| design_id,rank,smiles,pose_smiles,stereo_check,vina_score,ligand_efficiency,mw,clogp,tpsa,qed,hbd,hba,rotatable_bonds,heavy_atoms,rings,aromatic_rings,fsp3,formal_charge,murcko_scaffold,chemotype_cluster,n_contact_residues,contact_residues,val36_contact,min_dist_protein_ang,min_dist_ap1497_ang,steric_clash,ecfp4_similarity_to_ap1497,pose_file | |
| 76_1BL4_II260905080646011950355a,1,CCc1csc(C([NH2+]c2nc3cccc(Cc4c(CO)ccc(F)c4F)n3n2)C(N)=O)n1,CCc1csc([C@@H]([NH2+]c2nc3cccc(Cc4c(CO)ccc(F)c4F)n3n2)C(N)=O)n1,match,-12.3,0.384,459.5,1.53,123.01,0.369,3,6,8,32,4,4,0.238,1,c1ccc(Cc2cccc3nc([NH2+]Cc4nccs4)nn23)cc1,,13,TYR26;GLY28;VAL36;ASP37;GLN53;GLU54;VAL55;ILE56;TRP59;TYR82;ILE90;ILE91;PHE99,True,2.94,16.23,False,0.131,structures/76_1BL4_II260905080646011950355a_complex.pdb | |
| 76_1BL4_II260905080646011911214a,2,OCc1ccc(F)c(F)c1Cc1cccc2nc(NCC3CCC[NH+](CC4CO4)C3)nn12,OCc1ccc(F)c(F)c1Cc1cccc2nc(NC[C@@H]3CCC[NH+](C[C@@H]4CO4)C3)nn12,match,-12.1,0.378,444.51,1.2,79.42,0.455,3,5,8,32,5,3,0.478,1,c1ccc(Cc2cccc3nc(NCC4CCC[NH+](CC5CO5)C4)nn23)cc1,,12,TYR26;GLY28;VAL36;PHE46;GLU54;VAL55;ILE56;TRP59;TYR82;ILE90;ILE91;PHE99,True,2.91,18.72,False,0.111,structures/76_1BL4_II260905080646011911214a_complex.pdb | |
| 76_1BL4_II260905080646011970670a,3,CCCC([NH2+]c1nc2cccc(Cc3c(CO)ccc(F)c3F)n2n1)c1cncc(C)c1,CCC[C@H]([NH2+]c1nc2cccc(Cc3c(CO)ccc(F)c3F)n2n1)c1cncc(C)c1,match,-12.1,0.378,438.5,3.53,79.92,0.441,2,4,8,32,4,4,0.292,1,c1ccc(Cc2cccc3nc([NH2+]Cc4cccnc4)nn23)cc1,5,13,TYR26;GLY28;VAL36;ASP37;GLN53;GLU54;VAL55;ILE56;TRP59;ALA81;TYR82;ILE90;PHE99,True,2.9,17.34,False,0.142,structures/76_1BL4_II260905080646011970670a_complex.pdb | |
| 76_1BL4_II260905080646011918932a,4,NC(=[NH2+])c1ccc(CNc2nc3cccc(Cc4c(CO)ccc(F)c4F)n3n2)c(Cl)c1,NC(=[NH2+])c1ccc(CNc2nc3cccc(Cc4c(CO)ccc(F)c4F)n3n2)c(Cl)c1,match,-12.0,0.375,457.89,1.82,114.06,0.25,4,4,7,32,4,4,0.136,1,c1ccc(CNc2nc3cccc(Cc4ccccc4)n3n2)cc1,2,13,TYR26;GLY28;VAL36;PHE46;GLN53;GLU54;VAL55;ILE56;TRP59;TYR82;ILE90;ILE91;PHE99,True,2.94,18.76,False,0.09,structures/76_1BL4_II260905080646011918932a_complex.pdb | |
| 76_1BL4_II260905080646011955761a,5,OCc1ccc(F)c(F)c1Cc1cccc2nc(NCc3cc(Br)c(Br)c(Br)c3)nn12,OCc1ccc(F)c(F)c1Cc1cccc2nc(NCc3cc(Br)c(Br)c(Br)c3)nn12,match,-12.0,0.387,617.09,5.99,62.45,0.261,2,4,6,31,4,4,0.143,0,c1ccc(CNc2nc3cccc(Cc4ccccc4)n3n2)cc1,2,13,TYR26;VAL36;PHE46;GLN53;GLU54;VAL55;ILE56;TRP59;ALA81;TYR82;ILE90;ILE91;PHE99,True,3.0,16.69,False,0.104,structures/76_1BL4_II260905080646011955761a_complex.pdb | |
| 76_1BL4_II260905084156279057516a,6,CN1CC(CNc2nc3cccc(-c4ccnn4CC(C)(C)O)n3n2)c2ccccc21,CN1C[C@@H](CNc2nc3cccc(-c4ccnn4CC(C)(C)O)n3n2)c2ccccc21,match,-12.0,0.387,417.52,3.01,83.51,0.502,2,6,6,31,5,4,0.348,0,c1ccc2c(c1)NCC2CNc1nc2cccc(-c3ccn[nH]3)n2n1,,14,TYR26;VAL36;ASP37;PHE46;GLN53;GLU54;VAL55;ILE56;TRP59;ALA81;TYR82;ILE90;ILE91;PHE99,True,3.15,17.3,False,0.119,structures/76_1BL4_II260905084156279057516a_complex.pdb | |
| 76_1BL4_II260905080646011949999a,7,CC(=O)c1ccc(Cl)cc1CNc1nc2cccc(Cc3c(CO)ccc(F)c3F)n2n1,CC(=O)c1ccc(Cl)cc1CNc1nc2cccc(Cc3c(CO)ccc(F)c3F)n2n1,match,-11.9,0.372,456.88,4.56,79.52,0.398,2,5,7,32,4,4,0.174,0,c1ccc(CNc2nc3cccc(Cc4ccccc4)n3n2)cc1,2,11,TYR26;GLY28;VAL36;PHE46;VAL55;ILE56;TRP59;TYR82;ILE90;ILE91;PHE99,True,2.93,19.24,False,0.108,structures/76_1BL4_II260905080646011949999a_complex.pdb | |
