design_id string | rank int64 | batch string | central_heterocycle string | smiles string | isomeric_smiles_pose string | vina_score float64 | ligand_efficiency float64 | buried_sasa_pct float64 | sa_score float64 | mw float64 | clogp float64 | tpsa float64 | qed float64 | hbd int64 | hba int64 | rotatable_bonds int64 | heavy_atoms int64 | aromatic_rings int64 | fsp3 float64 | formal_charge int64 | murcko_scaffold string | n_contact_residues int64 | contact_residues string | total_interactions int64 | hbonds int64 | hydrophobic int64 | pi_stacking int64 | cation_pi int64 | halogen_bonds int64 | anchor_phe203_hbond int64 | anchor_tyr249_pistack int64 | anchor_arg95_cationpi int64 | sam_centroid_dist_ang float64 | sam_adenine_occupancy float64 | sam_ribose_occupancy float64 | sam_methionine_arm_occupancy float64 | hlm_clint_ml_min_g float64 | hepatocyte_clint float64 | logd_7_4 float64 | logs_aqueous float64 | half_life_h float64 | ppb_pct float64 | caco2_logpapp float64 | herg_prob float64 | cyp3a4_inhib_prob float64 | cyp2d6_inhib_prob float64 | dili_prob float64 | ames_prob float64 | bbb_prob float64 | pose_file string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
63_SAMT_II2608242113216051107112a | 101 | 1 | 7-azaindole | CC(C)c1cc(Oc2cc3c(-c4ccc5c(c4)C4(CC4)CNC5=O)ccnc3[nH]2)nc(N)n1 | CC(C)c1cc(Oc2cc3c(-c4ccc5c(c4)C4(CC4)CNC5=O)ccnc3[nH]2)nc(N)n1 | -13.7 | 0.4152 | 77.1 | 3.7615 | 440.507 | 4.2928 | 118.81 | 0.4355 | 3 | 6 | 4 | 33 | 4 | 0.28 | 0 | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(Oc5ccncn5)cc34)ccc21 | 9 | ARG95;ILE96;PHE175;PRO177;ILE191;ASP202;PHE203;LEU246;TYR249 | 10 | 3 | 6 | 0 | 1 | 0 | 1 | 0 | 1 | 0.82 | 1 | 1 | 1 | 29.5983 | 18.4082 | 3.2367 | -5.59 | 60.1127 | 99.5974 | -5.1242 | 0.8307 | 0.6754 | 0.0689 | 0.9647 | 0.5723 | 0.4047 | structures/63_SAMT_II2608242113216051107112a_complex.pdb |
63_SAMT_II260824211321605111125a | 102 | 1 | 7-azaindole | Nc1nc(Oc2cc3c(-c4ccc5c(c4)C4(CC4)CNC5=O)ccnc3[nH]2)c2nn[nH]c2n1 | Nc1nc(Oc2cc3c(-c4ccc5c(c4)C4(CC4)CNC5=O)ccnc3[nH]2)c2nn[nH]c2n1 | -13.7 | 0.4152 | 74.2 | 4.0689 | 439.439 | 2.4407 | 160.38 | 0.3333 | 4 | 8 | 3 | 33 | 5 | 0.1818 | 0 | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(Oc5ncnc6[nH]nnc56)cc34)ccc21 | 6 | ARG95;SER173;ILE191;PHE203;LEU246;TYR249 | 8 | 4 | 3 | 0 | 1 | 0 | 1 | 0 | 1 | 1 | 1 | 1 | 1 | 5.1369 | 2.8275 | 1.4298 | -5.4574 | 65.3987 | 95.2408 | -5.6294 | 0.4969 | 0.2587 | 0.0186 | 0.9963 | 0.7908 | 0.4278 | structures/63_SAMT_II260824211321605111125a_complex.pdb |
63_SAMT_II260824211321605111125b | 103 | 1 | 7-azaindole | Nc1nc(Oc2cc3c(-c4ccc5c(c4)C4(CC4)CNC5=O)ccnc3[nH]2)c2nn[nH]c2n1 | Nc1nc(Oc2cc3c(-c4ccc5c(c4)C4(CC4)CNC5=O)ccnc3[nH]2)c2nn[nH]c2n1 | -13.7 | 0.4152 | 74 | 4.0689 | 439.439 | 2.4407 | 160.38 | 0.3333 | 4 | 8 | 3 | 33 | 5 | 0.1818 | 0 | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(Oc5ncnc6[nH]nnc56)cc34)ccc21 | 5 | ARG95;ILE191;PHE203;LEU246;TYR249 | 7 | 3 | 3 | 0 | 1 | 0 | 1 | 0 | 1 | 1.22 | 1 | 1 | 1 | 5.1369 | 2.8275 | 1.4298 | -5.4574 | 65.3987 | 95.2408 | -5.6294 | 0.4969 | 0.2587 | 0.0186 | 0.9963 | 0.7908 | 0.4278 | structures/63_SAMT_II260824211321605111125b_complex.pdb |
63_SAMT_II260824211321605123326a | 104 | 1 | 7-azaindole | CCc1cc(Oc2cc3c(-c4ccc5c(c4)C4(CC4)CNC5=O)ccnc3[nH]2)ncn1 | CCc1cc(Oc2cc3c(-c4ccc5c(c4)C4(CC4)CNC5=O)ccnc3[nH]2)ncn1 | -13.6 | 0.4387 | 79.6 | 3.6776 | 411.465 | 4.1496 | 92.79 | 0.5263 | 2 | 5 | 4 | 31 | 4 | 0.25 | 0 | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(Oc5ccncn5)cc34)ccc21 | 8 | ARG95;PHE175;PRO177;ILE191;ASP202;PHE203;LEU246;TYR249 | 10 | 3 | 5 | 1 | 1 | 0 | 1 | 1 | 1 | 0.73 | 1 | 1 | 1 | 14.2482 | 12.4936 | 2.842 | -5.0835 | 60.2719 | 95.9485 | -5.0936 | 0.6757 | 0.5573 | 0.0211 | 0.9768 | 0.6783 | 0.6359 | structures/63_SAMT_II260824211321605123326a_complex.pdb |
63_SAMT_II260824211321605195415a | 105 | 1 | 7-azaindole | COC(=O)C1([NH2+]Cc2cc3c(-c4ccc5c(c4)C4(CC4)CNC5=O)ccnc3[nH]2)CCC1 | COC(=O)C1([NH2+]Cc2cc3c(-c4ccc5c(c4)C4(CC4)CNC5=O)ccnc3[nH]2)CCC1 | -13.6 | 0.425 | 73.8 | 4.1441 | 431.516 | 2.164 | 100.69 | 0.5391 | 3 | 4 | 5 | 32 | 3 | 0.4 | 1 | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(C[NH2+]C5CCC5)cc34)ccc21 | 6 | GLY172;ILE191;PHE203;LEU245;LEU246;TYR249 | 8 | 3 | 4 | 1 | 0 | 0 | 1 | 1 | 0 | 0.73 | 1 | 1 | 1 | 27.2981 | 14.1056 | 1.8524 | -4.1752 | 26.8794 | 83.8435 | -5.4239 | 0.9214 | 0.8606 | 0.25 | 0.2362 | 0.5075 | 0.4352 | structures/63_SAMT_II260824211321605195415a_complex.pdb |
63_SAMT_II2608242113216051114686a | 106 | 1 | 7-azaindole | Nc1nc(CNc2cc3c(-c4ccc5c(c4)C4(CC4)CNC5=O)ccnc3[nH]2)n[nH]1 | Nc1nc(CNc2cc3c(-c4ccc5c(c4)C4(CC4)CNC5=O)ccnc3[nH]2)n[nH]1 | -13.5 | 0.45 | 83.2 | 3.788 | 400.446 | 2.3173 | 137.4 | 0.3564 | 5 | 6 | 4 | 30 | 4 | 0.2381 | 0 | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(NCc5nc[nH]n5)cc34)ccc21 | 9 | ARG95;SER173;ILE191;ASP202;PHE203;SER244;LEU245;LEU246;TYR249 | 15 | 10 | 3 | 1 | 1 | 0 | 1 | 1 | 1 | 0.34 | 1 | 1 | 1 | -2.3449 | -11.7166 | 0.7013 | -4.4232 | 58.4843 | 82.2305 | -6.1925 | 0.7186 | 0.6468 | 0.0473 | 0.9141 | 0.476 | 0.3667 | structures/63_SAMT_II2608242113216051114686a_complex.pdb |
63_SAMT_II260824211321605144189a | 107 | 1 | 7-azaindole | CC(Cc1cc2c(-c3ccc4c(c3)C3(CC3)CNC4=O)ccnc2[nH]1)c1nn[nH]n1 | C[C@H](Cc1cc2c(-c3ccc4c(c3)C3(CC3)CNC4=O)ccnc2[nH]1)c1nn[nH]n1 | -13.5 | 0.45 | 77.7 | 4.1579 | 399.458 | 2.8642 | 112.24 | 0.4885 | 3 | 5 | 4 | 30 | 4 | 0.3182 | 0 | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(CCc5nn[nH]n5)cc34)ccc21 | 6 | ARG95;ILE191;PHE203;LEU245;LEU246;TYR249 | 9 | 4 | 4 | 1 | 0 | 0 | 1 | 1 | 0 | 0.92 | 1 | 1 | 1 | -1.999 | -9.9728 | 0.4 | -4.0187 | 25.1255 | 82.2114 | -6.0586 | 0.4332 | 0.4694 | 0.0435 | 0.9149 | 0.4421 | 0.6148 | structures/63_SAMT_II260824211321605144189a_complex.pdb |
63_SAMT_II260824211321605144769a | 108 | 1 | 7-azaindole | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(NCCc5[nH]c(Cl)nc5Cl)cc34)ccc21 | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(NCCc5[nH]c(Cl)nc5Cl)cc34)ccc21 | -13.5 | 0.4219 | 83.2 | 3.8921 | 467.36 | 4.6894 | 98.49 | 0.3424 | 4 | 4 | 5 | 32 | 4 | 0.2609 | 0 | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(NCCc5cnc[nH]5)cc34)ccc21 | 9 | ARG95;PHE175;ILE191;ASP202;PHE203;SER244;LEU245;LEU246;TYR249 | 11 | 5 | 3 | 1 | 1 | 1 | 1 | 1 | 1 | 0.38 | 1 | 1 | 1 | 11.2276 | -9.241 | 2.6274 | -5.0987 | 102.4882 | 95.8837 | -5.4399 | 0.9085 | 0.9299 | 0.59 | 0.9061 | 0.7311 | 0.6506 | structures/63_SAMT_II260824211321605144769a_complex.pdb |
63_SAMT_II260824211321605149917a | 109 | 1 | 7-azaindole | Cc1ccc2[nH]nc(Nc3cc4c(-c5ccc6c(c5)C5(CC5)CNC6=O)ccnc4[nH]3)c2c1 | Cc1ccc2[nH]nc(Nc3cc4c(-c5ccc6c(c5)C5(CC5)CNC6=O)ccnc4[nH]3)c2c1 | -13.5 | 0.4091 | 82.8 | 3.5653 | 434.503 | 4.9332 | 98.49 | 0.3235 | 4 | 4 | 3 | 33 | 5 | 0.1923 | 0 | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(Nc5n[nH]c6ccccc56)cc34)ccc21 | 10 | ARG95;ILE96;PRO177;PHE178;ILE191;ASP202;PHE203;SER244;LEU246;TYR249 | 12 | 4 | 6 | 1 | 1 | 0 | 1 | 1 | 1 | 0.42 | 1 | 1 | 1 | 27.6724 | 8.3821 | 3.5584 | -5.6772 | 121.9408 | 99.2471 | -5.4631 | 0.9367 | 0.9745 | 0.5928 | 0.964 | 0.8094 | 0.4262 | structures/63_SAMT_II260824211321605149917a_complex.pdb |
63_SAMT_II260824211321605187365a | 110 | 1 | 7-azaindole | CNc1nc(OC)nc(Oc2cc3c(-c4ccc5c(c4)C4(CC4)CNC5=O)ccnc3[nH]2)n1 | CNc1nc(OC)nc(Oc2cc3c(-c4ccc5c(c4)C4(CC4)CNC5=O)ccnc3[nH]2)n1 | -13.5 | 0.4091 | 76.8 | 3.7787 | 443.467 | 3.0325 | 126.94 | 0.4296 | 3 | 8 | 5 | 33 | 4 | 0.2609 | 0 | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(Oc5ncncn5)cc34)ccc21 | 5 | ARG95;ILE191;PHE203;LEU246;TYR249 | 5 | 1 | 3 | 0 | 1 | 0 | 1 | 0 | 1 | 0.48 | 1 | 1 | 1 | 14.5757 | 11.7778 | 2.2898 | -5.054 | 50.9423 | 94.2693 | -5.2232 | 0.8806 | 0.9425 | 0.0816 | 0.9909 | 0.6527 | 0.5479 | structures/63_SAMT_II260824211321605187365a_complex.pdb |
63_SAMT_II260824211321605100077a | 111 | 1 | 7-azaindole | C=CC[NH+]=C(Nc1cc2c(-c3ccc4c(c3)C3(CC3)CNC4=O)ccnc2[nH]1)NC1CC1 | C=CC[NH+]=C(Nc1cc2c(-c3ccc4c(c3)C3(CC3)CNC4=O)ccnc2[nH]1)NC1CC1 | -13.4 | 0.4188 | 77.8 | 4.2439 | 427.532 | 1.7914 | 95.81 | 0.2437 | 5 | 2 | 5 | 32 | 3 | 0.32 | 1 | [NH+]=C(Nc1cc2c(-c3ccc4c(c3)C3(CC3)CNC4=O)ccnc2[nH]1)NC1CC1 | 9 | ILE96;GLY172;PHE175;ILE191;ASP202;PHE203;SER244;LEU246;TYR249 | 11 | 5 | 5 | 1 | 0 | 0 | 1 | 1 | 0 | 0.6 | 1 | 1 | 1 | 8.4017 | -30.7262 | 1.22 | -3.9741 | 74.4052 | 77.1001 | -5.9431 | 0.9122 | 0.6098 | 0.4901 | 0.3218 | 0.6556 | 0.4038 | structures/63_SAMT_II260824211321605100077a_complex.pdb |
