0 0 0 0 0 0 0
2331
+ -4.0250 13.8930 -6.8790 C 0 0 0 0 0 0 0 0 0 0 0 0
2332
+ -2.4660 13.4250 -1.3520 C 0 0 0 0 0 0 0 0 0 0 0 0
2333
+ -1.1460 13.5270 -6.3010 C 0 0 0 0 0 0 0 0 0 0 0 0
2334
+ -0.4140 13.5230 -3.5130 N 0 0 0 0 0 0 0 0 0 0 0 0
2335
+ 0.2170 14.7480 -3.0620 C 0 0 0 0 0 0 0 0 0 0 0 0
2336
+ 0.3380 12.4190 -3.0840 C 0 0 0 0 0 0 0 0 0 0 0 0
2337
+ 1.6460 14.3140 -2.7790 C 0 0 0 0 0 0 0 0 0 0 0 0
2338
+ 1.5210 12.9070 -2.5280 N 0 0 0 0 0 0 0 0 0 0 0 0
2339
+ 0.0900 11.2290 -3.1780 O 0 0 0 0 0 0 0 0 0 0 0 0
2340
+ -7.3600 13.9700 -8.8070 C 0 0 0 0 0 0 0 0 0 0 0 0
2341
+ -7.7940 13.8220 -10.2540 C 0 0 0 0 0 0 0 0 0 0 0 0
2342
+ -6.8750 13.6120 -11.2170 C 0 0 0 0 0 0 0 0 0 0 0 0
2343
+ -9.1300 13.9170 -10.6260 N 0 0 0 0 0 0 0 0 0 0 0 0
2344
+ -7.2620 13.4650 -12.5970 C 0 0 0 0 0 0 0 0 0 0 0 0
2345
+ -9.6150 13.7960 -11.9370 C 0 0 0 0 0 0 0 0 0 0 0 0
2346
+ -8.5490 13.5490 -12.9550 C 0 0 0 0 0 0 0 0 0 0 0 0
2347
+ -10.7740 13.8660 -12.3490 O 0 0 0 0 0 0 0 0 0 0 0 0
2348
+ -10.0490 14.1750 -9.6140 O 0 0 0 0 0 0 0 0 0 0 0 0
2349
+ 2 1 1 0
2350
+ 4 3 2 0
2351
+ 5 3 1 0
2352
+ 6 4 1 0
2353
+ 7 5 2 0
2354
+ 8 6 2 0
2355
+ 9 7 1 0
2356
+ 9 6 1 0
2357
+ 10 8 1 0
2358
+ 10 2 2 0
2359
+ 11 9 2 0
2360
+ 11 2 1 0
2361
+ 12 3 1 0
2362
+ 13 7 1 0
2363
+ 14 5 1 0
2364
+ 15 14 1 0
2365
+ 16 14 1 0
2366
+ 17 15 1 0
2367
+ 18 17 1 0
2368
+ 18 16 1 0
2369
+ 19 16 2 0
2370
+ 20 1 1 0
2371
+ 21 20 1 0
2372
+ 22 21 2 0
2373
+ 23 21 1 0
2374
+ 24 22 1 0
2375
+ 25 23 1 0
2376
+ 26 25 1 0
2377
+ 26 24 2 0
2378
+ 27 25 2 0
2379
+ 28 23 1 0
2380
+ M CHG 1 28 -1
2381
+ M END
2382
+ > <design_id> (19)
2383
+ 68_RPIA_II260830000115580751159a
2384
+
2385
+ > <vina_kcal_mol> (19)
2386
+ -8.0
2387
+
2388
+ > <smiles> (19)
2389
+ Cc1cc2ccc(CCc3cccc(=O)n3[O-])cc2c(C)c1N1CCNC1=O
2390
+
2391
+ > <mw> (19)
2392
+ 376.44
2393
+
2394
+ > <clogp> (19)
2395
+ 3.28
2396
+
2397
+ > <tpsa> (19)
2398
+ 77.4
2399
+
2400
+ > <hbd> (19)
2401
+ 1
2402
+
2403
+ > <hba> (19)
2404
+ 3
2405
+
2406
+ > <rotatable_bonds> (19)
2407
+ 4
2408
+
2409
+ > <heavy_atoms> (19)
2410
+ 28
2411
+
2412
+ > <qed> (19)
2413
+ 0.759
2414
+
2415
+ > <ligand_efficiency> (19)
2416
+ 0.39
2417
+
2418
+ > <fsp3> (19)
2419
+ 0.273
2420
+
2421
+ > <rings> (19)
2422
+ 4
2423
+
2424
+ > <aromatic_rings> (19)
2425
+ 3
2426
+
2427
+ > <lipinski_violations> (19)
2428
+ 0
2429
+
2430
+ > <cation_pi_lys183_A> (19)
2431
+ 5.38
2432
+
2433