| 76_1BL4_II260905080646011908971a,8,Cc1nc(Nc2nc3cccc(Cc4c(CO)ccc(F)c4F)n3n2)ncc1C(F)(F)F,Cc1nc(Nc2nc3cccc(Cc4c(CO)ccc(F)c4F)n3n2)ncc1C(F)(F)F,match,-11.8,0.369,450.37,3.95,88.23,0.448,2,6,5,32,4,4,0.2,0,c1ccc(Cc2cccc3nc(Nc4ncccn4)nn23)cc1,,13,TYR26;GLY28;VAL36;ASP37;PHE46;GLN53;GLU54;VAL55;ILE56;TRP59;TYR82;ILE90;PHE99,True,2.93,17.15,False,0.091,structures/76_1BL4_II260905080646011908971a_complex.pdb | |
| 76_1BL4_II260905080646011911135a,9,C=CCC([NH2+]c1nc2cccc(Cc3c(CO)ccc(F)c3F)n2n1)c1cccs1,C=CC[C@@H]([NH2+]c1nc2cccc(Cc3c(CO)ccc(F)c3F)n2n1)c1cccs1,match,-11.8,0.393,427.5,3.66,67.03,0.422,2,4,8,30,4,4,0.182,1,c1ccc(Cc2cccc3nc([NH2+]Cc4cccs4)nn23)cc1,5,12,TYR26;GLY28;VAL36;PHE46;GLU54;VAL55;ILE56;TRP59;TYR82;ILE90;ILE91;PHE99,True,3.04,20.33,False,0.107,structures/76_1BL4_II260905080646011911135a_complex.pdb | |
| 76_1BL4_II260905080646011913110a,10,Nc1cccc2oc(CNc3nc4cccc(Cc5c(CO)ccc(F)c5F)n4n3)nc12,Nc1cccc2oc(CNc3nc4cccc(Cc5c(CO)ccc(F)c5F)n4n3)nc12,match,-11.8,0.369,436.42,3.43,114.5,0.349,3,7,6,32,5,5,0.136,0,c1ccc(Cc2cccc3nc(NCc4nc5ccccc5o4)nn23)cc1,2,13,TYR26;GLY28;VAL36;PHE46;GLU54;VAL55;ILE56;ARG57;TRP59;TYR82;ILE90;ILE91;PHE99,True,3.0,16.02,False,0.073,structures/76_1BL4_II260905080646011913110a_complex.pdb | |
| 76_1BL4_II260905080646011966126a,11,[O-]c1c(I)ccc(CNc2nc3cccc(Cc4c(CO)ccc(F)c4F)n3n2)c1I,[O-]c1c(I)ccc(CNc2nc3cccc(Cc4c(CO)ccc(F)c4F)n3n2)c1I,match,-11.8,0.381,647.18,3.99,85.51,0.31,2,5,6,31,4,4,0.143,-1,c1ccc(CNc2nc3cccc(Cc4ccccc4)n3n2)cc1,2,12,TYR26;VAL36;PHE46;GLN53;GLU54;VAL55;ILE56;TRP59;TYR82;ILE90;ILE91;PHE99,True,3.0,19.28,False,0.075,structures/76_1BL4_II260905080646011966126a_complex.pdb | |
| 76_1BL4_II260905080646011910839a,12,CC(C)c1cncc(Nc2nc3cccc(Cc4c(CO)ccc(F)c4F)n3n2)c1,CC(C)c1cncc(Nc2nc3cccc(Cc4c(CO)ccc(F)c4F)n3n2)c1,match,-11.6,0.387,409.44,4.35,75.34,0.495,2,5,6,30,4,4,0.227,0,c1ccc(Cc2cccc3nc(Nc4cccnc4)nn23)cc1,,12,TYR26;GLY28;VAL36;ASP37;PHE46;GLU54;VAL55;ILE56;TRP59;TYR82;ILE90;PHE99,True,2.85,17.68,False,0.109,structures/76_1BL4_II260905080646011910839a_complex.pdb | |
| 76_1BL4_II260905080646011922866a,13,C[NH2+]C(CNc1nc2cccc(Cc3c(CO)ccc(F)c3F)n2n1)C(C)(C)C,C[NH2+][C@@H](CNc1nc2cccc(Cc3c(CO)ccc(F)c3F)n2n1)C(C)(C)C,match,-11.6,0.4,404.49,2.11,79.06,0.564,3,4,7,29,3,3,0.429,1,c1ccc(Cc2cccc3ncnn23)cc1,2,12,TYR26;GLY28;VAL36;PHE46;GLU54;VAL55;ILE56;TRP59;TYR82;ILE90;ILE91;PHE99,True,2.92,19.15,False,0.093,structures/76_1BL4_II260905080646011922866a_complex.pdb | |
| 76_1BL4_II260905080646011933286a,14,COc1ccc(CNc2nc3cccc(Cc4c(CO)ccc(F)c4F)n3n2)c([O-])c1[O-],COc1ccc(CNc2nc3cccc(Cc4c(CO)ccc(F)c4F)n3n2)c([O-])c1[O-],match,-11.6,0.362,440.41,1.86,117.8,0.45,2,7,7,32,4,4,0.182,-2,c1ccc(CNc2nc3cccc(Cc4ccccc4)n3n2)cc1,2,12,TYR26;VAL36;PHE46;GLN53;GLU54;VAL55;ILE56;TRP59;ALA81;TYR82;ILE90;PHE99,True,2.98,17.45,False,0.139,structures/76_1BL4_II260905080646011933286a_complex.pdb | |