63_SAMT_II2608242113216051111350a | 112 | 1 | 7-azaindole | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(NCc5cccc6cn[nH]c56)cc34)ccc21 | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(NCc5cccc6cn[nH]c56)cc34)ccc21 | -13.4 | 0.4061 | 72 | 3.6276 | 434.503 | 4.4933 | 98.49 | 0.3349 | 4 | 4 | 4 | 33 | 5 | 0.1923 | 0 | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(NCc5cccc6cn[nH]c56)cc34)ccc21 | 6 | ARG95;PHE175;ILE191;PHE203;LEU246;TYR249 | 7 | 1 | 4 | 1 | 1 | 0 | 1 | 1 | 1 | 1.14 | 1 | 1 | 1 | 27.5013 | 17.297 | 3.1579 | -5.3222 | 92.3669 | 98.24 | -5.5309 | 0.9544 | 0.9906 | 0.795 | 0.9299 | 0.8029 | 0.5738 | structures/63_SAMT_II2608242113216051111350a_complex.pdb |
63_SAMT_II2608242113216051117220a | 113 | 1 | 7-azaindole | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(NCCn5cnnc5)cc34)ccc21 | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(NCCn5cnnc5)cc34)ccc21 | -13.4 | 0.4467 | 80.5 | 3.7401 | 399.458 | 2.7085 | 100.52 | 0.4791 | 3 | 5 | 5 | 30 | 4 | 0.2727 | 0 | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(NCCn5cnnc5)cc34)ccc21 | 7 | ARG95;ILE191;PHE203;SER244;LEU245;LEU246;TYR249 | 11 | 6 | 3 | 1 | 1 | 0 | 1 | 1 | 1 | 0.57 | 1 | 1 | 1 | 9.2817 | 0.2236 | 1.3673 | -4.1914 | 48.6106 | 79.9717 | -5.8651 | 0.8649 | 0.9436 | 0.2229 | 0.9555 | 0.7434 | 0.5809 | structures/63_SAMT_II2608242113216051117220a_complex.pdb |
63_SAMT_II2608242113216051122377a | 114 | 1 | 7-azaindole | Cn1cc(S(=O)(=O)Nc2cc3c(-c4ccc5c(c4)C4(CC4)CNC5=O)ccnc3[nH]2)cn1 | Cn1cc(S(=O)(=O)Nc2cc3c(-c4ccc5c(c4)C4(CC4)CNC5=O)ccnc3[nH]2)cn1 | -13.4 | 0.4188 | 81.4 | 3.6132 | 448.508 | 2.5392 | 121.77 | 0.4429 | 3 | 5 | 4 | 32 | 4 | 0.2273 | 0 | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(NS(=O)(=O)c5cn[nH]c5)cc34)ccc21 | 7 | ARG95;ILE191;PHE203;SER244;LEU245;LEU246;TYR249 | 10 | 6 | 3 | 1 | 0 | 0 | 1 | 1 | 0 | 0.6 | 1 | 1 | 1 | 4.0057 | -4.6824 | 0.9435 | -4.4538 | 85.518 | 90.3173 | -5.7283 | 0.5137 | 0.6402 | 0.0497 | 0.9714 | 0.1532 | 0.411 | structures/63_SAMT_II2608242113216051122377a_complex.pdb |
63_SAMT_II260824211321605171578a | 115 | 1 | 7-azaindole | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(OCc5cnc(=O)[nH]c5)cc34)ccc21 | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(OCc5cnc(=O)[nH]c5)cc34)ccc21 | -13.4 | 0.4323 | 77.9 | 3.7208 | 413.437 | 2.6672 | 112.76 | 0.4761 | 3 | 5 | 4 | 31 | 4 | 0.2174 | 0 | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(OCc5cnc(=O)[nH]c5)cc34)ccc21 | 7 | ARG95;SER173;ILE191;PHE203;SER244;LEU246;TYR249 | 11 | 6 | 3 | 1 | 1 | 0 | 1 | 1 | 1 | 0.78 | 1 | 1 | 1 | 8.9125 | 9.9403 | 1.9226 | -4.9947 | 40.1129 | 89.7719 | -5.4039 | 0.3309 | 0.1517 | 0.0149 | 0.96 | 0.3645 | 0.3474 | structures/63_SAMT_II260824211321605171578a_complex.pdb |
63_SAMT_II2608242113216051118165a | 116 | 1 | 7-azaindole | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(NCCc5ccc(Br)s5)cc34)ccc21 | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(NCCc5ccc(Br)s5)cc34)ccc21 | -13.2 | 0.4258 | 79.9 | 3.566 | 493.43 | 5.4835 | 69.81 | 0.3448 | 3 | 4 | 5 | 31 | 4 | 0.25 | 0 | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(NCCc5cccs5)cc34)ccc21 | 7 | ILE96;ILE191;PHE203;SER244;LEU245;LEU246;TYR249 | 8 | 3 | 4 | 1 | 0 | 0 | 1 | 1 | 0 | 0.41 | 1 | 1 | 1 | 17.1542 | 3.3923 | 3.6315 | -5.6944 | 120.803 | 99.8127 | -5.1487 | 0.9382 | 0.9678 | 0.8888 | 0.8608 | 0.7449 | 0.7709 | structures/63_SAMT_II2608242113216051118165a_complex.pdb |
63_SAMT_II2608242113216051128875a | 117 | 1 | 7-azaindole | Nc1ccc2c(n1)CCC2[NH2+]c1cc2c(-c3ccc4c(c3)C3(CC3)CNC4=O)ccnc2[nH]1 | Nc1ccc2c(n1)CC[C@H]2[NH2+]c1cc2c(-c3ccc4c(c3)C3(CC3)CNC4=O)ccnc2[nH]1 | -13.2 | 0.4 | 70.6 | 4.6387 | 437.527 | 2.8645 | 113.3 | 0.3946 | 4 | 4 | 3 | 33 | 4 | 0.2692 | 1 | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c([NH2+]C5CCc6ncccc65)cc34)ccc21 | 8 | ARG95;PHE175;ILE191;PHE203;SER244;LEU245;LEU246;TYR249 | 9 | 3 | 5 | 0 | 1 | 0 | 1 | 0 | 1 | 1.17 | 1 | 1 | 1 | 6.1158 | -11.7021 | 1.398 | -4.2948 | 69.4913 | 82.0746 | -5.948 | 0.8907 | 0.7053 | 0.2241 | 0.3108 | 0.7826 | 0.2411 | structures/63_SAMT_II2608242113216051128875a_complex.pdb |
63_SAMT_II260824211321605115178a | 118 | 1 | 7-azaindole | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(CCc5cc(F)cc(F)c5)cc34)ccc21 | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(CCc5cc(F)cc(F)c5)cc34)ccc21 | -13.2 | 0.4125 | 80.7 | 3.3848 | 429.47 | 5.0683 | 57.78 | 0.476 | 2 | 2 | 4 | 32 | 4 | 0.2308 | 0 | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(CCc5ccccc5)cc34)ccc21 | 6 | ARG95;PRO177;ILE191;PHE203;LEU246;TYR249 | 9 | 3 | 4 | 1 | 1 | 0 | 1 | 1 | 1 | 0.37 | 1 | 1 | 1 | 20.7416 | 16.8839 | 3.7607 | -5.8901 | 76.2511 | 100.9644 | -4.8756 | 0.9342 | 0.9573 | 0.6348 | 0.8157 | 0.6819 | 0.8542 | structures/63_SAMT_II260824211321605115178a_complex.pdb |
63_SAMT_II260824211321605122572a | 119 | 1 | 7-azaindole | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(C(=O)c5cccc6cc[nH]c56)cc34)ccc21 | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(C(=O)c5cccc6cc[nH]c56)cc34)ccc21 | -13.2 | 0.4 | 75.6 | 3.5111 | 432.483 | 4.7172 | 90.64 | 0.3605 | 3 | 3 | 3 | 33 | 5 | 0.1481 | 0 | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(C(=O)c5cccc6cc[nH]c56)cc34)ccc21 | 7 | ARG95;GLY172;PHE175;ILE191;PHE203;LEU246;TYR249 | 8 | 2 | 4 | 1 | 1 | 0 | 1 | 1 | 1 | 0.74 | 1 | 1 | 1 | 22.1424 | 11.3401 | 3.3623 | -5.8052 | 110.566 | 99.505 | -5.0592 | 0.8419 | 0.7705 | 0.2587 | 0.9711 | 0.778 | 0.6061 | structures/63_SAMT_II260824211321605122572a_complex.pdb |
63_SAMT_II260824211321605165488a | 120 | 1 | 7-azaindole | COc1ccc(OC)c(Cc2cc3c(-c4ccc5c(c4)C4(CC4)CNC5=O)ccnc3[nH]2)c1 | COc1ccc(OC)c(Cc2cc3c(-c4ccc5c(c4)C4(CC4)CNC5=O)ccnc3[nH]2)c1 | -13.2 | 0.4 | 73.2 | 3.3084 | 439.515 | 4.6129 | 76.24 | 0.4761 | 2 | 4 | 5 | 33 | 4 | 0.2593 | 0 | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(Cc5ccccc5)cc34)ccc21 | 6 | ARG95;ILE191;PHE203;LEU245;LEU246;TYR249 | 6 | 1 | 4 | 0 | 1 | 0 | 1 | 0 | 1 | 1.51 | 1 | 1 | 1 | 33.9946 | 22.1612 | 3.4399 | -5.6161 | 55.4444 | 100.3298 | -5.0433 | 0.9334 | 0.9784 | 0.3341 | 0.8866 | 0.5677 | 0.7383 | structures/63_SAMT_II260824211321605165488a_complex.pdb |
63_SAMT_II260824211321605170954a | 121 | 1 | 7-azaindole | Cc1ccc(C(=O)Cc2cc3c(-c4ccc5c(c4)C4(CC4)CNC5=O)ccnc3[nH]2)o1 | Cc1ccc(C(=O)Cc2cc3c(-c4ccc5c(c4)C4(CC4)CNC5=O)ccnc3[nH]2)o1 | -13.2 | 0.4258 | 80.7 | 3.5053 | 411.461 | 4.3317 | 87.99 | 0.4894 | 2 | 4 | 4 | 31 | 4 | 0.24 | 0 | O=C(Cc1cc2c(-c3ccc4c(c3)C3(CC3)CNC4=O)ccnc2[nH]1)c1ccco1 | 7 | ARG95;PHE175;ILE191;ASP202;PHE203;LEU246;TYR249 | 9 | 3 | 4 | 1 | 1 | 0 | 1 | 1 | 1 | 0.59 | 1 | 1 | 1 | 21.8272 | 14.2853 | 3.06 | -5.3308 | 52.3116 | 97.7754 | -5.0115 | 0.8418 | 0.9054 | 0.2624 | 0.9074 | 0.6777 | 0.7779 | structures/63_SAMT_II260824211321605170954a_complex.pdb |
63_SAMT_II260824211321605184506a | 122 | 1 | 7-azaindole | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(CC(O)Cn5cnc(=S)[nH]5)cc34)ccc21 | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(C[C@H](O)Cn5cnc(=S)[nH]5)cc34)ccc21 | -13.2 | 0.4125 | 81.5 | 4.4424 | 446.536 | 2.8626 | 111.62 | 0.3524 | 4 | 5 | 5 | 32 | 4 | 0.3043 | 0 | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(CCCn5cnc(=S)[nH]5)cc34)ccc21 | 6 | ARG95;ILE191;PHE203;SER244;LEU246;TYR249 | 10 | 5 | 3 | 1 | 1 | 0 | 1 | 1 | 1 | 0.34 | 1 | 1 | 1 | -1.2033 | -20.3513 | -0.0771 | -3.6799 | 25.8679 | 71.413 | -6.5146 | 0.4605 | 0.4277 | 0.0605 | 0.9103 | 0.3798 | 0.258 | structures/63_SAMT_II260824211321605184506a_complex.pdb |
63_SAMT_II260824211321605191636a | 123 | 1 | 7-azaindole | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(NCCc5ccccn5)cc34)ccc21 | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(NCCc5ccccn5)cc34)ccc21 | -13.2 | 0.4258 | 81 | 3.4186 | 409.493 | 4.0545 | 82.7 | 0.4643 | 3 | 4 | 5 | 31 | 4 | 0.24 | 0 | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(NCCc5ccccn5)cc34)ccc21 | 9 | ARG95;GLY172;PHE175;PRO177;ILE191;PHE203;SER244;LEU246;TYR249 | 11 | 4 | 5 | 1 | 1 | 0 | 1 | 1 | 1 | 0.67 | 1 | 1 | 1 | 14.338 | 11.2411 | 2.5917 | -4.7814 | 69.555 | 93.6187 | -5.4127 | 0.9247 | 0.9039 | 0.5382 | 0.8927 | 0.7411 | 0.7094 | structures/63_SAMT_II260824211321605191636a_complex.pdb |