+ > <cation_pi_lys276_A> (19)
2434
+ 5.31
2435
+
2436
+ > <cation_pi_lys173_A> (19)
2437
+ 12.48
2438
+
2439
+ > <murcko_scaffold> (19)
2440
+ O=C1NCCN1c1ccc2ccc(CCc3cccc(=O)[nH]3)cc2c1
2441
+
2442
+ > <contact_residues> (19)
2443
+ LYS183; ILE184; ASN272; LYS276; VAL282; ASP283; LEU286; PHE287; ILE288; MET290
2444
+
2445
+ $$$$
2446
+ 68_RPIA_II260830000115580760285a
2447
+ RDKit 3D
2448
+
2449
+ 28 31 0 0 0 0 0 0 0 0999 V2000
2450
+ -5.6300 14.9860 -9.2060 C 0 0 0 0 0 0 0 0 0 0 0 0
2451
+ -6.3040 13.8970 -8.3590 C 0 0 0 0 0 0 0 0 0 0 0 0
2452
+ -5.7760 13.8010 -6.9490 C 0 0 0 0 0 0 0 0 0 0 0 0
2453
+ -2.9190 13.5530 -2.7120 C 0 0 0 0 0 0 0 0 0 0 0 0
2454
+ -4.2910 13.5690 -3.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
2455
+ -1.9930 13.5460 -3.7730 C 0 0 0 0 0 0 0 0 0 0 0 0
2456
+ -4.7650 13.6350 -4.3240 C 0 0 0 0 0 0 0 0 0 0 0 0
2457
+ -2.4520 13.5750 -5.1170 C 0 0 0 0 0 0 0 0 0 0 0 0
2458
+ -6.1470 13.6870 -4.5670 C 0 0 0 0 0 0 0 0 0 0 0 0
2459
+ -3.8520 13.6520 -5.3990 C 0 0 0 0 0 0 0 0 0 0 0 0
2460
+ -6.6490 13.7680 -5.8650 C 0 0 0 0 0 0 0 0 0 0 0 0
2461
+ -4.3940 13.7400 -6.7060 C 0 0 0 0 0 0 0 0 0 0 0 0
2462
+ -2.5260 13.5510 -1.2580 C 0 0 0 0 0 0 0 0 0 0 0 0
2463
+ -1.4720 13.4880 -6.2680 C 0 0 0 0 0 0 0 0 0 0 0 0
2464
+ -0.6000 13.5680 -3.5280 N 0 0 0 0 0 0 0 0 0 0 0 0
2465
+ 0.0530 14.8010 -3.1370 C 0 0 0 0 0 0 0 0 0 0 0 0
2466
+ 0.1650 12.4720 -3.0970 C 0 0 0 0 0 0 0 0 0 0 0 0
2467
+ 1.4910 14.3690 -2.8970 C 0 0 0 0 0 0 0 0 0 0 0 0
2468
+ 1.3710 12.9690 -2.6080 N 0 0 0 0 0 0 0 0 0 0 0 0
2469
+ -0.0990 11.2830 -3.1460 O 0 0 0 0 0 0 0 0 0 0 0 0
2470
+ -6.5530 15.5600 -10.2850 C 0 0 0 0 0 0 0 0 0 0 0 0
2471
+ -7.8660 14.7890 -10.4720 C 0 0 0 0 0 0 0 0 0 0 0 0
2472
+ -8.0620 14.0310 -11.7960 C 0 0 1 0 0 0 0 0 0 0 0 0
2473
+ -8.1800 12.6290 -11.4720 O 0 0 0 0 0 0 0 0 0 0 0 0
2474
+ -9.2660 14.4600 -12.4530 O 0 0 0 0 0 0 0 0 0 0 0 0
2475
+ -9.3360 12.1820 -12.1790 C 0 0 0 0 0 0 0 0 0 0 0 0
2476
+ -10.2040 13.4080 -12.2330 C 0 0 0 0 0 0 0 0 0 0 0 0
2477
+ -6.8950 14.2010 -12.7630 C 0 0 0 0 0 0 0 0 0 0 0 0
2478
+ 2 1 1 0
2479
+ 3 2 1 0
2480
+ 5 4 2 0
2481
+ 6 4 1 0
2482
+ 7 5 1 0
2483
+ 8 6 2 0
2484
+ 9 7 2 0
2485
+ 10 8 1 0
2486
+ 10 7 1 0
2487
+ 11 3 2 0
2488
+ 11 9 1 0
2489
+ 12 3 1 0
2490
+ 12 10 2 0
2491
+ 13 4 1 0
2492
+ 14 8 1 0
2493
+ 15 6 1 0
2494
+ 16 15 1 0
2495
+ 17 15 1 0
2496
+ 18 16 1 0
2497
+ 19 18 1 0
2498
+ 19 17 1 0
2499
+ 20 17 2 0
2500
+ 21 1 1 0