| 76_1BL4_II260905080646011966435a,15,O=C([O-])CSc1ncnc(Nc2nc3cccc(Cc4c(CO)ccc(F)c4F)n3n2)n1,O=C([O-])CSc1ncnc(Nc2nc3cccc(Cc4c(CO)ccc(F)c4F)n3n2)n1,match,-11.6,0.362,458.43,0.86,141.25,0.365,2,10,8,32,4,4,0.158,-1,c1ccc(Cc2cccc3nc(Nc4ncncn4)nn23)cc1,,13,TYR26;GLY28;VAL36;PHE46;GLU54;VAL55;ILE56;TRP59;ALA81;TYR82;ILE90;ILE91;PHE99,True,2.9,16.23,False,0.097,structures/76_1BL4_II260905080646011966435a_complex.pdb | |
| 76_1BL4_II260905081546953268259a,16,Cc1cccc(C([NH2+]c2nc3cccc(Cc4ncccc4C(C)O)n3n2)C2CC2)n1,Cc1cccc([C@@H]([NH2+]c2nc3cccc(Cc4ncccc4[C@@H](C)O)n3n2)C2CC2)n1,match,-11.6,0.374,415.52,2.82,92.81,0.484,2,5,7,31,5,4,0.333,1,c1ccc(Cc2cccc3nc([NH2+]C(c4ccccn4)C4CC4)nn23)nc1,,12,TYR26;VAL36;PHE46;GLU54;VAL55;ILE56;TRP59;ALA81;TYR82;ILE90;ILE91;PHE99,True,2.97,18.38,False,0.147,structures/76_1BL4_II260905081546953268259a_complex.pdb | |
| 76_1BL4_II260905084156279071119a,17,Cc1cc(C)n(C(C)CCNc2nc3cccc(-c4ccnn4CC(C)(C)O)n3n2)n1,Cc1cc(C)n([C@@H](C)CCNc2nc3cccc(-c4ccnn4CC(C)(C)O)n3n2)n1,match,-11.6,0.374,422.54,3.24,98.09,0.452,2,6,8,31,4,4,0.455,0,c1cc(-c2ccn[nH]2)n2nc(NCCCn3cccn3)nc2c1,,12,TYR26;VAL36;ASP37;PHE46;VAL55;ILE56;ARG57;TRP59;TYR82;ILE90;ILE91;PHE99,True,3.07,17.2,False,0.119,structures/76_1BL4_II260905084156279071119a_complex.pdb | |
| 76_1BL4_II260905082741174609831a,18,CC(C)[NH2+]C(c1ccccc1)C(O)c1cnn2cccc(Cc3ccnc4ccsc34)c12,CC(C)[NH2+][C@H](c1ccccc1)[C@H](O)c1cnn2cccc(Cc3ccnc4ccsc34)c12,match,-11.4,0.356,443.6,4.28,67.03,0.395,2,4,7,32,5,5,0.231,1,c1ccc(CCc2cnn3cccc(Cc4ccnc5ccsc45)c23)cc1,1,10,TYR26;VAL36;ASP37;PHE46;VAL55;ILE56;TRP59;TYR82;HIS87;ILE90,True,2.83,20.95,False,0.147,structures/76_1BL4_II260905082741174609831a_complex.pdb | |
| 76_1BL4_II260905080646011923296a,19,COc1cc(C)cc(C(=O)Nc2nc3cccc(Cc4c(CO)ccc(F)c4F)n3n2)c1,COc1cc(C)cc(C(=O)Nc2nc3cccc(Cc4c(CO)ccc(F)c4F)n3n2)c1,match,-11.3,0.353,438.43,3.66,88.75,0.48,2,5,6,32,4,4,0.174,0,O=C(Nc1nc2cccc(Cc3ccccc3)n2n1)c1ccccc1,,13,TYR26;GLY28;VAL36;PHE46;GLU54;VAL55;ILE56;TRP59;TYR82;HIS87;ILE90;ILE91;PHE99,True,2.57,19.97,False,0.144,structures/76_1BL4_II260905080646011923296a_complex.pdb | |
| 76_1BL4_II260905080646011962725a,20,Nc1ncc(C2(CNc3nc4cccc(Cc5c(CO)ccc(F)c5F)n4n3)CC2)cn1,Nc1ncc(C2(CNc3nc4cccc(Cc5c(CO)ccc(F)c5F)n4n3)CC2)cn1,match,-11.3,0.353,437.45,2.61,114.25,0.407,3,7,7,32,5,4,0.273,0,c1ccc(Cc2cccc3nc(NCC4(c5cncnc5)CC4)nn23)cc1,,13,TYR26;GLY28;VAL36;PHE46;GLN53;GLU54;VAL55;ILE56;TRP59;TYR82;ILE90;ILE91;PHE99,True,2.99,20.9,False,0.089,structures/76_1BL4_II260905080646011962725a_complex.pdb | |
| 76_1BL4_II260905080646011973441a,21,Cn1cccc1CNc1nc2cccc(Cc3c(CO)ccc(F)c3F)n2n1,Cn1cccc1CNc1nc2cccc(Cc3c(CO)ccc(F)c3F)n2n1,match,-11.3,0.404,383.4,3.04,67.38,0.537,2,4,6,28,4,4,0.2,0,c1ccc(Cc2cccc3nc(NCc4ccc[nH]4)nn23)cc1,2,12,TYR26;GLY28;VAL36;PHE46;GLU54;VAL55;ILE56;TRP59;TYR82;ILE90;ILE91;PHE99,True,3.02,19.05,False,0.087,structures/76_1BL4_II260905080646011973441a_complex.pdb | |
| 76_1BL4_II260905084156279034372a,22,C[NH+](C)CC1(C)CCC([NH2+]c2nc3cccc(-c4ccnn4CC(C)(C)O)n3n2)C1=O,C[NH+](C)C[C@]1(C)CC[C@@H]([NH2+]c2nc3cccc(-c4ccnn4CC(C)(C)O)n3n2)C1=O,match,-11.3,0.365,427.55,-0.56,106.36,0.469,3,5,7,31,4,3,0.545,2,O=C1CCCC1[NH2+]c1nc2cccc(-c3ccn[nH]3)n2n1,,13,TYR26;VAL36;ASP37;PHE46;GLU54;VAL55;ILE56;ARG57;TRP59;TYR82;ILE90;ILE91;PHE99,True,3.04,16.71,False,0.124,structures/76_1BL4_II260905084156279034372a_complex.pdb | |