63_SAMT_II2608242113216051103545a | 124 | 1 | 7-azaindole | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(NCCc5ccc(Cl)c(F)c5)cc34)ccc21 | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(NCCc5ccc(Cl)c(F)c5)cc34)ccc21 | -13.1 | 0.397 | 84.3 | 3.4386 | 460.94 | 5.452 | 69.81 | 0.3705 | 3 | 3 | 5 | 33 | 4 | 0.2308 | 0 | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(NCCc5ccccc5)cc34)ccc21 | 8 | ARG95;PHE175;ILE191;ASP202;PHE203;SER244;LEU246;TYR249 | 10 | 4 | 4 | 1 | 1 | 0 | 1 | 1 | 1 | 0.39 | 1 | 1 | 1 | 21.296 | 7.7948 | 3.8259 | -6.0401 | 112.0312 | 101.1327 | -5.0515 | 0.9679 | 0.974 | 0.9078 | 0.8596 | 0.7333 | 0.7992 | structures/63_SAMT_II2608242113216051103545a_complex.pdb |
63_SAMT_II2608242113216051128570a | 125 | 1 | 7-azaindole | Cc1n[nH]c(CNc2cc3c(-c4ccc5c(c4)C4(CC4)CNC5=O)ccnc3[nH]2)n1 | Cc1n[nH]c(CNc2cc3c(-c4ccc5c(c4)C4(CC4)CNC5=O)ccnc3[nH]2)n1 | -13.1 | 0.4367 | 81 | 3.8179 | 399.458 | 3.0435 | 111.38 | 0.4215 | 4 | 5 | 4 | 30 | 4 | 0.2727 | 0 | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(NCc5ncn[nH]5)cc34)ccc21 | 9 | ARG95;ILE96;GLY172;PRO177;ILE191;PHE203;SER244;LEU246;TYR249 | 12 | 5 | 5 | 1 | 1 | 0 | 1 | 1 | 1 | 0.71 | 1 | 1 | 1 | 0.0788 | -11.0902 | 1.0636 | -4.1666 | 55.5564 | 83.1116 | -6.0449 | 0.638 | 0.4423 | 0.0206 | 0.9029 | 0.638 | 0.523 | structures/63_SAMT_II2608242113216051128570a_complex.pdb |
63_SAMT_II260824211321605126235a | 126 | 1 | 7-azaindole | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(NCC5C[NH+](CC(F)(F)F)C5)cc34)ccc21 | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(NCC5C[NH+](CC(F)(F)F)C5)cc34)ccc21 | -13.1 | 0.397 | 80.5 | 4.3502 | 456.492 | 2.4938 | 74.25 | 0.4768 | 4 | 3 | 5 | 33 | 3 | 0.4167 | 1 | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(NCC5C[NH2+]C5)cc34)ccc21 | 5 | ILE191;PHE203;SER244;LEU246;TYR249 | 7 | 3 | 3 | 1 | 0 | 0 | 1 | 1 | 0 | 0.37 | 1 | 1 | 1 | 7.8813 | -24.8902 | 1.9821 | -4.2125 | 71.2728 | 84.9859 | -5.6065 | 0.944 | 0.6138 | 0.1169 | 0.0011 | 0.3834 | 0.0238 | structures/63_SAMT_II260824211321605126235a_complex.pdb |
63_SAMT_II260824211321605137969a | 127 | 1 | 7-azaindole | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(Oc5ncnc6occc56)cc34)ccc21 | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(Oc5ncnc6occc56)cc34)ccc21 | -13.1 | 0.4094 | 78.2 | 3.8306 | 423.432 | 4.3334 | 105.93 | 0.4473 | 2 | 6 | 3 | 32 | 5 | 0.1667 | 0 | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(Oc5ncnc6occc56)cc34)ccc21 | 5 | ARG95;ILE191;PHE203;LEU246;TYR249 | 7 | 2 | 3 | 1 | 1 | 0 | 1 | 1 | 1 | 0.56 | 1 | 1 | 1 | 7.1237 | 3.4589 | 3.0989 | -5.6803 | 82.7873 | 98.6875 | -4.9505 | 0.7034 | 0.6897 | 0.0641 | 0.9864 | 0.6844 | 0.5149 | structures/63_SAMT_II260824211321605137969a_complex.pdb |
63_SAMT_II260824211321605150874a | 128 | 1 | 7-azaindole | CCc1cccc(C)c1CNc1cc2c(-c3ccc4c(c3)C3(CC3)CNC4=O)ccnc2[nH]1 | CCc1cccc(C)c1CNc1cc2c(-c3ccc4c(c3)C3(CC3)CNC4=O)ccnc2[nH]1 | -13.1 | 0.397 | 74.6 | 3.4985 | 436.559 | 5.4878 | 69.81 | 0.3875 | 3 | 3 | 5 | 33 | 4 | 0.2857 | 0 | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(NCc5ccccc5)cc34)ccc21 | 7 | ARG95;PHE175;ILE191;PHE203;SER244;LEU246;TYR249 | 8 | 3 | 4 | 0 | 1 | 0 | 1 | 0 | 1 | 0.83 | 1 | 1 | 1 | 47.4987 | 27.4559 | 3.8041 | -5.4948 | 83.6725 | 101.2724 | -5.3113 | 0.9713 | 0.9575 | 0.8147 | 0.8535 | 0.7956 | 0.8108 | structures/63_SAMT_II260824211321605150874a_complex.pdb |
63_SAMT_II260824211321605153083a | 129 | 1 | 7-azaindole | Cc1nc(Nc2cc3c(-c4ccc5c(c4)C4(CC4)CNC5=O)ccnc3[nH]2)c2cc[nH]c2n1 | Cc1nc(Nc2cc3c(-c4ccc5c(c4)C4(CC4)CNC5=O)ccnc3[nH]2)c2cc[nH]c2n1 | -13.1 | 0.397 | 74.5 | 3.7123 | 435.491 | 4.3282 | 111.38 | 0.3371 | 4 | 5 | 3 | 33 | 5 | 0.2 | 0 | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(Nc5ncnc6[nH]ccc56)cc34)ccc21 | 6 | ARG95;GLY172;ILE191;PHE203;LEU246;TYR249 | 9 | 4 | 3 | 1 | 1 | 0 | 1 | 1 | 1 | 0.84 | 1 | 1 | 1 | 13.7519 | -4.4076 | 3.0506 | -5.279 | 118.5448 | 95.2843 | -5.5148 | 0.9103 | 0.8869 | 0.3031 | 0.9744 | 0.8618 | 0.3258 | structures/63_SAMT_II260824211321605153083a_complex.pdb |
63_SAMT_II260824211321605155689a | 130 | 1 | 7-azaindole | CC1C[NH2+]CC=C1CNc1cc2c(-c3ccc4c(c3)C3(CC3)CNC4=O)ccnc2[nH]1 | C[C@H]1C[NH2+]CC=C1CNc1cc2c(-c3ccc4c(c3)C3(CC3)CNC4=O)ccnc2[nH]1 | -13.1 | 0.4226 | 78.9 | 4.8143 | 414.533 | 2.5563 | 86.42 | 0.4951 | 4 | 3 | 4 | 31 | 3 | 0.36 | 1 | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(NCC5=CC[NH2+]CC5)cc34)ccc21 | 7 | ARG95;GLY172;ILE191;PHE203;LEU245;LEU246;TYR249 | 9 | 3 | 4 | 1 | 1 | 0 | 1 | 1 | 1 | 0.43 | 1 | 1 | 1 | -0.4916 | -20.0424 | 1.4085 | -3.7993 | 72.0355 | 77.2017 | -5.6101 | 0.939 | 0.791 | 0.3469 | 0.0775 | 0.484 | 0.3507 | structures/63_SAMT_II260824211321605155689a_complex.pdb |
63_SAMT_II260824211321605183510a | 131 | 1 | 7-azaindole | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(Nc5n[nH]c(-c6cccs6)n5)cc34)ccc21 | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(Nc5n[nH]c(-c6cccs6)n5)cc34)ccc21 | -13.1 | 0.397 | 71.4 | 3.6967 | 453.531 | 4.5951 | 111.38 | 0.3179 | 4 | 6 | 4 | 33 | 5 | 0.1667 | 0 | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(Nc5n[nH]c(-c6cccs6)n5)cc34)ccc21 | 6 | ARG95;ILE191;PHE203;SER244;LEU246;TYR249 | 7 | 2 | 3 | 1 | 1 | 0 | 1 | 1 | 1 | 0.85 | 1 | 1 | 1 | 21.0383 | 7.5238 | 2.8967 | -5.5263 | 100.6749 | 98.1506 | -5.5204 | 0.9184 | 0.9307 | 0.594 | 0.9754 | 0.7693 | 0.2948 | structures/63_SAMT_II260824211321605183510a_complex.pdb |
63_SAMT_II260824211321605184412a | 132 | 1 | 7-azaindole | O=C1CNC(=O)C(Cc2cc3c(-c4ccc5c(c4)C4(CC4)CNC5=O)ccnc3[nH]2)N1 | O=C1CNC(=O)[C@H](Cc2cc3c(-c4ccc5c(c4)C4(CC4)CNC5=O)ccnc3[nH]2)N1 | -13.1 | 0.4226 | 78.6 | 4.0567 | 415.453 | 1.162 | 115.98 | 0.5137 | 4 | 4 | 3 | 31 | 3 | 0.3043 | 0 | O=C1CNC(=O)C(Cc2cc3c(-c4ccc5c(c4)C4(CC4)CNC5=O)ccnc3[nH]2)N1 | 7 | ARG95;GLY172;SER173;ILE191;PHE203;LEU246;TYR249 | 8 | 4 | 3 | 1 | 0 | 0 | 1 | 1 | 0 | 0.62 | 1 | 1 | 1 | 8.9922 | -15.9829 | 1.4374 | -3.9127 | 32.3061 | 80.4284 | -5.738 | 0.4492 | 0.2336 | 0.0298 | 0.812 | 0.7061 | 0.5603 | structures/63_SAMT_II260824211321605184412a_complex.pdb |
63_SAMT_II260824211321605189789a | 133 | 1 | 7-azaindole | Nc1nnc(COc2cc3c(-c4ccc5c(c4)C4(CC4)CNC5=O)ccnc3[nH]2)s1 | Nc1nnc(COc2cc3c(-c4ccc5c(c4)C4(CC4)CNC5=O)ccnc3[nH]2)s1 | -13.1 | 0.4367 | 80.2 | 3.6808 | 418.482 | 3.0176 | 118.81 | 0.4687 | 3 | 7 | 4 | 30 | 4 | 0.2381 | 0 | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(OCc5nncs5)cc34)ccc21 | 6 | ARG95;SER173;ILE191;PHE203;LEU246;TYR249 | 9 | 5 | 3 | 1 | 0 | 0 | 1 | 1 | 0 | 0.41 | 1 | 1 | 1 | 7.5412 | 3.1214 | 1.5549 | -4.4354 | 40.6705 | 90.3203 | -5.5389 | 0.6244 | 0.5668 | 0.0682 | 0.9635 | 0.7547 | 0.5973 | structures/63_SAMT_II260824211321605189789a_complex.pdb |
63_SAMT_II260824211321605106669a | 134 | 1 | 7-azaindole | CCC1CC(=O)NC1Cc1cc2c(-c3ccc4c(c3)C3(CC3)CNC4=O)ccnc2[nH]1 | CC[C@@H]1CC(=O)N[C@H]1Cc1cc2c(-c3ccc4c(c3)C3(CC3)CNC4=O)ccnc2[nH]1 | -13 | 0.4194 | 75.5 | 4.4719 | 414.509 | 3.4621 | 86.88 | 0.611 | 3 | 3 | 4 | 31 | 3 | 0.4 | 0 | O=C1CCC(Cc2cc3c(-c4ccc5c(c4)C4(CC4)CNC5=O)ccnc3[nH]2)N1 | 7 | ARG95;GLY172;ILE191;PHE203;LEU245;LEU246;TYR249 | 8 | 2 | 4 | 1 | 1 | 0 | 1 | 1 | 1 | 1.03 | 1 | 1 | 1 | 12.9988 | -4.8844 | 2.1973 | -4.6014 | 41.2131 | 86.3228 | -5.3799 | 0.7686 | 0.7587 | 0.0963 | 0.8264 | 0.62 | 0.754 | structures/63_SAMT_II260824211321605106669a_complex.pdb |
63_SAMT_II2608242113216051102463a | 135 | 1 | 7-azaindole | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c([NH2+]C5CC6CC5CC6O)cc34)ccc21 | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c([NH2+][C@H]5C[C@H]6C[C@@H]5C[C@H]6O)cc34)ccc21 | -13 | 0.4194 | 74.5 | 5.9458 | 415.517 | 2.3592 | 94.62 | 0.529 | 4 | 3 | 3 | 31 | 3 | 0.44 | 1 | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c([NH2+]C5CC6CCC5C6)cc34)ccc21 | 7 | ARG95;GLY172;ILE191;PHE203;LEU245;LEU246;TYR249 | 10 | 4 | 4 | 1 | 1 | 0 | 1 | 1 | 1 | 0.87 | 1 | 1 | 1 | 0.8196 | -12.3841 | 1.0818 | -4.1394 | 56.4351 | 76.1305 | -5.862 | 0.8493 | 0.3815 | 0.2333 | 0.0323 | 0.4187 | 0.1737 | structures/63_SAMT_II2608242113216051102463a_complex.pdb |