2501
+ 22 21 1 0
2502
+ 23 22 1 0
2503
+ 24 23 1 0
2504
+ 25 23 1 0
2505
+ 26 24 1 0
2506
+ 27 26 1 0
2507
+ 27 25 1 0
2508
+ 23 28 1 6
2509
+ M END
2510
+ > <design_id> (20)
2511
+ 68_RPIA_II260830000115580760285a
2512
+
2513
+ > <vina_kcal_mol> (20)
2514
+ -8.0
2515
+
2516
+ > <smiles> (20)
2517
+ Cc1cc2ccc(CCCCC3(C)OCCO3)cc2c(C)c1N1CCNC1=O
2518
+
2519
+ > <mw> (20)
2520
+ 382.5
2521
+
2522
+ > <clogp> (20)
2523
+ 4.46
2524
+
2525
+ > <tpsa> (20)
2526
+ 50.8
2527
+
2528
+ > <hbd> (20)
2529
+ 1
2530
+
2531
+ > <hba> (20)
2532
+ 3
2533
+
2534
+ > <rotatable_bonds> (20)
2535
+ 6
2536
+
2537
+ > <heavy_atoms> (20)
2538
+ 28
2539
+
2540
+ > <qed> (20)
2541
+ 0.751
2542
+
2543
+ > <ligand_efficiency> (20)
2544
+ 0.39
2545
+
2546
+ > <fsp3> (20)
2547
+ 0.522
2548
+
2549
+ > <rings> (20)
2550
+ 4
2551
+
2552
+ > <aromatic_rings> (20)
2553
+ 2
2554
+
2555
+ > <lipinski_violations> (20)
2556
+ 0
2557
+
2558
+ > <cation_pi_lys183_A> (20)
2559
+ 5.52
2560
+
2561
+ > <cation_pi_lys276_A> (20)
2562
+ 6.79
2563
+
2564
+ > <cation_pi_lys173_A> (20)
2565
+ 12.42
2566
+
2567
+ > <murcko_scaffold> (20)
2568
+ O=C1NCCN1c1ccc2ccc(CCCCC3OCCO3)cc2c1
2569
+
2570
+ > <contact_residues> (20)
2571
+ THR180; LYS183; ILE184; GLY187; ASN272; LYS276; VAL282; ASP283; LEU286; PHE287; ILE288; MET290
2572
+
2573
+ $$$$
2574
+ 68_RPIA_II260830000115580776658a
2575
+ RDKit 3D
2576
+
2577
+ 29 32 0 0 0 0 0 0 0 0999 V2000
2578
+ -6.4840 12.5240 -9.2040 C 0 0 0 0 0 0 0 0 0 0 0 0
2579
+ -6.8760 12.6420 -10.6810 C 0 0 0 0 0 0 0 0 0 0 0 0
2580
+ -8.3650 12.7410 -10.9080 C 0 0 0 0 0 0 0 0 0 0 0 0
2581
+ -10.3870 11.9490 -12.0210 C 0 0 0 0 0 0 0 0 0 0 0 0
2582
+ -9.0080 11.8550 -11.7890 C 0 0 0 0 0 0 0 0 0 0 0 0
2583
+ -11.1160 12.9250 -11.3400 C 0 0 0 0 0 0 0 0 0 0 0 0
2584
+ -10.4960 13.8080 -10.4620 C 0 0 0 0 0 0 0 0 0 0 0 0
2585
+ -9.1210 13.7190 -10.2470 C 0 0 0 0 0 0 0 0 0 0 0 0
2586
+ -11.0820 10.9880 -12.9370 C 0 0 0 0 0 0 0 0 0 0 0 0
2587
+ -12.4410 13.0220 -11.5260 F 0 0 0 0 0 0 0 0 0 0 0 0
2588
+ -6.3110 13.8870 -8.5250 C 0 0 0 0 0 0 0 0 0 0 0 0
2589
+ -5.7750 13.7400 -7.1230 C 0 0 0 0 0 0 0 0 0 0 0 0
2590
+ -6.6440 13.6680 -6.0370 C 0 0 0 0 0 0 0 0 0 0 0 0
2591
+ -4.3910 13.7080 -6.8880 C 0 0 0 0 0 0 0 0 0 0 0 0
2592
+ -6.1350 13.5670 -4.7450 C 0 0 0 0 0 0 0 0 0 0 0 0
2593
+ -3.8400 13.5940 -5.5860 C 0 0 0 0 0 0 0 0 0 0 0 0
2594
+ -4.7510 13.5360 -4.5080 C 0 0 0 0 0 0 0 0 0 0 0 0
2595