| 76_1BL4_II260905080646011914593a,23,[NH3+]C(CNc1nc2cccc(Cc3c(CO)ccc(F)c3F)n2n1)Cc1cscn1,[NH3+][C@H](CNc1nc2cccc(Cc3c(CO)ccc(F)c3F)n2n1)Cc1cscn1,match,-11.2,0.373,431.49,1.81,102.98,0.395,3,6,8,30,4,4,0.25,1,c1ccc(Cc2cccc3nc(NCCCc4cscn4)nn23)cc1,,10,TYR26;VAL36;PHE46;VAL55;ILE56;TRP59;TYR82;ILE90;ILE91;PHE99,True,3.03,17.79,False,0.089,structures/76_1BL4_II260905080646011914593a_complex.pdb | |
| 76_1BL4_II260905080646011959313a,24,CCCc1c(Nc2nc3cccc(Cc4c(CO)ccc(F)c4F)n3n2)cnn(C)c1=O,CCCc1c(Nc2nc3cccc(Cc4c(CO)ccc(F)c4F)n3n2)cnn(C)c1=O,match,-11.2,0.35,440.45,2.88,97.34,0.459,2,6,7,32,4,4,0.273,0,O=c1cc(Nc2nc3cccc(Cc4ccccc4)n3n2)cn[nH]1,,11,TYR26;GLY28;VAL36;PHE46;VAL55;ILE56;TRP59;TYR82;ILE90;ILE91;PHE99,True,3.02,18.88,False,0.115,structures/76_1BL4_II260905080646011959313a_complex.pdb | |
| 76_1BL4_II260905081546953245602a,25,Cc1ccc(F)c(S(=O)(=O)Nc2nc3cccc(Cc4ncccc4C(C)O)n3n2)c1,Cc1ccc(F)c(S(=O)(=O)Nc2nc3cccc(Cc4ncccc4[C@@H](C)O)n3n2)c1,match,-11.2,0.361,441.49,3.02,109.48,0.476,2,6,6,31,4,4,0.19,0,O=S(=O)(Nc1nc2cccc(Cc3ccccn3)n2n1)c1ccccc1,,10,TYR26;VAL36;ASP37;PHE46;VAL55;ILE56;TRP59;TYR82;HIS87;ILE90,True,2.8,17.81,False,0.117,structures/76_1BL4_II260905081546953245602a_complex.pdb | |
| 76_1BL4_II260905082741174668663a,26,OC(c1ccc2cc(F)ccc2c1)c1cnn2cccc(Cc3ccnc4ccsc34)c12,O[C@@H](c1ccc2cc(F)ccc2c1)c1cnn2cccc(Cc3ccnc4ccsc34)c12,match,-11.2,0.35,439.52,5.91,50.42,0.372,1,4,4,32,6,6,0.077,0,c1ccc2cc(Cc3cnn4cccc(Cc5ccnc6ccsc56)c34)ccc2c1,1,10,TYR26;VAL36;ASP37;PHE46;GLU54;VAL55;ILE56;TRP59;TYR82;ILE90,True,3.05,20.72,False,0.137,structures/76_1BL4_II260905082741174668663a_complex.pdb | |
| 76_1BL4_II260905081546953238246a,27,CC(O)c1cccnc1Cc1cccc2nc(NCCC[NH+]3CCC4(CCC4)C3)nn12,C[C@H](O)c1cccnc1Cc1cccc2nc(NCCC[NH+]3CCC4(CCC4)C3)nn12,match,-11.1,0.358,421.57,2.03,79.78,0.485,3,5,8,31,5,3,0.542,1,c1ccc(Cc2cccc3nc(NCCC[NH+]4CCC5(CCC5)C4)nn23)nc1,,10,TYR26;VAL36;ASP37;PHE46;GLU54;VAL55;ILE56;TRP59;TYR82;ILE90,True,3.06,20.72,False,0.112,structures/76_1BL4_II260905081546953238246a_complex.pdb | |
| 76_1BL4_II260905084156279041006a,28,CC(C)(O)Cn1nccc1-c1cccc2nc([NH2+]C3C(=O)CC(O)CC3=O)nn12,CC(C)(O)Cn1nccc1-c1cccc2nc([NH2+][C@H]3C(=O)C[C@@H](O)CC3=O)nn12,match,-11.1,0.383,399.43,-0.78,139.22,0.478,3,7,5,29,4,3,0.421,1,O=C1CCCC(=O)C1[NH2+]c1nc2cccc(-c3ccn[nH]3)n2n1,,12,TYR26;VAL36;ASP37;PHE46;GLU54;VAL55;ILE56;TRP59;TYR82;ILE90;ILE91;PHE99,True,3.08,19.65,False,0.125,structures/76_1BL4_II260905084156279041006a_complex.pdb | |
| 76_1BL4_II260905080646011901535a,29,CN(C)c1ncnc(CNc2nc3cccc(Cc4c(CO)ccc(F)c4F)n3n2)n1,CN(C)c1ncnc(CNc2nc3cccc(Cc4c(CO)ccc(F)c4F)n3n2)n1,match,-11.0,0.355,426.43,1.95,104.36,0.462,2,8,7,31,4,4,0.25,0,c1ccc(Cc2cccc3nc(NCc4ncncn4)nn23)cc1,2,14,TYR26;GLY28;VAL36;ASP37;PHE46;GLN53;GLU54;VAL55;ILE56;TRP59;TYR82;ILE90;ILE91;PHE99,True,2.83,20.48,False,0.092,structures/76_1BL4_II260905080646011901535a_complex.pdb | |
| 76_1BL4_II260905080646011910249a,30,O=S(=O)(CCC1CC1)Nc1nc2cccc(Cc3c(CO)ccc(F)c3F)n2n1,O=S(=O)(CCC1CC1)Nc1nc2cccc(Cc3c(CO)ccc(F)c3F)n2n1,match,-11.0,0.379,422.46,2.63,96.59,0.582,2,5,8,29,4,3,0.368,0,O=S(=O)(CCC1CC1)Nc1nc2cccc(Cc3ccccc3)n2n1,,12,TYR26;GLY28;VAL36;PHE46;GLU54;VAL55;ILE56;TRP59;TYR82;ILE90;ILE91;PHE99,True,2.05,18.86,True,0.11,structures/76_1BL4_II260905080646011910249a_complex.pdb | |