63_SAMT_II260824211321605116924a | 136 | 1 | 7-azaindole | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(OCC5CCC6OC6C5)cc34)ccc21 | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(OC[C@H]5CC[C@@H]6O[C@@H]6C5)cc34)ccc21 | -13 | 0.4194 | 75.1 | 4.5673 | 415.493 | 3.9512 | 79.54 | 0.6326 | 2 | 4 | 4 | 31 | 3 | 0.44 | 0 | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(OCC5CCC6OC6C5)cc34)ccc21 | 7 | ARG95;PHE175;ILE191;PHE203;LEU245;LEU246;TYR249 | 8 | 1 | 5 | 1 | 1 | 0 | 1 | 1 | 1 | 1.02 | 1 | 1 | 1 | 24.4451 | 18.1901 | 3.3486 | -5.3432 | 61.4778 | 97.4136 | -4.9958 | 0.8053 | 0.5673 | 0.0896 | 0.8784 | 0.7948 | 0.8188 | structures/63_SAMT_II260824211321605116924a_complex.pdb |
63_SAMT_II260824211321605117244a | 137 | 1 | 7-azaindole | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(Nc5n[nH]c(-c6ccoc6)n5)cc34)ccc21 | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(Nc5n[nH]c(-c6ccoc6)n5)cc34)ccc21 | -13 | 0.3939 | 68.2 | 3.8145 | 437.463 | 4.1266 | 124.52 | 0.3351 | 4 | 6 | 4 | 33 | 5 | 0.1667 | 0 | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(Nc5n[nH]c(-c6ccoc6)n5)cc34)ccc21 | 6 | ARG95;ILE191;PHE203;LEU245;LEU246;TYR249 | 8 | 3 | 3 | 1 | 1 | 0 | 1 | 1 | 1 | 1.1 | 1 | 1 | 1 | 12.3728 | 0.1466 | 2.6122 | -5.5193 | 104.7316 | 96.6577 | -5.5289 | 0.8999 | 0.9519 | 0.4792 | 0.9775 | 0.6113 | 0.2286 | structures/63_SAMT_II260824211321605117244a_complex.pdb |
63_SAMT_II260824211321605123309a | 138 | 1 | 7-azaindole | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(Oc5ncnc6[nH]cnc56)cc34)ccc21 | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(Oc5ncnc6[nH]cnc56)cc34)ccc21 | -13 | 0.4062 | 77.1 | 3.8622 | 423.436 | 3.4635 | 121.47 | 0.4086 | 3 | 6 | 3 | 32 | 5 | 0.1739 | 0 | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(Oc5ncnc6[nH]cnc56)cc34)ccc21 | 5 | ARG95;ILE191;PHE203;LEU246;TYR249 | 8 | 3 | 3 | 1 | 1 | 0 | 1 | 1 | 1 | 0.7 | 1 | 1 | 1 | 4.6391 | 1.6801 | 2.1649 | -5.0937 | 79.7213 | 93.4041 | -5.4398 | 0.5897 | 0.5129 | 0.0367 | 0.9945 | 0.7722 | 0.3465 | structures/63_SAMT_II260824211321605123309a_complex.pdb |
63_SAMT_II260824211321605173958a | 139 | 1 | 7-azaindole | Nc1nc(N)c(N)c(Oc2cc3c(-c4ccc5c(c4)C4(CC4)CNC5=O)ccnc3[nH]2)n1 | Nc1nc(N)c(N)c(Oc2cc3c(-c4ccc5c(c4)C4(CC4)CNC5=O)ccnc3[nH]2)n1 | -13 | 0.4062 | 77 | 3.8112 | 428.456 | 2.3338 | 170.85 | 0.3307 | 5 | 8 | 3 | 32 | 4 | 0.1818 | 0 | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(Oc5ccncn5)cc34)ccc21 | 8 | ARG95;GLY172;ILE191;ASP202;PHE203;SER244;LEU246;TYR249 | 12 | 7 | 3 | 1 | 1 | 0 | 1 | 1 | 1 | 0.83 | 1 | 1 | 1 | 3.6051 | -4.9728 | 1.7644 | -4.9706 | 59.1828 | 87.7599 | -5.4271 | 0.7961 | 0.6032 | 0.0463 | 0.9839 | 0.8174 | 0.2898 | structures/63_SAMT_II260824211321605173958a_complex.pdb |
63_SAMT_II260824211321605176423a | 140 | 1 | 7-azaindole | COc1ccc(Cc2cc3c(-c4ccc5c(c4)C4(CC4)CNC5=O)ccnc3[nH]2)c(N)c1 | COc1ccc(Cc2cc3c(-c4ccc5c(c4)C4(CC4)CNC5=O)ccnc3[nH]2)c(N)c1 | -13 | 0.4062 | 70.9 | 3.4069 | 424.504 | 4.1865 | 93.03 | 0.4285 | 3 | 4 | 4 | 32 | 4 | 0.2308 | 0 | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(Cc5ccccc5)cc34)ccc21 | 7 | ARG95;GLY172;SER173;ILE191;PHE203;LEU246;TYR249 | 9 | 4 | 3 | 1 | 1 | 0 | 1 | 1 | 1 | 0.92 | 1 | 1 | 1 | 19.7012 | 13.8994 | 2.7582 | -5.2207 | 53.7932 | 96.0605 | -5.2317 | 0.9262 | 0.944 | 0.403 | 0.873 | 0.7411 | 0.6964 | structures/63_SAMT_II260824211321605176423a_complex.pdb |
63_SAMT_II260824211321605191865a | 141 | 1 | 7-azaindole | Nc1cc(C(=O)Nc2cc3c(-c4ccc5c(c4)C4(CC4)CNC5=O)ccnc3[nH]2)n[nH]1 | Nc1cc(C(=O)Nc2cc3c(-c4ccc5c(c4)C4(CC4)CNC5=O)ccnc3[nH]2)n[nH]1 | -13 | 0.4194 | 79.3 | 3.7207 | 413.441 | 2.5625 | 141.58 | 0.3509 | 5 | 5 | 3 | 31 | 4 | 0.1818 | 0 | O=C(Nc1cc2c(-c3ccc4c(c3)C3(CC3)CNC4=O)ccnc2[nH]1)c1cc[nH]n1 | 7 | ARG95;GLY172;ILE191;PHE203;SER244;LEU246;TYR249 | 10 | 5 | 3 | 1 | 1 | 0 | 1 | 1 | 1 | 0.3 | 1 | 1 | 1 | 7.9423 | 3.5107 | 2.0258 | -5.6042 | 90.7589 | 93.0975 | -5.6819 | 0.703 | 0.5934 | 0.0585 | 0.9853 | 0.7408 | 0.3466 | structures/63_SAMT_II260824211321605191865a_complex.pdb |
63_SAMT_II260824211321605104281a | 142 | 1 | 7-azaindole | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(Cc5noc(-c6ccoc6)n5)cc34)ccc21 | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(Cc5noc(-c6ccoc6)n5)cc34)ccc21 | -12.9 | 0.3909 | 68.9 | 3.701 | 437.459 | 4.2387 | 109.84 | 0.4352 | 2 | 6 | 4 | 33 | 5 | 0.2 | 0 | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(Cc5noc(-c6ccoc6)n5)cc34)ccc21 | 5 | ARG95;ILE191;PHE203;LEU246;TYR249 | 7 | 2 | 3 | 1 | 1 | 0 | 1 | 1 | 1 | 1.15 | 1 | 1 | 1 | 18.6086 | 8.5367 | 3.0939 | -5.7319 | 57.1596 | 100.5078 | -5.1094 | 0.8794 | 0.9735 | 0.2053 | 0.9642 | 0.6301 | 0.7224 | structures/63_SAMT_II260824211321605104281a_complex.pdb |
63_SAMT_II2608242113216051100160a | 143 | 1 | 7-azaindole | CCNC(Nc1cc2c(-c3ccc4c(c3)C3(CC3)CNC4=O)ccnc2[nH]1)=[NH+]CC | CCNC(Nc1cc2c(-c3ccc4c(c3)C3(CC3)CNC4=O)ccnc2[nH]1)=[NH+]CC | -12.9 | 0.43 | 76 | 4.1452 | 403.51 | 1.4828 | 95.81 | 0.3369 | 5 | 2 | 4 | 30 | 3 | 0.3478 | 1 | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]ccc34)ccc21 | 5 | ILE191;PHE203;SER244;LEU246;TYR249 | 8 | 4 | 3 | 1 | 0 | 0 | 1 | 1 | 0 | 0.77 | 1 | 1 | 1 | 12.2994 | -27.8792 | 0.8373 | -3.3659 | 81.3913 | 69.1539 | -6.0179 | 0.8628 | 0.3399 | 0.444 | 0.4067 | 0.6633 | 0.4911 | structures/63_SAMT_II2608242113216051100160a_complex.pdb |
63_SAMT_II2608242113216051105124a | 144 | 1 | 7-azaindole | CC(C)n1nccc1CNc1cc2c(-c3ccc4c(c3)C3(CC3)CNC4=O)ccnc2[nH]1 | CC(C)n1nccc1CNc1cc2c(-c3ccc4c(c3)C3(CC3)CNC4=O)ccnc2[nH]1 | -12.9 | 0.4031 | 71.6 | 3.7034 | 426.524 | 4.3944 | 87.63 | 0.4415 | 3 | 4 | 5 | 32 | 4 | 0.32 | 0 | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(NCc5ccn[nH]5)cc34)ccc21 | 6 | ARG95;GLY172;ILE191;PHE203;LEU246;TYR249 | 9 | 4 | 3 | 1 | 1 | 0 | 1 | 1 | 1 | 1.04 | 1 | 1 | 1 | 24.2313 | 10.8543 | 2.8238 | -4.8398 | 83.3137 | 93.2269 | -5.4611 | 0.9528 | 0.9613 | 0.4293 | 0.9104 | 0.7016 | 0.6177 | structures/63_SAMT_II2608242113216051105124a_complex.pdb |
63_SAMT_II2608242113216051106131a | 145 | 1 | 7-azaindole | CONC(=O)C(=O)Nc1cc2c(-c3ccc4c(c3)C3(CC3)CNC4=O)ccnc2[nH]1 | CONC(=O)C(=O)Nc1cc2c(-c3ccc4c(c3)C3(CC3)CNC4=O)ccnc2[nH]1 | -12.9 | 0.43 | 79.3 | 3.6583 | 405.414 | 1.621 | 125.21 | 0.3893 | 4 | 5 | 3 | 30 | 3 | 0.2381 | 0 | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]ccc34)ccc21 | 5 | GLY172;ILE191;PHE203;LEU246;TYR249 | 6 | 2 | 3 | 1 | 0 | 0 | 1 | 1 | 0 | 0.83 | 1 | 1 | 1 | 1.4882 | -6.4111 | 1.5526 | -4.567 | 65.5381 | 85.3383 | -5.4704 | 0.4211 | 0.1032 | 0.0173 | 0.9844 | 0.818 | 0.5427 | structures/63_SAMT_II2608242113216051106131a_complex.pdb |
63_SAMT_II2608242113216051116288a | 146 | 1 | 7-azaindole | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(Cc5cnc6ccccc6n5)cc34)ccc21 | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(Cc5cnc6ccccc6n5)cc34)ccc21 | -12.9 | 0.3909 | 66.1 | 3.4467 | 431.499 | 4.5389 | 83.56 | 0.4394 | 2 | 4 | 3 | 33 | 5 | 0.1852 | 0 | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(Cc5cnc6ccccc6n5)cc34)ccc21 | 6 | ARG95;ILE191;PHE203;LEU245;LEU246;TYR249 | 9 | 3 | 4 | 1 | 1 | 0 | 1 | 1 | 1 | 1.62 | 1 | 1 | 1 | 23.6418 | 15.5997 | 3.1316 | -5.1906 | 52.5111 | 98.5265 | -5.2601 | 0.8769 | 0.9272 | 0.1893 | 0.9549 | 0.5911 | 0.7028 | structures/63_SAMT_II2608242113216051116288a_complex.pdb |
63_SAMT_II2608242113216051130053a | 147 | 1 | 7-azaindole | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(NCCC(=O)N5CCSCC5)cc34)ccc21 | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(NCCC(=O)N5CCSCC5)cc34)ccc21 | -12.9 | 0.3909 | 68.3 | 3.6229 | 461.591 | 3.3823 | 90.12 | 0.542 | 3 | 5 | 5 | 33 | 3 | 0.4 | 0 | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(NCCC(=O)N5CCSCC5)cc34)ccc21 | 5 | GLY172;ILE191;PHE203;LEU246;TYR249 | 5 | 2 | 2 | 1 | 0 | 0 | 1 | 1 | 0 | 1.01 | 1 | 1 | 1 | 25.2848 | 14.9489 | 2.0621 | -4.5847 | 58.2097 | 86.2914 | -5.5221 | 0.8605 | 0.7022 | 0.1754 | 0.8258 | 0.7955 | 0.8193 | structures/63_SAMT_II2608242113216051130053a_complex.pdb |