+ -2.4350 13.5330 -5.3120 C 0 0 0 0 0 0 0 0 0 0 0 0
2596
+ -4.2750 13.4570 -3.1960 C 0 0 0 0 0 0 0 0 0 0 0 0
2597
+ -1.9750 13.5040 -3.9690 C 0 0 0 0 0 0 0 0 0 0 0 0
2598
+ -2.9030 13.4690 -2.9080 C 0 0 0 0 0 0 0 0 0 0 0 0
2599
+ -1.4630 13.4770 -6.4710 C 0 0 0 0 0 0 0 0 0 0 0 0
2600
+ -2.4920 13.4590 -1.4590 C 0 0 0 0 0 0 0 0 0 0 0 0
2601
+ -0.5990 13.5120 -3.6480 N 0 0 0 0 0 0 0 0 0 0 0 0
2602
+ 0.0500 14.7160 -3.1740 C 0 0 0 0 0 0 0 0 0 0 0 0
2603
+ 0.1450 12.3860 -3.2550 C 0 0 0 0 0 0 0 0 0 0 0 0
2604
+ 1.4760 14.2570 -2.9010 C 0 0 0 0 0 0 0 0 0 0 0 0
2605
+ 1.3370 12.8440 -2.6980 N 0 0 0 0 0 0 0 0 0 0 0 0
2606
+ -0.1310 11.2040 -3.3730 O 0 0 0 0 0 0 0 0 0 0 0 0
2607
+ 2 1 1 0
2608
+ 3 2 1 0
2609
+ 5 4 2 0
2610
+ 5 3 1 0
2611
+ 6 4 1 0
2612
+ 7 6 2 0
2613
+ 8 3 2 0
2614
+ 8 7 1 0
2615
+ 9 4 1 0
2616
+ 10 6 1 0
2617
+ 11 1 1 0
2618
+ 12 11 1 0
2619
+ 13 12 2 0
2620
+ 14 12 1 0
2621
+ 15 13 1 0
2622
+ 16 14 2 0
2623
+ 17 15 2 0
2624
+ 17 16 1 0
2625
+ 18 16 1 0
2626
+ 19 17 1 0
2627
+ 20 18 2 0
2628
+ 21 20 1 0
2629
+ 21 19 2 0
2630
+ 22 18 1 0
2631
+ 23 21 1 0
2632
+ 24 20 1 0
2633
+ 25 24 1 0
2634
+ 26 24 1 0
2635
+ 27 25 1 0
2636
+ 28 27 1 0
2637
+ 28 26 1 0
2638
+ 29 26 2 0
2639
+ M END
2640
+ > <design_id> (21)
2641
+ 68_RPIA_II260830000115580776658a
2642
+
2643
+ > <vina_kcal_mol> (21)
2644
+ -8.0
2645
+
2646
+ > <smiles> (21)
2647
+ Cc1cc(CCCc2ccc3cc(C)c(N4CCNC4=O)c(C)c3c2)ccc1F
2648
+
2649
+ > <mw> (21)
2650
+ 390.5
2651
+
2652
+ > <clogp> (21)
2653
+ 5.61
2654
+
2655
+ > <tpsa> (21)
2656
+ 32.34
2657
+
2658
+ > <hbd> (21)
2659
+ 1
2660
+
2661
+ > <hba> (21)
2662
+ 1
2663
+
2664
+ > <rotatable_bonds> (21)
2665
+ 5
2666
+
2667
+ > <heavy_atoms> (21)
2668
+ 29
2669
+
2670
+ > <qed> (21)
2671
+ 0.603
2672
+
2673
+ > <ligand_efficiency> (21)
2674
+ 0.377
2675
+
2676
+ > <fsp3> (21)
2677
+ 0.32
2678
+
2679
+ > <rings> (21)
2680
+ 4
2681
+
2682
+ > <aromatic_rings> (21)
2683
+ 3
2684
+
2685
+ > <lipinski_violations> (21)
2686
+ 1
2687
+
2688
+ > <cation_pi_lys183_A> (21)
2689
+ 5.37
2690
+
2691
+ > <cation_pi_lys276_A> (21)
2692
+ 6.63
2693
+
2694
+ > <cation_pi_lys173_A> (21)
2695
+ 12.38
2696
+
2697
+ > <murcko_scaffold> (21)
2698
+ O=C1NCCN1c1ccc2ccc(CCCc3ccccc3)cc2c1
2699
+
2700
+ > <contact_residues> (21)
2701
+ THR180; LYS183; ILE184; GLY187; ASN253; ASN272; LYS276; VAL282; ASP283; LEU286; PHE287; ILE288; MET290
2702
+
2703
+ $$$$
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