| 76_1BL4_II260905080646011947446a,31,C[NH+]1C=CC(=CCNc2nc3cccc(Cc4c(CO)ccc(F)c4F)n3n2)C=C1,C[NH+]1C=CC(=CCNc2nc3cccc(Cc4c(CO)ccc(F)c4F)n3n2)C=C1,match,-11.0,0.367,410.45,1.98,66.89,0.582,3,4,6,30,4,3,0.182,1,C1=CC(=CCNc2nc3cccc(Cc4ccccc4)n3n2)C=C[NH2+]1,2,11,TYR26;GLY28;VAL36;PHE46;VAL55;ILE56;TRP59;TYR82;ILE90;ILE91;PHE99,True,2.99,20.16,False,0.092,structures/76_1BL4_II260905080646011947446a_complex.pdb | |
| 76_1BL4_II260905080646011972355a,32,CC(C)(O)C1C[NH2+]CC1[NH2+]c1nc2cccc(Cc3c(CO)ccc(F)c3F)n2n1,CC(C)(O)[C@H]1C[NH2+]C[C@@H]1[NH2+]c1nc2cccc(Cc3c(CO)ccc(F)c3F)n2n1,match,-11.0,0.367,419.48,-0.38,103.87,0.437,4,4,6,30,4,3,0.429,2,c1ccc(Cc2cccc3nc([NH2+]C4CC[NH2+]C4)nn23)cc1,,12,TYR26;VAL36;PHE46;GLN53;GLU54;VAL55;ILE56;TRP59;TYR82;ILE90;ILE91;PHE99,True,2.85,18.52,False,0.108,structures/76_1BL4_II260905080646011972355a_complex.pdb | |
| 76_1BL4_II260905082741174625805a,33,CCCCc1cccc(CC(O)c2cnn3cccc(Cc4ccnc5ccsc45)c23)n1,CCCCc1cccc(C[C@H](O)c2cnn3cccc(Cc4ccnc5ccsc45)c23)n1,match,-11.0,0.344,442.59,5.55,63.31,0.342,1,5,8,32,5,5,0.269,0,c1ccc(CCc2cnn3cccc(Cc4ccnc5ccsc45)c23)nc1,4,9,TYR26;ASP37;PHE46;GLU54;VAL55;ILE56;TRP59;TYR82;ILE90,False,3.0,20.4,False,0.143,structures/76_1BL4_II260905082741174625805a_complex.pdb | |
| 76_1BL4_II260905080646011932024a,34,O=C([O-])Cn1cccc1CNc1nc2cccc(Cc3c(CO)ccc(F)c3F)n2n1,O=C([O-])Cn1cccc1CNc1nc2cccc(Cc3c(CO)ccc(F)c3F)n2n1,match,-10.9,0.352,426.4,1.25,107.51,0.439,2,6,8,31,4,4,0.19,-1,c1ccc(Cc2cccc3nc(NCc4ccc[nH]4)nn23)cc1,2,12,TYR26;VAL36;ASP37;PHE46;GLN53;GLU54;VAL55;ILE56;TRP59;TYR82;ILE90;PHE99,True,3.12,18.93,False,0.092,structures/76_1BL4_II260905080646011932024a_complex.pdb | |
| 76_1BL4_II260905080646011944730a,35,C#CCCOC(=O)C(C)[NH2+]c1nc2cccc(Cc3c(CO)ccc(F)c3F)n2n1,C#CCCOC(=O)[C@H](C)[NH2+]c1nc2cccc(Cc3c(CO)ccc(F)c3F)n2n1,match,-10.9,0.363,415.42,1.24,93.33,0.328,2,5,8,30,3,3,0.286,1,c1ccc(Cc2cccc3ncnn23)cc1,5,12,TYR26;GLY28;VAL36;ASP37;PHE46;GLU54;VAL55;ILE56;TRP59;TYR82;ILE90;PHE99,True,2.86,17.35,False,0.134,structures/76_1BL4_II260905080646011944730a_complex.pdb | |
| 76_1BL4_II260905080646011960981a,36,OCc1ccc(F)c(F)c1Cc1cccc2nc(NCCc3cnccn3)nn12,OCc1ccc(F)c(F)c1Cc1cccc2nc(NCCc3cnccn3)nn12,match,-10.9,0.376,396.4,2.54,88.23,0.499,2,6,7,29,4,4,0.2,0,c1ccc(Cc2cccc3nc(NCCc4cnccn4)nn23)cc1,2,11,TYR26;GLY28;VAL36;ASP37;PHE46;VAL55;ILE56;TRP59;TYR82;ILE90;PHE99,True,2.8,20.7,False,0.092,structures/76_1BL4_II260905080646011960981a_complex.pdb | |
| 76_1BL4_II260905081546953251700a,37,CCC(C[NH+]1CCCS1(=O)=O)[NH2+]c1nc2cccc(Cc3ncccc3C(C)O)n2n1,CC[C@@H](C[NH+]1CCCS1(=O)=O)[NH2+]c1nc2cccc(Cc3ncccc3[C@H](C)O)n2n1,match,-10.9,0.352,446.58,-0.64,118.5,0.424,3,6,8,31,4,3,0.476,2,O=S1(=O)CCC[NH+]1CC[NH2+]c1nc2cccc(Cc3ccccn3)n2n1,,12,TYR26;VAL36;ASP37;PHE46;GLN53;GLU54;VAL55;ILE56;TRP59;TYR82;ILE90;PHE99,True,2.88,17.77,False,0.16,structures/76_1BL4_II260905081546953251700a_complex.pdb | |