63_SAMT_II2608242113216051131798a | 148 | 1 | 7-azaindole | Cc1n[nH]c(=O)nc1NCc1cc2c(-c3ccc4c(c3)C3(CC3)CNC4=O)ccnc2[nH]1 | Cc1n[nH]c(=O)nc1NCc1cc2c(-c3ccc4c(c3)C3(CC3)CNC4=O)ccnc2[nH]1 | -12.9 | 0.4031 | 78.4 | 3.6558 | 427.468 | 2.4037 | 128.45 | 0.3959 | 4 | 6 | 4 | 32 | 4 | 0.2609 | 0 | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(CNc5cn[nH]c(=O)n5)cc34)ccc21 | 6 | ARG95;ILE191;ASP202;PHE203;LEU246;TYR249 | 9 | 4 | 3 | 1 | 1 | 0 | 1 | 1 | 1 | 0.51 | 1 | 1 | 1 | 10.0993 | -2.9668 | 1.288 | -4.8996 | 40.6576 | 87.9095 | -5.826 | 0.4212 | 0.3458 | 0.0134 | 0.9699 | 0.3125 | 0.511 | structures/63_SAMT_II2608242113216051131798a_complex.pdb |
63_SAMT_II260824211321605122973a | 149 | 1 | 7-azaindole | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(Cc5ccc6c(c5)CCCC6)cc34)ccc21 | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(Cc5ccc6c(c5)CCCC6)cc34)ccc21 | -12.9 | 0.3909 | 67.4 | 3.3749 | 433.555 | 5.4745 | 57.78 | 0.4498 | 2 | 2 | 3 | 33 | 4 | 0.3103 | 0 | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(Cc5ccc6c(c5)CCCC6)cc34)ccc21 | 6 | ARG95;ILE191;PHE203;LEU245;LEU246;TYR249 | 7 | 1 | 4 | 1 | 1 | 0 | 1 | 1 | 1 | 1.87 | 1 | 1 | 0.78 | 35.8876 | 19.7399 | 3.8453 | -5.6623 | 68.1511 | 101.8451 | -5.1433 | 0.9291 | 0.9444 | 0.517 | 0.7714 | 0.6662 | 0.8487 | structures/63_SAMT_II260824211321605122973a_complex.pdb |
63_SAMT_II260824211321605123386a | 150 | 1 | 7-azaindole | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c([NH+]5CCCC5CC5CCCC5)cc34)ccc21 | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c([NH+]5CCC[C@@H]5CC5CCCC5)cc34)ccc21 | -12.9 | 0.3909 | 60.5 | 4.9683 | 441.599 | 4.264 | 62.22 | 0.5664 | 3 | 2 | 4 | 33 | 3 | 0.5 | 1 | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c([NH+]5CCCC5CC5CCCC5)cc34)ccc21 | 5 | ILE191;ASP202;PHE203;LEU246;TYR249 | 6 | 3 | 3 | 0 | 0 | 0 | 1 | 0 | 0 | 4.35 | 1 | 1 | 0.33 | 18.4424 | -5.1468 | 2.4337 | -4.8576 | 78.4912 | 93.2034 | -5.6 | 0.9521 | 0.6634 | 0.4056 | 0.0207 | 0.3666 | 0.1685 | structures/63_SAMT_II260824211321605123386a_complex.pdb |
63_SAMT_II260824211321605126277a | 151 | 1 | 7-azaindole | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(-c5cc(=O)n6nccc6[nH]5)cc34)ccc21 | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(-c5cc(=O)n6nccc6[nH]5)cc34)ccc21 | -12.9 | 0.4031 | 74 | 3.8391 | 422.448 | 3.0079 | 107.94 | 0.4064 | 3 | 4 | 2 | 32 | 5 | 0.1667 | 0 | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(-c5cc(=O)n6nccc6[nH]5)cc34)ccc21 | 5 | ARG95;GLY172;ILE191;LEU246;TYR249 | 8 | 4 | 3 | 1 | 0 | 0 | 0 | 1 | 0 | 1.12 | 1 | 1 | 1 | 6.1137 | 0.0075 | 2.1482 | -5.6936 | 87.5724 | 94.2688 | -5.4902 | 0.6853 | 0.5393 | 0.086 | 0.9791 | 0.5978 | 0.4159 | structures/63_SAMT_II260824211321605126277a_complex.pdb |
63_SAMT_II260824211321605136130a | 152 | 1 | 7-azaindole | Cc1ccc(CC(C)[NH2+]c2cc3c(-c4ccc5c(c4)C4(CC4)CNC5=O)ccnc3[nH]2)s1 | Cc1ccc(C[C@@H](C)[NH2+]c2cc3c(-c4ccc5c(c4)C4(CC4)CNC5=O)ccnc3[nH]2)s1 | -12.9 | 0.4031 | 67.4 | 4.4938 | 443.596 | 4.2009 | 74.39 | 0.4324 | 3 | 3 | 5 | 32 | 4 | 0.3077 | 1 | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c([NH2+]CCc5cccs5)cc34)ccc21 | 6 | GLY172;ILE191;PHE203;LEU245;LEU246;TYR249 | 9 | 4 | 4 | 1 | 0 | 0 | 1 | 1 | 0 | 1.34 | 1 | 1 | 1 | 16.2784 | -0.1349 | 2.4637 | -4.6796 | 68.3815 | 94.4684 | -5.5212 | 0.9615 | 0.9206 | 0.7105 | 0.4025 | 0.6207 | 0.4105 | structures/63_SAMT_II260824211321605136130a_complex.pdb |
63_SAMT_II260824211321605142147a | 153 | 1 | 7-azaindole | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(NCCc5cccc(F)c5)cc34)ccc21 | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(NCCc5cccc(F)c5)cc34)ccc21 | -12.9 | 0.4031 | 67.8 | 3.3588 | 426.495 | 4.7986 | 69.81 | 0.4294 | 3 | 3 | 5 | 32 | 4 | 0.2308 | 0 | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(NCCc5ccccc5)cc34)ccc21 | 6 | ARG95;ILE191;PHE203;LEU245;LEU246;TYR249 | 8 | 2 | 4 | 1 | 1 | 0 | 1 | 1 | 1 | 1.59 | 1 | 1 | 1 | 24.656 | 16.8267 | 3.5826 | -5.7331 | 83.7373 | 100.9029 | -5.1147 | 0.9689 | 0.9708 | 0.8941 | 0.8553 | 0.82 | 0.8289 | structures/63_SAMT_II260824211321605142147a_complex.pdb |
63_SAMT_II260824211321605150447a | 154 | 1 | 7-azaindole | O=C(CCc1cc2c(-c3ccc4c(c3)C3(CC3)CNC4=O)ccnc2[nH]1)c1cccc(F)c1 | O=C(CCc1cc2c(-c3ccc4c(c3)C3(CC3)CNC4=O)ccnc2[nH]1)c1cccc(F)c1 | -12.9 | 0.3909 | 80.6 | 3.326 | 439.49 | 4.9595 | 74.85 | 0.4318 | 2 | 3 | 5 | 33 | 4 | 0.2222 | 0 | O=C(CCc1cc2c(-c3ccc4c(c3)C3(CC3)CNC4=O)ccnc2[nH]1)c1ccccc1 | 8 | ILE96;PRO177;PHE178;ILE191;ASP202;PHE203;LEU246;TYR249 | 9 | 2 | 6 | 1 | 0 | 0 | 1 | 1 | 0 | 0.23 | 1 | 1 | 1 | 25.3502 | 21.7254 | 3.4083 | -5.728 | 62.4064 | 100.5392 | -4.9678 | 0.9105 | 0.9401 | 0.4672 | 0.8777 | 0.5579 | 0.8361 | structures/63_SAMT_II260824211321605150447a_complex.pdb |
63_SAMT_II260824211321605155656a | 155 | 1 | 7-azaindole | O=C([O-])c1cc(Br)cc(Cc2cc3c(-c4ccc5c(c4)C4(CC4)CNC5=O)ccnc3[nH]2)n1 | O=C([O-])c1cc(Br)cc(Cc2cc3c(-c4ccc5c(c4)C4(CC4)CNC5=O)ccnc3[nH]2)n1 | -12.9 | 0.3909 | 74.1 | 3.9264 | 502.348 | 3.1167 | 110.8 | 0.4458 | 2 | 5 | 4 | 33 | 4 | 0.2 | -1 | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(Cc5ccccn5)cc34)ccc21 | 6 | ARG95;PHE175;ILE191;PHE203;LEU246;TYR249 | 8 | 1 | 4 | 1 | 1 | 0 | 1 | 1 | 1 | 1.04 | 1 | 1 | 1 | -4.8001 | -5.2199 | 1.5749 | -4.9312 | 81.6902 | 95.2465 | -5.2289 | 0.3567 | 0.2813 | 0.0222 | 0.9882 | 0.3739 | 0.4509 | structures/63_SAMT_II260824211321605155656a_complex.pdb |
63_SAMT_II260824211321605157596a | 156 | 1 | 7-azaindole | COCc1cc(Oc2cc3c(-c4ccc5c(c4)C4(CC4)CNC5=O)ccnc3[nH]2)ccc1[O-] | COCc1cc(Oc2cc3c(-c4ccc5c(c4)C4(CC4)CNC5=O)ccnc3[nH]2)ccc1[O-] | -12.9 | 0.3909 | 75.1 | 3.8703 | 440.479 | 4.0172 | 99.3 | 0.4884 | 2 | 5 | 5 | 33 | 4 | 0.2308 | -1 | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(Oc5ccccc5)cc34)ccc21 | 5 | ARG95;ILE191;PHE203;LEU246;TYR249 | 6 | 1 | 4 | 0 | 1 | 0 | 0 | 0 | 1 | 1.42 | 1 | 1 | 1 | 17.7885 | 19.9368 | 2.8846 | -5.0966 | 61.1549 | 95.766 | -4.9801 | 0.8041 | 0.7207 | 0.1241 | 0.939 | 0.724 | 0.629 | structures/63_SAMT_II260824211321605157596a_complex.pdb |
63_SAMT_II260824211321605159146a | 157 | 1 | 7-azaindole | Cc1cnc(C)c(NCc2cc3c(-c4ccc5c(c4)C4(CC4)CNC5=O)ccnc3[nH]2)n1 | Cc1cnc(C)c(NCc2cc3c(-c4ccc5c(c4)C4(CC4)CNC5=O)ccnc3[nH]2)n1 | -12.9 | 0.4031 | 79.7 | 3.5593 | 424.508 | 4.0238 | 95.59 | 0.4598 | 3 | 5 | 4 | 32 | 4 | 0.28 | 0 | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(CNc5cnccn5)cc34)ccc21 | 6 | ARG95;ILE191;ASP202;PHE203;LEU246;TYR249 | 9 | 4 | 3 | 1 | 1 | 0 | 1 | 1 | 1 | 0.3 | 1 | 1 | 1 | 26.4133 | 10.9413 | 2.625 | -4.7068 | 50.2287 | 92.3067 | -5.4778 | 0.9088 | 0.9102 | 0.1706 | 0.9317 | 0.7469 | 0.7029 | structures/63_SAMT_II260824211321605159146a_complex.pdb |
63_SAMT_II260824211321605159762a | 158 | 1 | 7-azaindole | NC(=O)c1nc(Cc2cc3c(-c4ccc5c(c4)C4(CC4)CNC5=O)ccnc3[nH]2)cnc1N | NC(=O)c1nc(Cc2cc3c(-c4ccc5c(c4)C4(CC4)CNC5=O)ccnc3[nH]2)cnc1N | -12.9 | 0.3909 | 64.7 | 3.698 | 439.479 | 2.0668 | 152.67 | 0.3818 | 4 | 6 | 4 | 33 | 4 | 0.2083 | 0 | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(Cc5cnccn5)cc34)ccc21 | 5 | ARG95;ILE191;PHE203;LEU246;TYR249 | 8 | 4 | 3 | 0 | 1 | 0 | 1 | 0 | 1 | 2.22 | 1 | 1 | 0.89 | 19.0924 | 6.1672 | 2.1626 | -5.0163 | 48.5673 | 89.5846 | -5.5734 | 0.6885 | 0.5656 | 0.0387 | 0.9736 | 0.7388 | 0.5125 | structures/63_SAMT_II260824211321605159762a_complex.pdb |
63_SAMT_II260824211321605163381a | 159 | 1 | 7-azaindole | O=C(Cc1cnccn1)NCc1cc2c(-c3ccc4c(c3)C3(CC3)CNC4=O)ccnc2[nH]1 | O=C(Cc1cnccn1)NCc1cc2c(-c3ccc4c(c3)C3(CC3)CNC4=O)ccnc2[nH]1 | -12.9 | 0.3909 | 66.4 | 3.4829 | 438.491 | 2.6538 | 112.66 | 0.4435 | 3 | 5 | 5 | 33 | 4 | 0.24 | 0 | O=C(Cc1cnccn1)NCc1cc2c(-c3ccc4c(c3)C3(CC3)CNC4=O)ccnc2[nH]1 | 5 | ILE191;PHE203;LEU245;LEU246;TYR249 | 5 | 1 | 4 | 0 | 0 | 0 | 1 | 0 | 0 | 1.93 | 1 | 1 | 0.89 | 14.7921 | -0.5867 | 1.4042 | -3.9916 | 31.675 | 76.5622 | -5.7767 | 0.6856 | 0.911 | 0.048 | 0.9506 | 0.2252 | 0.608 | structures/63_SAMT_II260824211321605163381a_complex.pdb |
