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
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
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
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
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
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
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
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
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
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
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
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
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
68_RPIA_II260830000115580713299a,-8.0,0.39,CC[NH2+]C1CCC(Cc2ccc3cc(C)c(N4CCNC4=O)c(C)c3c2)CC1,380.56,3.67,48.95,2,1,5,28,4,2,0.542,0.817,0,5.44,6.1,12.73,O=C1NCCN1c1ccc2ccc(CC3CCCCC3)cc2c1,THR180; LYS183; ILE184; ASN272; LYS276; VAL282; ASP283; LEU286; PHE287; ILE288; MET290,structures/68_RPIA_II260830000115580713299a_complex.pdb
68_RPIA_II2608300001155807133014a,-8.0,0.377,Cc1cc2ccc(-c3ccc(C[NH+](C)C)nc3C)cc2c(C)c1N1CCNC1=O,389.52,3.0,49.67,2,2,4,29,4,3,0.333,0.721,0,5.55,4.82,12.29,O=C1NCCN1c1ccc2ccc(-c3cccnc3)cc2c1,THR180; LYS183; ILE184; GLY187; ASN272; LYS276; VAL282; ASP283; LEU286; PHE287; ILE288; MET290,structures/68_RPIA_II2608300001155807133014a_complex.pdb
68_RPIA_II2608300001155807137755a,-8.0,0.404,Cc1cc2ccc(CCCC3(C)CC3CO)cc2c(C)c1N1CCNC1=O,366.51,4.33,52.57,2,2,6,27,4,2,0.522,0.8,0,5.39,6.5,12.39,O=C1NCCN1c1ccc2ccc(CCCC3CC3)cc2c1,THR180; LYS183; ILE184; GLY187; ASN272; LYS276; ASP283; LEU286; PHE287; ILE288; MET290,structures/68_RPIA_II2608300001155807137755a_complex.pdb
68_RPIA_II260830000115580738965a,-8.0,0.377,Cc1cc2ccc(OCc3ccc4[nH]nnc4c3)cc2c(C)c1N1CCNC1=O,387.44,3.84,83.14,2,4,4,29,5,4,0.227,0.557,0,5.43,5.68,12.65,O=C1NCCN1c1ccc2ccc(OCc3ccc4[nH]nnc4c3)cc2c1,THR180; LYS183; ILE184; ASN272; LYS276; VAL282; ASP283; LEU286; PHE287; ILE288; MET290,structures/68_RPIA_II260830000115580738965a_complex.pdb
68_RPIA_II260830000115580745135a,-8.0,0.42,CCCC#CCCCc1ccc2cc(C)c(N3CCNC3=O)c(C)c2c1,348.49,5.11,32.34,1,1,5,26,3,2,0.435,0.591,1,5.34,6.2,12.66,O=C1NCCN1c1ccc2ccccc2c1,THR180; LYS183; ILE184; ASN272; LYS276; ASP283; LEU286; PHE287; ILE288; MET290,structures/68_RPIA_II260830000115580745135a_complex.pdb
68_RPIA_II260830000115580749275a,-8.0,0.39,Cc1cc2ccc(C(=O)NC3CCC([NH3+])CC3)cc2c(C)c1N1CCNC1=O,381.5,2.27,89.08,3,2,3,28,4,2,0.455,0.761,0,5.69,7.25,12.34,O=C(NC1CCCCC1)c1ccc2ccc(N3CCNC3=O)cc2c1,THR180; LYS183; ILE184; GLY187; ASN272; LYS276; VAL282; ASP283; LEU286; PHE287; ILE288; MET290,structures/68_RPIA_II260830000115580749275a_complex.pdb
68_RPIA_II260830000115580751159a,-8.0,0.39,Cc1cc2ccc(CCc3cccc(=O)n3[O-])cc2c(C)c1N1CCNC1=O,376.44,3.28,77.4,1,3,4,28,4,3,0.273,0.759,0,5.38,5.31,12.48,O=C1NCCN1c1ccc2ccc(CCc3cccc(=O)[nH]3)cc2c1,LYS183; ILE184; ASN272; LYS276; VAL282; ASP283; LEU286; PHE287; ILE288; MET290,structures/68_RPIA_II260830000115580751159a_complex.pdb
68_RPIA_II260830000115580760285a,-8.0,0.39,Cc1cc2ccc(CCCCC3(C)OCCO3)cc2c(C)c1N1CCNC1=O,382.5,4.46,50.8,1,3,6,28,4,2,0.522,0.751,0,5.52,6.79,12.42,O=C1NCCN1c1ccc2ccc(CCCCC3OCCO3)cc2c1,THR180; LYS183; ILE184; GLY187; ASN272; LYS276; VAL282; ASP283; LEU286; PHE287; ILE288; MET290,structures/68_RPIA_II260830000115580760285a_complex.pdb
68_RPIA_II260830000115580776658a,-8.0,0.377,Cc1cc(CCCc2ccc3cc(C)c(N4CCNC4=O)c(C)c3c2)ccc1F,390.5,5.61,32.34,1,1,5,29,4,3,0.32,0.603,1,5.37,6.63,12.38,O=C1NCCN1c1ccc2ccc(CCCc3ccccc3)cc2c1,THR180; LYS183; ILE184; GLY187; ASN253; ASN272; LYS276; VAL282; ASP283; LEU286; PHE287; ILE288; MET290,structures/68_RPIA_II260830000115580776658a_complex.pdb