| 76_1BL4_II260905081546953270218a,38,CC(O)c1cccnc1Cc1cccc2nc(NNC(=O)c3ncncc3Cl)nn12,C[C@@H](O)c1cccnc1Cc1cccc2nc(NNC(=O)c3ncncc3Cl)nn12,match,-10.9,0.363,424.85,1.97,130.22,0.4,3,8,6,30,4,4,0.158,0,O=C(NNc1nc2cccc(Cc3ccccn3)n2n1)c1ccncn1,,11,TYR26;VAL36;ASP37;PHE46;GLN53;VAL55;ILE56;TRP59;ALA81;TYR82;ILE90,True,3.01,17.45,False,0.115,structures/76_1BL4_II260905081546953270218a_complex.pdb | |
| 76_1BL4_II260905082741174671242a,39,Cc1ccc2nnn(CC(O)c3cnn4cccc(Cc5ccnc6ccsc56)c34)c2c1,Cc1ccc2nnn(C[C@H](O)c3cnn4cccc(Cc5ccnc6ccsc56)c34)c2c1,match,-10.9,0.341,440.53,4.32,81.13,0.432,1,6,5,32,6,6,0.167,0,c1ccc2c(c1)nnn2CCc1cnn2cccc(Cc3ccnc4ccsc34)c12,,12,TYR26;VAL36;ASP37;PHE46;LYS47;PHE48;GLU54;VAL55;ILE56;TRP59;TYR82;ILE90,True,3.0,20.75,False,0.122,structures/76_1BL4_II260905082741174671242a_complex.pdb | |
| 76_1BL4_II260905084156279023170a,40,CC(=O)c1sc(Nc2nc3cccc(-c4ccnn4CC(C)(C)O)n3n2)nc1C,CC(=O)c1sc(Nc2nc3cccc(-c4ccnn4CC(C)(C)O)n3n2)nc1C,match,-10.9,0.376,411.49,3.07,110.23,0.469,2,8,6,29,4,4,0.316,0,c1cc(-c2ccn[nH]2)n2nc(Nc3nccs3)nc2c1,,12,TYR26;VAL36;ASP37;PHE46;GLN53;GLU54;VAL55;ILE56;TRP59;TYR82;ILE90;ILE91,True,2.69,16.34,False,0.111,structures/76_1BL4_II260905084156279023170a_complex.pdb | |
| 76_1BL4_II260905080646011908293a,41,OCc1ccc(F)c(F)c1Cc1cccc2nc([NH2+]C(CO)c3ccc(Cl)cc3Cl)nn12,OCc1ccc(F)c(F)c1Cc1cccc2nc([NH2+][C@H](CO)c3ccc(Cl)cc3Cl)nn12,match,-10.8,0.338,480.32,3.33,87.26,0.379,3,4,7,32,4,4,0.182,1,c1ccc(C[NH2+]c2nc3cccc(Cc4ccccc4)n3n2)cc1,5,12,TYR26;VAL36;ASP37;PHE46;GLN53;GLU54;VAL55;ILE56;TRP59;TYR82;ILE90;PHE99,True,3.05,19.97,False,0.11,structures/76_1BL4_II260905080646011908293a_complex.pdb | |
| 76_1BL4_II260905080646011932919a,42,CC1CCCC(C(C)[NH2+]c2nc3cccc(Cc4c(CO)ccc(F)c4F)n3n2)C1,C[C@H]1CCC[C@@H]([C@@H](C)[NH2+]c2nc3cccc(Cc4c(CO)ccc(F)c4F)n3n2)C1,match,-10.8,0.36,415.51,3.5,67.03,0.648,2,3,6,30,4,3,0.478,1,c1ccc(Cc2cccc3nc([NH2+]CC4CCCCC4)nn23)cc1,,12,TYR26;GLY28;VAL36;GLN53;GLU54;VAL55;ILE56;TRP59;TYR82;ILE90;ILE91;PHE99,True,2.95,20.02,False,0.144,structures/76_1BL4_II260905080646011932919a_complex.pdb | |
| 76_1BL4_II260905080646011947893a,43,Cc1ccnc(CNc2nc3cccc(Cc4c(CO)ccc(F)c4F)n3n2)c1C,Cc1ccnc(CNc2nc3cccc(Cc4c(CO)ccc(F)c4F)n3n2)c1C,match,-10.8,0.36,409.44,3.71,75.34,0.508,2,5,6,30,4,4,0.227,0,c1ccc(Cc2cccc3nc(NCc4ccccn4)nn23)cc1,2,10,TYR26;VAL36;GLU54;VAL55;ILE56;TRP59;TYR82;ILE90;ILE91;PHE99,True,3.03,17.99,False,0.092,structures/76_1BL4_II260905080646011947893a_complex.pdb | |
| 76_1BL4_II260905080646011967777a,44,COCC([NH2+]c1nc2cccc(Cc3c(CO)ccc(F)c3F)n2n1)c1ccccc1,COC[C@H]([NH2+]c1nc2cccc(Cc3c(CO)ccc(F)c3F)n2n1)c1ccccc1,match,-10.8,0.348,425.46,2.67,76.26,0.455,2,4,8,31,4,4,0.217,1,c1ccc(C[NH2+]c2nc3cccc(Cc4ccccc4)n3n2)cc1,5,10,TYR26;GLN53;GLU54;VAL55;ILE56;TRP59;TYR82;HIS87;ILE90;PHE99,False,2.9,19.97,False,0.161,structures/76_1BL4_II260905080646011967777a_complex.pdb | |
| 76_1BL4_II260905081546953228875a,45,CC(CC1CCN(C)C1=O)[NH2+]c1nc2cccc(Cc3ncccc3C(C)O)n2n1,C[C@H](O)c1cccnc1Cc1cccc2nc([NH2+][C@@H](C)C[C@H]3CCN(C)C3=O)nn12,match,-10.8,0.36,409.51,1.22,100.23,0.611,2,5,7,30,4,3,0.455,1,O=C1NCCC1CC[NH2+]c1nc2cccc(Cc3ccccn3)n2n1,,11,TYR26;VAL36;ASP37;PHE46;GLU54;VAL55;ILE56;TRP59;TYR82;ILE90;PHE99,True,2.95,18.02,False,0.172,structures/76_1BL4_II260905081546953228875a_complex.pdb | |