63_SAMT_II260824211321605189047a | 160 | 1 | 7-azaindole | Cc1[nH]c(CNc2cc3c(-c4ccc5c(c4)C4(CC4)CNC5=O)ccnc3[nH]2)c(Br)c1Br | Cc1[nH]c(CNc2cc3c(-c4ccc5c(c4)C4(CC4)CNC5=O)ccnc3[nH]2)c(Br)c1Br | -12.9 | 0.4031 | 82.7 | 3.8953 | 555.274 | 5.7785 | 85.6 | 0.2578 | 4 | 3 | 4 | 32 | 4 | 0.25 | 0 | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(NCc5ccc[nH]5)cc34)ccc21 | 7 | ARG95;GLY172;ILE191;PHE203;SER244;LEU246;TYR249 | 11 | 5 | 3 | 1 | 1 | 1 | 1 | 1 | 1 | 0.41 | 1 | 1 | 1 | 37.9303 | 13.3909 | 3.6899 | -5.8392 | 116.6749 | 100.6008 | -5.253 | 0.9257 | 0.9765 | 0.7717 | 0.8718 | 0.6384 | 0.7353 | structures/63_SAMT_II260824211321605189047a_complex.pdb |
63_SAMT_II260824211321605190297a | 161 | 1 | 7-azaindole | COc1cccnc1CNc1cc2c(-c3ccc4c(c3)C3(CC3)CNC4=O)ccnc2[nH]1 | COc1cccnc1CNc1cc2c(-c3ccc4c(c3)C3(CC3)CNC4=O)ccnc2[nH]1 | -12.9 | 0.4031 | 78 | 3.5281 | 425.492 | 4.0206 | 91.93 | 0.4492 | 3 | 5 | 5 | 32 | 4 | 0.24 | 0 | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(NCc5ccccn5)cc34)ccc21 | 7 | ARG95;PHE175;ILE191;PHE203;SER244;LEU246;TYR249 | 9 | 3 | 4 | 1 | 1 | 0 | 1 | 1 | 1 | 0.47 | 1 | 1 | 1 | 20.9096 | 16.0881 | 2.6271 | -4.9804 | 65.774 | 94.2489 | -5.3549 | 0.9295 | 0.9321 | 0.3587 | 0.9206 | 0.8166 | 0.7004 | structures/63_SAMT_II260824211321605190297a_complex.pdb |
63_SAMT_II2608242113216051101169a | 162 | 1 | 7-azaindole | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(NCc5ccc(Br)o5)cc34)ccc21 | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(NCc5ccc(Br)o5)cc34)ccc21 | -12.8 | 0.4267 | 80.7 | 3.5707 | 463.335 | 4.9725 | 82.95 | 0.3992 | 3 | 4 | 4 | 30 | 4 | 0.2174 | 0 | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(NCc5ccco5)cc34)ccc21 | 7 | ARG95;GLY172;ILE191;PHE203;SER244;LEU246;TYR249 | 9 | 4 | 3 | 1 | 1 | 0 | 1 | 1 | 1 | 0.67 | 1 | 1 | 1 | 16.6935 | 9.3229 | 3.3733 | -5.3953 | 109.6403 | 98.017 | -5.1524 | 0.9346 | 0.9617 | 0.7917 | 0.8939 | 0.8248 | 0.7852 | structures/63_SAMT_II2608242113216051101169a_complex.pdb |
63_SAMT_II2608242113216051117500a | 163 | 1 | 7-azaindole | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(C5C[NH+]5Cc5ccccc5)cc34)ccc21 | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c([C@H]5C[NH+]5Cc5ccccc5)cc34)ccc21 | -12.8 | 0.4 | 68.4 | 4.698 | 421.524 | 3.1447 | 62.22 | 0.4435 | 3 | 2 | 4 | 32 | 4 | 0.2593 | 1 | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(C5C[NH+]5Cc5ccccc5)cc34)ccc21 | 6 | ILE191;PHE203;LEU245;LEU246;TYR249;PRO278 | 9 | 2 | 5 | 1 | 1 | 0 | 1 | 1 | 0 | 2.12 | 1 | 1 | 0.78 | 30.1006 | 9.8554 | 2.8116 | -4.9037 | 47.648 | 94.8488 | -5.4189 | 0.942 | 0.6251 | 0.3519 | 0.0102 | 0.4638 | 0.0628 | structures/63_SAMT_II2608242113216051117500a_complex.pdb |
63_SAMT_II260824211321605115848a | 164 | 1 | 7-azaindole | [NH3+]C1CC[NH+](CCOc2cc3c(-c4ccc5c(c4)C4(CC4)CNC5=O)ccnc3[nH]2)C1 | [NH3+][C@H]1CC[NH+](CCOc2cc3c(-c4ccc5c(c4)C4(CC4)CNC5=O)ccnc3[nH]2)C1 | -12.8 | 0.4129 | 79 | 5.3796 | 419.529 | 0.2828 | 99.09 | 0.4782 | 4 | 3 | 5 | 31 | 3 | 0.4167 | 2 | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(OCC[NH+]5CCCC5)cc34)ccc21 | 7 | ARG95;PHE175;ILE191;PHE203;SER244;LEU246;TYR249 | 9 | 3 | 4 | 1 | 1 | 0 | 1 | 1 | 1 | 0.52 | 1 | 1 | 1 | 2.8092 | -8.4546 | 0.4691 | -3.1611 | 51.7472 | 63.7654 | -5.7273 | 0.8274 | 0.4013 | 0.0193 | 0.0004 | 0.3617 | 0.0148 | structures/63_SAMT_II260824211321605115848a_complex.pdb |
63_SAMT_II260824211321605123255a | 165 | 1 | 7-azaindole | C[NH+]1CCC([NH+](C)CCc2cc3c(-c4ccc5c(c4)C4(CC4)CNC5=O)ccnc3[nH]2)CC1 | C[NH+]1CCC([NH+](C)CCc2cc3c(-c4ccc5c(c4)C4(CC4)CNC5=O)ccnc3[nH]2)CC1 | -12.8 | 0.3879 | 63.9 | 5.2533 | 445.611 | 0.7392 | 66.66 | 0.4681 | 4 | 2 | 5 | 33 | 3 | 0.4815 | 2 | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(CC[NH2+]C5CC[NH2+]CC5)cc34)ccc21 | 5 | ILE191;PHE203;LEU245;LEU246;TYR249 | 6 | 2 | 4 | 0 | 0 | 0 | 1 | 0 | 0 | 2.24 | 1 | 1 | 0.78 | -6.8913 | -14.2814 | -1.8135 | -2.1202 | 51.1308 | 22.2902 | -6.5241 | 0.6823 | 0.0775 | 0.0202 | 0.0018 | 0.2366 | 0.0179 | structures/63_SAMT_II260824211321605123255a_complex.pdb |
63_SAMT_II260824211321605131212a | 166 | 1 | 7-azaindole | CCC(=O)C(c1ccccc1)c1cc2c(-c3ccc4c(c3)C3(CC3)CNC4=O)ccnc2[nH]1 | CCC(=O)[C@H](c1ccccc1)c1cc2c(-c3ccc4c(c3)C3(CC3)CNC4=O)ccnc2[nH]1 | -12.8 | 0.3879 | 77.5 | 3.8984 | 435.527 | 5.1159 | 74.85 | 0.4571 | 2 | 3 | 5 | 33 | 4 | 0.25 | 0 | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(Cc5ccccc5)cc34)ccc21 | 8 | ILE191;VAL192;PHE203;LEU204;LEU246;LEU247;TYR249;PRO251 | 9 | 2 | 6 | 1 | 0 | 0 | 1 | 1 | 0 | 4.09 | 1 | 1 | 0.33 | 20.9185 | 3.7485 | 3.5363 | -5.7518 | 71.258 | 99.6874 | -4.9958 | 0.8319 | 0.847 | 0.2501 | 0.8344 | 0.5259 | 0.6935 | structures/63_SAMT_II260824211321605131212a_complex.pdb |
63_SAMT_II260824211321605141804a | 167 | 1 | 7-azaindole | CC1CC(O)C([NH2+]c2cc3c(-c4ccc5c(c4)C4(CC4)CNC5=O)ccnc3[nH]2)C(O)C1 | C[C@H]1C[C@@H](O)[C@H]([NH2+]c2cc3c(-c4ccc5c(c4)C4(CC4)CNC5=O)ccnc3[nH]2)[C@H](O)C1 | -12.8 | 0.4 | 76.1 | 4.9262 | 433.532 | 1.7201 | 114.85 | 0.4326 | 5 | 4 | 3 | 32 | 3 | 0.44 | 1 | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c([NH2+]C5CCCCC5)cc34)ccc21 | 7 | ARG95;GLY172;ILE191;PHE203;LEU245;LEU246;TYR249 | 10 | 4 | 4 | 1 | 1 | 0 | 1 | 1 | 1 | 0.82 | 1 | 1 | 1 | 8.656 | -9.9919 | 1.1844 | -3.9847 | 49.0986 | 78.2904 | -6.1001 | 0.7228 | 0.2274 | 0.0908 | 0.0092 | 0.2438 | 0.0416 | structures/63_SAMT_II260824211321605141804a_complex.pdb |
63_SAMT_II260824211321605143881a | 168 | 1 | 7-azaindole | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(OCc5cc(Cl)ccc5Cl)cc34)ccc21 | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(OCc5cc(Cl)ccc5Cl)cc34)ccc21 | -12.8 | 0.4 | 79.8 | 3.4394 | 464.352 | 5.8907 | 67.01 | 0.3959 | 2 | 3 | 4 | 32 | 4 | 0.2 | 0 | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(OCc5ccccc5)cc34)ccc21 | 6 | ARG95;PHE175;ILE191;PHE203;LEU246;TYR249 | 8 | 2 | 4 | 1 | 1 | 0 | 1 | 1 | 1 | 0.66 | 1 | 1 | 1 | 29.4455 | 15.1614 | 3.8946 | -6.1047 | 131.24 | 100.3285 | -5.0076 | 0.9008 | 0.9002 | 0.6027 | 0.8886 | 0.5924 | 0.7899 | structures/63_SAMT_II260824211321605143881a_complex.pdb |
63_SAMT_II260824211321605146745a | 169 | 1 | 7-azaindole | CC(C)(CNc1cc2c(-c3ccc4c(c3)C3(CC3)CNC4=O)ccnc2[nH]1)c1ccccc1 | CC(C)(CNc1cc2c(-c3ccc4c(c3)C3(CC3)CNC4=O)ccnc2[nH]1)c1ccccc1 | -12.8 | 0.3879 | 67.8 | 3.4776 | 436.559 | 5.3946 | 69.81 | 0.3926 | 3 | 3 | 5 | 33 | 4 | 0.2857 | 0 | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(NCCc5ccccc5)cc34)ccc21 | 7 | ARG95;ILE191;PHE203;SER244;LEU245;LEU246;TYR249 | 8 | 3 | 4 | 0 | 1 | 0 | 1 | 0 | 1 | 1.29 | 1 | 1 | 1 | 35.294 | 17.1 | 3.7356 | -5.7161 | 80.6029 | 101.7579 | -5.1759 | 0.9677 | 0.9498 | 0.8592 | 0.809 | 0.5781 | 0.7055 | structures/63_SAMT_II260824211321605146745a_complex.pdb |
63_SAMT_II260824211321605157365a | 170 | 1 | 7-azaindole | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(NCc5cccc(F)c5Cl)cc34)ccc21 | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(NCc5cccc(F)c5Cl)cc34)ccc21 | -12.8 | 0.4 | 74 | 3.4884 | 446.913 | 5.4095 | 69.81 | 0.3923 | 3 | 3 | 4 | 32 | 4 | 0.2 | 0 | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(NCc5ccccc5)cc34)ccc21 | 7 | ARG95;GLY172;PHE175;ILE191;PHE203;LEU246;TYR249 | 8 | 2 | 4 | 1 | 1 | 0 | 1 | 1 | 1 | 0.93 | 1 | 1 | 1 | 28.427 | 18.176 | 3.68 | -5.74 | 96.4853 | 99.9384 | -5.1004 | 0.951 | 0.9444 | 0.7657 | 0.8924 | 0.7857 | 0.7907 | structures/63_SAMT_II260824211321605157365a_complex.pdb |
63_SAMT_II260824211321605166496a | 171 | 1 | 7-azaindole | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(C[NH2+]Cc5nccs5)cc34)ccc21 | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(C[NH2+]Cc5nccs5)cc34)ccc21 | -12.8 | 0.4267 | 81.3 | 4.1341 | 416.53 | 2.725 | 87.28 | 0.4675 | 3 | 4 | 5 | 30 | 4 | 0.2609 | 1 | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(C[NH2+]Cc5nccs5)cc34)ccc21 | 7 | ARG95;GLY172;ILE191;ASP202;PHE203;LEU246;TYR249 | 9 | 5 | 3 | 1 | 0 | 0 | 1 | 1 | 0 | 0.7 | 1 | 1 | 1 | 15.3005 | 7.9005 | 1.3505 | -3.9398 | 28.1531 | 80.3228 | -5.6253 | 0.9047 | 0.8645 | 0.2026 | 0.118 | 0.6154 | 0.1837 | structures/63_SAMT_II260824211321605166496a_complex.pdb |
63_SAMT_II260824211321605168603a | 172 | 1 | 7-azaindole | CNC(=O)CC(=O)Nc1cc2c(-c3ccc4c(c3)C3(CC3)CNC4=O)ccnc2[nH]1 | CNC(=O)CC(=O)Nc1cc2c(-c3ccc4c(c3)C3(CC3)CNC4=O)ccnc2[nH]1 | -12.8 | 0.4267 | 80.3 | 3.5299 | 403.442 | 2.0795 | 115.98 | 0.4992 | 4 | 4 | 4 | 30 | 3 | 0.2727 | 0 | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]ccc34)ccc21 | 7 | GLY172;ILE191;ASP202;PHE203;SER244;LEU246;TYR249 | 8 | 4 | 3 | 1 | 0 | 0 | 1 | 1 | 0 | 0.54 | 1 | 1 | 1 | 0.4661 | -2.3892 | 1.2317 | -4.4687 | 54.9325 | 82.024 | -5.5764 | 0.6433 | 0.4458 | 0.071 | 0.9292 | 0.7297 | 0.6366 | structures/63_SAMT_II260824211321605168603a_complex.pdb |