| 76_1BL4_II260905082741174640860a,46,CC(Cc1ccccn1)C(=O)C(O)c1cnn2cccc(Cc3ccnc4ccsc34)c12,C[C@@H](Cc1ccccn1)C(=O)[C@@H](O)c1cnn2cccc(Cc3ccnc4ccsc34)c12,match,-10.8,0.338,442.54,4.41,80.38,0.404,1,6,7,32,5,5,0.2,0,O=C(CCc1ccccn1)Cc1cnn2cccc(Cc3ccnc4ccsc34)c12,,8,TYR26;ASP37;PHE46;VAL55;ILE56;TRP59;TYR82;ILE90,False,2.89,19.92,False,0.133,structures/76_1BL4_II260905082741174640860a_complex.pdb | |
| 76_1BL4_II260905084156279061544a,47,CCn1nccc1CNc1nc2cccc(-c3ccnn3CC(C)(C)O)n2n1,CCn1nccc1CNc1nc2cccc(-c3ccnn3CC(C)(C)O)n2n1,match,-10.8,0.386,380.46,2.19,98.09,0.51,2,6,7,28,4,4,0.368,0,c1cc(-c2ccn[nH]2)n2nc(NCc3ccn[nH]3)nc2c1,,11,TYR26;VAL36;ASP37;GLU54;VAL55;ILE56;TRP59;TYR82;ILE90;ILE91;PHE99,True,3.02,18.71,False,0.099,structures/76_1BL4_II260905084156279061544a_complex.pdb | |
| 76_1BL4_II260905080646011916685a,48,C=CC1(C)OC1CNc1nc2cccc(Cc3c(CO)ccc(F)c3F)n2n1,C=C[C@@]1(C)O[C@H]1CNc1nc2cccc(Cc3c(CO)ccc(F)c3F)n2n1,match,-10.7,0.382,386.4,2.85,74.98,0.482,2,5,7,28,4,3,0.3,0,c1ccc(Cc2cccc3nc(NCC4CO4)nn23)cc1,2,12,TYR26;GLY28;VAL36;ASP37;PHE46;GLU54;VAL55;ILE56;TRP59;TYR82;ILE90;PHE99,True,2.83,20.73,False,0.089,structures/76_1BL4_II260905080646011916685a_complex.pdb | |
| 76_1BL4_II260905080646011941283b,49,CC(C)(O)C1CCCC([NH2+]c2nc3cccc(Cc4c(CO)ccc(F)c4F)n3n2)C1,CC(C)(O)[C@@H]1CCC[C@@H]([NH2+]c2nc3cccc(Cc4c(CO)ccc(F)c4F)n3n2)C1,match,-10.7,0.345,431.51,2.62,87.26,0.56,3,4,6,31,4,3,0.478,1,c1ccc(Cc2cccc3nc([NH2+]C4CCCCC4)nn23)cc1,,10,TYR26;GLU54;VAL55;ILE56;TRP59;ALA81;TYR82;ILE90;ILE91;PHE99,False,3.07,17.98,False,0.125,structures/76_1BL4_II260905080646011941283b_complex.pdb | |
| 76_1BL4_II260905080646011958342a,50,CC1=CCC(O)C(C)(C)C1CNc1nc2cccc(Cc3c(CO)ccc(F)c3F)n2n1,CC1=CC[C@@H](O)C(C)(C)[C@H]1CNc1nc2cccc(Cc3c(CO)ccc(F)c3F)n2n1,match,-10.7,0.334,442.51,3.86,82.68,0.505,3,5,6,32,4,3,0.417,0,C1=CC(CNc2nc3cccc(Cc4ccccc4)n3n2)CCC1,,10,TYR26;VAL36;ASP37;VAL55;ILE56;TRP59;TYR82;HIS87;ILE90;PHE99,True,3.03,19.13,False,0.096,structures/76_1BL4_II260905080646011958342a_complex.pdb | |
| 76_1BL4_II260905081546953248418a,51,CC(O)c1cccnc1Cc1cccc2nc([NH2+]C3CC3c3cc(F)ccc3[O-])nn12,C[C@@H](O)c1cccnc1Cc1cccc2nc([NH2+][C@@H]3C[C@@H]3c3cc(F)ccc3[O-])nn12,match,-10.7,0.345,419.46,1.73,102.98,0.496,2,5,6,31,5,4,0.261,0,c1ccc(C2CC2[NH2+]c2nc3cccc(Cc4ccccn4)n3n2)cc1,,11,TYR26;VAL36;ASP37;PHE46;GLN53;GLU54;VAL55;ILE56;TRP59;TYR82;ILE90,True,2.49,18.66,True,0.139,structures/76_1BL4_II260905081546953248418a_complex.pdb | |
| 76_1BL4_II260905082741174672730a,52,CCCCC1CC1C([NH3+])C(O)c1cnn2cccc(Cc3ccnc4ccsc34)c12,CCCC[C@@H]1C[C@@H]1[C@@H]([NH3+])[C@H](O)c1cnn2cccc(Cc3ccnc4ccsc34)c12,match,-10.7,0.357,421.59,4.01,78.06,0.451,2,4,8,30,5,4,0.417,1,c1cc(Cc2ccnc3ccsc23)c2c(CCC3CC3)cnn2c1,1,9,TYR26;ASP37;PHE46;GLU54;VAL55;ILE56;TRP59;TYR82;ILE90,False,2.71,20.83,False,0.149,structures/76_1BL4_II260905082741174672730a_complex.pdb | |
| 76_1BL4_II260905075446777901010a,53,Cc1cc(C)c2[nH]c(C)c(-c3cccc4nc([NH2+]C5CC[NH+](CCC6CC6)CC5)nn34)c2c1,Cc1cc(C)c2[nH]c(C)c(-c3cccc4nc([NH2+]C5CC[NH+](CCC6CC6)CC5)nn34)c2c1,match,-10.6,0.321,444.63,2.85,67.03,0.428,3,2,6,33,6,4,0.481,2,c1ccc2c(-c3cccc4nc([NH2+]C5CC[NH+](CCC6CC6)CC5)nn34)c[nH]c2c1,,8,TYR26;ASP37;PHE46;VAL55;ILE56;TRP59;TYR82;PHE99,False,2.88,20.73,False,0.124,structures/76_1BL4_II260905075446777901010a_complex.pdb | |