63_SAMT_II260824211321605169319a | 173 | 1 | 7-azaindole | [NH3+]C1(c2cc3c(-c4ccc5c(c4)C4(CC4)CNC5=O)ccnc3[nH]2)Cc2ccc(Cl)cc2C1 | [NH3+][C@@]1(c2cc3c(-c4ccc5c(c4)C4(CC4)CNC5=O)ccnc3[nH]2)Cc2ccc(Cl)cc2C1 | -12.8 | 0.3879 | 69.2 | 4.4184 | 455.969 | 3.8943 | 85.42 | 0.428 | 3 | 2 | 2 | 33 | 4 | 0.2593 | 1 | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(C5Cc6ccccc6C5)cc34)ccc21 | 8 | ARG95;GLY172;ILE191;PHE203;SER244;LEU245;LEU246;TYR249 | 10 | 4 | 4 | 1 | 1 | 0 | 1 | 1 | 1 | 1.32 | 1 | 1 | 0.89 | 12.3746 | -7.6353 | 3.1956 | -4.9455 | 100.2496 | 96.6063 | -5.2606 | 0.9219 | 0.6651 | 0.5135 | 0.2154 | 0.4181 | 0.4522 | structures/63_SAMT_II260824211321605169319a_complex.pdb |
63_SAMT_II260824211321605195226a | 174 | 1 | 7-azaindole | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(CC5C[NH+](C6CC6)CC[NH2+]5)cc34)ccc21 | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(C[C@@H]5C[NH+](C6CC6)CC[NH2+]5)cc34)ccc21 | -12.8 | 0.4 | 79.5 | 5.4813 | 429.568 | 0.5403 | 78.83 | 0.4886 | 4 | 2 | 4 | 32 | 3 | 0.4615 | 2 | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(CC5C[NH+](C6CC6)CC[NH2+]5)cc34)ccc21 | 6 | PHE175;PRO177;ILE191;PHE203;LEU246;TYR249 | 8 | 2 | 5 | 1 | 0 | 0 | 1 | 1 | 0 | 0.71 | 1 | 1 | 1 | 4.2405 | -10.3512 | 0.2095 | -3.4509 | 37.4038 | 59.8449 | -6.0669 | 0.8963 | 0.3576 | 0.0436 | 0.0002 | 0.1872 | 0.0133 | structures/63_SAMT_II260824211321605195226a_complex.pdb |
63_SAMT_II260824211321605102764a | 175 | 1 | 7-azaindole | CC([NH2+]c1cc2c(-c3ccc4c(c3)C3(CC3)CNC4=O)ccnc2[nH]1)c1cc2n(n1)CCC2 | C[C@@H]([NH2+]c1cc2c(-c3ccc4c(c3)C3(CC3)CNC4=O)ccnc2[nH]1)c1cc2n(n1)CCC2 | -12.7 | 0.3848 | 69.1 | 4.7305 | 439.543 | 3.1037 | 92.21 | 0.4563 | 3 | 3 | 4 | 33 | 4 | 0.3462 | 1 | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c([NH2+]Cc5cc6n(n5)CCC6)cc34)ccc21 | 6 | ARG95;ILE191;PHE203;LEU245;LEU246;TYR249 | 8 | 2 | 4 | 1 | 1 | 0 | 1 | 1 | 1 | 1.68 | 1 | 1 | 1 | 11.349 | -7.9533 | 1.5843 | -4.0931 | 58.8354 | 82.8829 | -5.8048 | 0.871 | 0.5463 | 0.1824 | 0.2115 | 0.4769 | 0.2689 | structures/63_SAMT_II260824211321605102764a_complex.pdb |
63_SAMT_II2608242113216051101417a | 176 | 1 | 7-azaindole | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(Cc5cc([O-])c([O-])c(Br)c5Br)cc34)ccc21 | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(Cc5cc([O-])c([O-])c(Br)c5Br)cc34)ccc21 | -12.7 | 0.3848 | 73.9 | 4.2115 | 567.237 | 4.2679 | 103.9 | 0.3863 | 2 | 4 | 3 | 33 | 4 | 0.2 | -2 | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(Cc5ccccc5)cc34)ccc21 | 8 | ARG95;GLY172;CYS174;ILE191;ASP202;PHE203;LEU246;TYR249 | 9 | 2 | 3 | 1 | 1 | 2 | 1 | 1 | 1 | 0.97 | 1 | 1 | 0.89 | 23.5497 | 15.0466 | 2.9037 | -5.3748 | 66.2531 | 98.1855 | -5.03 | 0.6093 | 0.871 | 0.1771 | 0.9466 | 0.4834 | 0.5054 | structures/63_SAMT_II2608242113216051101417a_complex.pdb |
63_SAMT_II2608242113216051102216a | 177 | 1 | 7-azaindole | COc1nc(Cl)c(C)c(Nc2cc3c(-c4ccc5c(c4)C4(CC4)CNC5=O)ccnc3[nH]2)n1 | COc1nc(Cl)c(C)c(Nc2cc3c(-c4ccc5c(c4)C4(CC4)CNC5=O)ccnc3[nH]2)n1 | -12.7 | 0.3848 | 73.5 | 3.7168 | 460.925 | 4.5089 | 104.82 | 0.3869 | 3 | 6 | 4 | 33 | 4 | 0.25 | 0 | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(Nc5ccncn5)cc34)ccc21 | 7 | ARG95;GLY172;ILE191;ASP202;PHE203;LEU246;TYR249 | 10 | 5 | 3 | 1 | 1 | 0 | 1 | 1 | 1 | 1.09 | 1 | 1 | 1 | 17.8883 | 2.2154 | 3.2863 | -5.4884 | 106.2612 | 97.0804 | -5.1369 | 0.9174 | 0.9525 | 0.2099 | 0.9851 | 0.716 | 0.5365 | structures/63_SAMT_II2608242113216051102216a_complex.pdb |
63_SAMT_II2608242113216051118588a | 178 | 1 | 7-azaindole | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(NCc5ccc(C(F)F)cc5)cc34)ccc21 | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(NCc5ccc(C(F)F)cc5)cc34)ccc21 | -12.7 | 0.3848 | 70.9 | 3.4839 | 444.485 | 5.5546 | 69.81 | 0.3778 | 3 | 3 | 5 | 33 | 4 | 0.2308 | 0 | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(NCc5ccccc5)cc34)ccc21 | 7 | ARG95;GLY172;PHE175;ILE191;PHE203;LEU246;TYR249 | 8 | 2 | 4 | 1 | 1 | 0 | 1 | 1 | 1 | 0.94 | 1 | 1 | 1 | 23.4498 | 10.7496 | 3.5653 | -5.6756 | 95.2828 | 100.1505 | -5.2428 | 0.9638 | 0.9418 | 0.7414 | 0.881 | 0.8091 | 0.7516 | structures/63_SAMT_II2608242113216051118588a_complex.pdb |
63_SAMT_II2608242113216051119657a | 179 | 1 | 7-azaindole | O=C(CNc1cc2c(-c3ccc4c(c3)C3(CC3)CNC4=O)ccnc2[nH]1)c1ccsc1 | O=C(CNc1cc2c(-c3ccc4c(c3)C3(CC3)CNC4=O)ccnc2[nH]1)c1ccsc1 | -12.7 | 0.4097 | 71.9 | 3.6185 | 428.517 | 4.3612 | 86.88 | 0.4123 | 3 | 5 | 5 | 31 | 4 | 0.2083 | 0 | O=C(CNc1cc2c(-c3ccc4c(c3)C3(CC3)CNC4=O)ccnc2[nH]1)c1ccsc1 | 5 | ILE191;PHE203;SER244;LEU246;TYR249 | 6 | 2 | 3 | 1 | 0 | 0 | 1 | 1 | 0 | 1.1 | 1 | 1 | 1 | 23.5641 | 21.052 | 2.7074 | -5.321 | 67.4455 | 97.8381 | -5.3109 | 0.9293 | 0.9385 | 0.6531 | 0.9126 | 0.804 | 0.732 | structures/63_SAMT_II2608242113216051119657a_complex.pdb |
63_SAMT_II2608242113216051124517a | 180 | 1 | 7-azaindole | C=Cc1cc(Oc2cc3c(-c4ccc5c(c4)C4(CC4)CNC5=O)ccnc3[nH]2)ccc1F | C=Cc1cc(Oc2cc3c(-c4ccc5c(c4)C4(CC4)CNC5=O)ccnc3[nH]2)ccc1F | -12.7 | 0.3969 | 79 | 3.6133 | 425.463 | 5.5793 | 67.01 | 0.4486 | 2 | 3 | 4 | 32 | 4 | 0.1538 | 0 | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(Oc5ccccc5)cc34)ccc21 | 7 | ARG95;PHE175;PRO177;ILE191;PHE203;LEU246;TYR249 | 9 | 2 | 5 | 1 | 1 | 0 | 1 | 1 | 1 | 0.58 | 1 | 1 | 1 | 24.5296 | 18.9717 | 3.8505 | -6.3444 | 87.7378 | 102.1975 | -4.7654 | 0.8031 | 0.8191 | 0.2731 | 0.9168 | 0.6779 | 0.6604 | structures/63_SAMT_II2608242113216051124517a_complex.pdb |
63_SAMT_II2608242113216051133338a | 181 | 1 | 7-azaindole | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(Oc5cncc(C#CCO)c5)cc34)ccc21 | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(Oc5cncc(C#CCO)c5)cc34)ccc21 | -12.7 | 0.3848 | 65.4 | 3.7612 | 436.471 | 3.536 | 100.13 | 0.4268 | 3 | 5 | 3 | 33 | 4 | 0.1923 | 0 | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(Oc5cccnc5)cc34)ccc21 | 6 | ARG95;ILE191;PHE203;LEU245;LEU246;TYR249 | 7 | 1 | 4 | 1 | 1 | 0 | 1 | 1 | 1 | 1.46 | 1 | 1 | 1 | 2.059 | -1.3314 | 2.59 | -5.2595 | 88.013 | 97.2624 | -5.1338 | 0.7736 | 0.9096 | 0.1705 | 0.9518 | 0.3446 | 0.3336 | structures/63_SAMT_II2608242113216051133338a_complex.pdb |
63_SAMT_II2608242113216051134098a | 182 | 1 | 7-azaindole | NC(=O)Cc1cccc(-c2cc3c(-c4ccc5c(c4)C4(CC4)CNC5=O)ccnc3[nH]2)c1F | NC(=O)Cc1cccc(-c2cc3c(-c4ccc5c(c4)C4(CC4)CNC5=O)ccnc3[nH]2)c1F | -12.7 | 0.3848 | 71.1 | 3.4582 | 440.478 | 3.8388 | 100.87 | 0.4494 | 3 | 3 | 4 | 33 | 4 | 0.1923 | 0 | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(-c5ccccc5)cc34)ccc21 | 5 | ILE191;PHE203;LEU246;LEU247;TYR249 | 6 | 1 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 4.04 | 1 | 1 | 0.33 | 10.0741 | 0.6306 | 2.603 | -5.1823 | 65.311 | 94.1791 | -5.202 | 0.8124 | 0.611 | 0.1455 | 0.9063 | 0.7091 | 0.6709 | structures/63_SAMT_II2608242113216051134098a_complex.pdb |
63_SAMT_II260824211321605133442a | 183 | 1 | 7-azaindole | CCc1cc(Oc2cc3c(-c4ccc5c(c4)C4(CC4)CNC5=O)ccnc3[nH]2)ccn1 | CCc1cc(Oc2cc3c(-c4ccc5c(c4)C4(CC4)CNC5=O)ccnc3[nH]2)ccn1 | -12.7 | 0.4097 | 76.9 | 3.5548 | 410.477 | 4.7546 | 79.9 | 0.5086 | 2 | 4 | 4 | 31 | 4 | 0.24 | 0 | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(Oc5ccncc5)cc34)ccc21 | 7 | ARG95;PHE175;ILE191;PHE203;LEU245;LEU246;TYR249 | 9 | 2 | 5 | 1 | 1 | 0 | 1 | 1 | 1 | 1.19 | 1 | 1 | 1 | 17.3223 | 17.8917 | 3.1197 | -5.276 | 66.8233 | 97.7984 | -4.9996 | 0.8405 | 0.8196 | 0.1044 | 0.9548 | 0.6512 | 0.686 | structures/63_SAMT_II260824211321605133442a_complex.pdb |
63_SAMT_II260824211321605148687a | 184 | 1 | 7-azaindole | Cc1nc(Oc2cc3c(-c4ccc5c(c4)C4(CC4)CNC5=O)ccnc3[nH]2)ncc1F | Cc1nc(Oc2cc3c(-c4ccc5c(c4)C4(CC4)CNC5=O)ccnc3[nH]2)ncc1F | -12.7 | 0.4097 | 79.6 | 3.733 | 415.428 | 4.0347 | 92.79 | 0.527 | 2 | 5 | 3 | 31 | 4 | 0.2174 | 0 | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(Oc5ncccn5)cc34)ccc21 | 5 | ARG95;ILE191;PHE203;LEU246;TYR249 | 8 | 3 | 3 | 1 | 1 | 0 | 1 | 1 | 1 | 0.74 | 1 | 1 | 1 | 14.8525 | 10.5038 | 2.9434 | -5.2579 | 60.2006 | 96.4502 | -4.9185 | 0.7965 | 0.7844 | 0.0457 | 0.9824 | 0.7426 | 0.7467 | structures/63_SAMT_II260824211321605148687a_complex.pdb |
63_SAMT_II260824211321605164964a | 185 | 1 | 7-azaindole | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(Cc5cccc6occc56)cc34)ccc21 | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(Cc5cccc6occc56)cc34)ccc21 | -12.7 | 0.3969 | 71.9 | 3.4579 | 419.484 | 5.3419 | 70.92 | 0.4146 | 2 | 3 | 3 | 32 | 5 | 0.1852 | 0 | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(Cc5cccc6occc56)cc34)ccc21 | 6 | ARG95;ILE191;PHE203;LEU245;LEU246;TYR249 | 8 | 2 | 4 | 1 | 1 | 0 | 1 | 1 | 1 | 1.37 | 1 | 1 | 1 | 16.2317 | 7.6813 | 3.6136 | -5.763 | 91.3717 | 101.0382 | -5.0061 | 0.9214 | 0.9441 | 0.5724 | 0.8765 | 0.6948 | 0.796 | structures/63_SAMT_II260824211321605164964a_complex.pdb |
63_SAMT_II260824211321605175488a | 186 | 1 | 7-azaindole | O=C(CNc1cc2c(-c3ccc4c(c3)C3(CC3)CNC4=O)ccnc2[nH]1)c1ccco1 | O=C(CNc1cc2c(-c3ccc4c(c3)C3(CC3)CNC4=O)ccnc2[nH]1)c1ccco1 | -12.7 | 0.4097 | 79.1 | 3.5766 | 412.449 | 3.8927 | 100.02 | 0.4319 | 3 | 5 | 5 | 31 | 4 | 0.2083 | 0 | O=C(CNc1cc2c(-c3ccc4c(c3)C3(CC3)CNC4=O)ccnc2[nH]1)c1ccco1 | 8 | ARG95;ILE96;PHE175;PRO177;ILE191;PHE203;LEU246;TYR249 | 9 | 1 | 6 | 1 | 1 | 0 | 1 | 1 | 1 | 0.66 | 1 | 1 | 1 | 13.8415 | 10.4027 | 2.493 | -5.1569 | 68.0581 | 95.5374 | -5.2744 | 0.8993 | 0.8365 | 0.3853 | 0.9316 | 0.7889 | 0.7405 | structures/63_SAMT_II260824211321605175488a_complex.pdb |
63_SAMT_II260824211321605184632a | 187 | 1 | 7-azaindole | COc1cccc(F)c1Oc1cc2c(-c3ccc4c(c3)C3(CC3)CNC4=O)ccnc2[nH]1 | COc1cccc(F)c1Oc1cc2c(-c3ccc4c(c3)C3(CC3)CNC4=O)ccnc2[nH]1 | -12.7 | 0.3969 | 73 | 3.4756 | 429.451 | 4.9449 | 76.24 | 0.4816 | 2 | 4 | 4 | 32 | 4 | 0.2 | 0 | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(Oc5ccccc5)cc34)ccc21 | 5 | ARG95;ILE191;PHE203;LEU246;TYR249 | 6 | 1 | 3 | 1 | 1 | 0 | 1 | 1 | 1 | 1.1 | 1 | 1 | 1 | 21.1585 | 16.4499 | 3.4977 | -5.8317 | 74.6084 | 99.6076 | -4.7444 | 0.8584 | 0.8174 | 0.1777 | 0.9384 | 0.668 | 0.7505 | structures/63_SAMT_II260824211321605184632a_complex.pdb |
63_SAMT_II260824211321605195517a | 188 | 1 | 7-azaindole | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(Cc5nnc(C6CCOC6)o5)cc34)ccc21 | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(Cc5nnc([C@@H]6CCOC6)o5)cc34)ccc21 | -12.7 | 0.3848 | 67.5 | 4.1649 | 441.491 | 3.4826 | 105.93 | 0.5023 | 2 | 6 | 4 | 33 | 4 | 0.36 | 0 | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(Cc5nnc(C6CCOC6)o5)cc34)ccc21 | 5 | ARG95;ILE191;PHE203;LEU246;TYR249 | 6 | 1 | 3 | 1 | 1 | 0 | 1 | 1 | 1 | 1.27 | 1 | 1 | 1 | 5.1251 | -5.2035 | 2.0268 | -4.6162 | 42.7678 | 89.9294 | -5.3517 | 0.6392 | 0.6764 | 0.0304 | 0.929 | 0.6896 | 0.7572 | structures/63_SAMT_II260824211321605195517a_complex.pdb |
63_SAMT_II260824211321605197826a | 189 | 1 | 7-azaindole | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(Cc5n[nH]c(-c6cccs6)n5)cc34)ccc21 | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(Cc5n[nH]c(-c6cccs6)n5)cc34)ccc21 | -12.7 | 0.3848 | 67.8 | 3.7106 | 452.543 | 4.4423 | 99.35 | 0.3753 | 3 | 5 | 4 | 33 | 5 | 0.2 | 0 | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(Cc5n[nH]c(-c6cccs6)n5)cc34)ccc21 | 5 | ARG95;ILE191;PHE203;LEU246;TYR249 | 7 | 2 | 3 | 1 | 1 | 0 | 1 | 1 | 1 | 1.18 | 1 | 1 | 1 | 17.0104 | 6.8379 | 2.5374 | -5.1561 | 59.3994 | 96.9856 | -5.5445 | 0.9089 | 0.9634 | 0.3659 | 0.9383 | 0.6051 | 0.579 | structures/63_SAMT_II260824211321605197826a_complex.pdb |
63_SAMT_II260824211321605101073a | 190 | 1 | 7-azaindole | Cc1csc(S(=O)(=O)Nc2cc3c(-c4ccc5c(c4)C4(CC4)CNC5=O)ccnc3[nH]2)c1 | Cc1csc(S(=O)(=O)Nc2cc3c(-c4ccc5c(c4)C4(CC4)CNC5=O)ccnc3[nH]2)c1 | -12.6 | 0.3937 | 78.9 | 3.6574 | 464.572 | 4.1756 | 103.95 | 0.4215 | 3 | 5 | 4 | 32 | 4 | 0.2174 | 0 | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(NS(=O)(=O)c5cccs5)cc34)ccc21 | 5 | PHE178;ILE191;PHE203;LEU246;TYR249 | 7 | 2 | 4 | 1 | 0 | 0 | 1 | 1 | 0 | 0.73 | 1 | 1 | 1 | 19.6607 | 9.4928 | 1.7877 | -5.0244 | 88.7039 | 98.5302 | -5.5636 | 0.8787 | 0.9713 | 0.5093 | 0.9448 | 0.424 | 0.5367 | structures/63_SAMT_II260824211321605101073a_complex.pdb |
63_SAMT_II260824211321605102101a | 191 | 1 | 7-azaindole | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(CCC5Cc6ccccc6C5)cc34)ccc21 | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(CCC5Cc6ccccc6C5)cc34)ccc21 | -12.6 | 0.3818 | 58.8 | 3.426 | 433.555 | 5.3525 | 57.78 | 0.4556 | 2 | 2 | 4 | 33 | 4 | 0.3103 | 0 | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(CCC5Cc6ccccc6C5)cc34)ccc21 | 6 | ILE191;VAL192;ASP202;PHE203;LEU246;TYR249 | 7 | 3 | 4 | 0 | 0 | 0 | 1 | 0 | 0 | 4.95 | 1 | 1 | 0.22 | 31.2592 | 15.2023 | 3.8223 | -5.6348 | 66.1658 | 101.9588 | -5.1448 | 0.9524 | 0.951 | 0.7274 | 0.7975 | 0.7043 | 0.897 | structures/63_SAMT_II260824211321605102101a_complex.pdb |
63_SAMT_II260824211321605103564a | 192 | 1 | 7-azaindole | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(NCc5cnc6ccnn6c5)cc34)ccc21 | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(NCc5cnc6ccnn6c5)cc34)ccc21 | -12.6 | 0.3818 | 69.5 | 3.7144 | 435.491 | 3.6597 | 100 | 0.4001 | 3 | 5 | 4 | 33 | 5 | 0.2 | 0 | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(NCc5cnc6ccnn6c5)cc34)ccc21 | 7 | ARG95;PHE175;ILE191;ASP202;PHE203;LEU246;TYR249 | 9 | 3 | 4 | 1 | 1 | 0 | 1 | 1 | 1 | 1.16 | 1 | 1 | 1 | 16.7609 | 6.1124 | 2.4188 | -4.7234 | 81.3468 | 91.2182 | -5.6576 | 0.8249 | 0.8135 | 0.0978 | 0.9799 | 0.5047 | 0.5253 | structures/63_SAMT_II260824211321605103564a_complex.pdb |
63_SAMT_II260824211321605127628a | 193 | 1 | 7-azaindole | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(Cc5ccc6c(n5)OCCN6)cc34)ccc21 | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(Cc5ccc6c(n5)OCCN6)cc34)ccc21 | -12.6 | 0.3818 | 70.1 | 3.8215 | 437.503 | 3.795 | 91.93 | 0.4536 | 3 | 5 | 3 | 33 | 4 | 0.2692 | 0 | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(Cc5ccc6c(n5)OCCN6)cc34)ccc21 | 7 | ARG95;ILE191;ASP202;PHE203;LEU245;LEU246;TYR249 | 9 | 3 | 4 | 1 | 1 | 0 | 1 | 1 | 1 | 1.23 | 1 | 1 | 1 | 17.772 | 12.2911 | 2.7572 | -5.1284 | 56.1866 | 95.786 | -5.2728 | 0.8684 | 0.9269 | 0.193 | 0.9156 | 0.5542 | 0.7418 | structures/63_SAMT_II260824211321605127628a_complex.pdb |
63_SAMT_II260824211321605155978b | 194 | 1 | 7-azaindole | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(Cc5noc(-c6ccco6)n5)cc34)ccc21 | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(Cc5noc(-c6ccco6)n5)cc34)ccc21 | -12.6 | 0.3818 | 67.3 | 3.6077 | 437.459 | 4.2387 | 109.84 | 0.4352 | 2 | 6 | 4 | 33 | 5 | 0.2 | 0 | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(Cc5noc(-c6ccco6)n5)cc34)ccc21 | 5 | ARG95;ILE191;PHE203;LEU246;TYR249 | 6 | 1 | 3 | 1 | 1 | 0 | 1 | 1 | 1 | 1.25 | 1 | 1 | 0.89 | 18.6666 | 8.9122 | 3.0248 | -5.5412 | 53.7315 | 99.5325 | -5.1103 | 0.8699 | 0.9595 | 0.2078 | 0.964 | 0.7058 | 0.7545 | structures/63_SAMT_II260824211321605155978b_complex.pdb |
63_SAMT_II260824211321605159456b | 195 | 1 | 7-azaindole | Cc1n[nH]c(Nc2cc3c(-c4ccc5c(c4)C4(CC4)CNC5=O)ccnc3[nH]2)n1 | Cc1n[nH]c(Nc2cc3c(-c4ccc5c(c4)C4(CC4)CNC5=O)ccnc3[nH]2)n1 | -12.6 | 0.4345 | 74.1 | 3.8433 | 385.431 | 3.175 | 111.38 | 0.4328 | 4 | 5 | 3 | 29 | 4 | 0.2381 | 0 | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c(Nc5ncn[nH]5)cc34)ccc21 | 7 | ARG95;ILE191;PHE203;SER244;LEU245;LEU246;TYR249 | 9 | 4 | 4 | 1 | 0 | 0 | 1 | 1 | 0 | 0.97 | 1 | 1 | 1 | -2.0605 | -10.0277 | 1.4656 | -4.7067 | 72.702 | 88.445 | -5.8301 | 0.7259 | 0.5122 | 0.0941 | 0.9443 | 0.7206 | 0.384 | structures/63_SAMT_II260824211321605159456b_complex.pdb |
63_SAMT_II260824211321605189351a | 196 | 1 | 7-azaindole | CC(=O)N1CCCC([NH2+]c2cc3c(-c4ccc5c(c4)C4(CC4)CNC5=O)ccnc3[nH]2)C1 | CC(=O)N1CCC[C@H]([NH2+]c2cc3c(-c4ccc5c(c4)C4(CC4)CNC5=O)ccnc3[nH]2)C1 | -12.6 | 0.3937 | 74.2 | 4.5212 | 430.532 | 2.2107 | 94.7 | 0.5946 | 3 | 3 | 3 | 32 | 3 | 0.4 | 1 | O=C1NCC2(CC2)c2cc(-c3ccnc4[nH]c([NH2+]C5CCCNC5)cc34)ccc21 | 6 | ARG95;ILE191;PHE203;LEU245;LEU246;TYR249 | 9 | 3 | 4 | 1 | 1 | 0 | 1 | 1 | 1 | 1.04 | 1 | 1 | 1 | 8.0689 | -7.873 | 0.6735 | -3.656 | 43.5988 | 68.5338 | -5.8516 | 0.8292 | 0.4388 | 0.1275 | 0.1361 | 0.6556 | 0.3032 | structures/63_SAMT_II260824211321605189351a_complex.pdb |
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