| 76_1BL4_II260905080646011916947a,54,OCc1ccc(F)c(F)c1Cc1cccc2nc([NH2+]C(c3cncc(Br)c3)C3CC3)nn12,OCc1ccc(F)c(F)c1Cc1cccc2nc([NH2+][C@@H](c3cncc(Br)c3)C3CC3)nn12,match,-10.6,0.331,501.36,3.59,79.92,0.406,2,4,7,32,5,4,0.261,1,c1ccc(Cc2cccc3nc([NH2+]C(c4cccnc4)C4CC4)nn23)cc1,,12,TYR26;VAL36;ASP37;PHE46;GLU54;VAL55;ILE56;TRP59;TYR82;HIS87;ILE90;PHE99,True,2.96,20.62,False,0.14,structures/76_1BL4_II260905080646011916947a_complex.pdb | |
| 76_1BL4_II260905080646011934868a,55,CC[NH+]1CCCC1CCNc1nc2cccc(Cc3c(CO)ccc(F)c3F)n2n1,CC[NH+]1CCC[C@@H]1CCNc1nc2cccc(Cc3c(CO)ccc(F)c3F)n2n1,match,-10.6,0.353,416.5,1.96,66.89,0.525,3,4,8,30,4,3,0.455,1,c1ccc(Cc2cccc3nc(NCCC4CCC[NH2+]4)nn23)cc1,,12,TYR26;GLY28;VAL36;ASP37;GLU54;VAL55;ILE56;TRP59;TYR82;ILE90;ILE91;PHE99,True,2.98,18.1,False,0.123,structures/76_1BL4_II260905080646011934868a_complex.pdb | |
| 76_1BL4_II260905080646011969021a,56,OCc1ccc(F)c(F)c1Cc1cccc2nc([NH2+]C3C=CC4CCC3C4)nn12,OCc1ccc(F)c(F)c1Cc1cccc2nc([NH2+][C@H]3C=C[C@@H]4CC[C@H]3C4)nn12,match,-10.6,0.366,397.45,2.64,67.03,0.651,2,3,5,29,5,3,0.364,1,C1=CC([NH2+]c2nc3cccc(Cc4ccccc4)n3n2)C2CCC1C2,,12,TYR26;GLY28;VAL36;ASP37;PHE46;GLU54;VAL55;ILE56;TRP59;TYR82;ILE90;PHE99,True,2.77,20.38,False,0.109,structures/76_1BL4_II260905080646011969021a_complex.pdb | |
| 76_1BL4_II260905081546953269854a,57,CC(O)c1cccnc1Cc1cccc2nc(NCCC3CC4CC[NH+]3CC4)nn12,C[C@H](O)c1cccnc1Cc1cccc2nc(NCC[C@@H]3CC4CC[NH+]3CC4)nn12,match,-10.6,0.353,407.54,1.64,79.78,0.555,3,5,7,30,6,3,0.522,1,c1ccc(Cc2cccc3nc(NCCC4CC5CC[NH+]4CC5)nn23)nc1,,10,TYR26;VAL36;GLU54;VAL55;ILE56;TRP59;TYR82;ILE90;ILE91;PHE99,True,3.07,20.75,False,0.124,structures/76_1BL4_II260905081546953269854a_complex.pdb | |
| 76_1BL4_II260905082741174636507a,58,Cc1csc2nc(CCC(O)c3cnn4cccc(Cc5ccnc6ccsc56)c34)cn12,Cc1csc2nc(CC[C@H](O)c3cnn4cccc(Cc5ccnc6ccsc56)c34)cn12,match,-10.6,0.331,459.6,5.22,67.72,0.371,1,6,6,32,6,6,0.208,0,c1cc(Cc2ccnc3ccsc23)c2c(CCCc3cn4ccsc4n3)cnn2c1,4,9,TYR26;ASP37;PHE46;GLU54;VAL55;ILE56;TRP59;TYR82;ILE90,False,2.96,20.65,False,0.148,structures/76_1BL4_II260905082741174636507a_complex.pdb | |
| 76_1BL4_II260905082741174649883a,59,Cc1cc(C)c(CC(O)c2cnn3cccc(Cc4ccnc5ccsc45)c23)c(C)c1,Cc1cc(C)c(C[C@@H](O)c2cnn3cccc(Cc4ccnc5ccsc45)c23)c(C)c1,match,-10.6,0.342,427.57,5.74,50.42,0.389,1,4,5,31,5,5,0.231,0,c1ccc(CCc2cnn3cccc(Cc4ccnc5ccsc45)c23)cc1,1,9,TYR26;VAL36;ASP37;VAL55;ILE56;TRP59;TYR82;HIS87;ILE90,True,3.07,20.75,False,0.129,structures/76_1BL4_II260905082741174649883a_complex.pdb | |
| 76_1BL4_II260905082741174666476a,60,O=C1NCCc2c1cccc2C(O)c1cnn2cccc(Cc3ccnc4ccsc34)c12,O=C1NCCc2c1cccc2[C@H](O)c1cnn2cccc(Cc3ccnc4ccsc34)c12,match,-10.6,0.331,440.53,3.9,79.52,0.444,2,5,4,32,6,5,0.16,0,O=C1NCCc2c(Cc3cnn4cccc(Cc5ccnc6ccsc56)c34)cccc21,,8,TYR26;ASP37;PHE46;VAL55;ILE56;TRP59;TYR82;ILE90,False,2.94,20.83,False,0.131,structures/76_1BL4_II260905082741174666476a_complex.pdb | |
| 76_1BL4_II260905080646011941060a,61,CC([NH3+])c1ccc(CNc2nc3cccc(Cc4c(CO)ccc(F)c4F)n3n2)cc1,C[C@H]([NH3+])c1ccc(CNc2nc3cccc(Cc4c(CO)ccc(F)c4F)n3n2)cc1,match,-10.5,0.339,424.48,3.01,90.09,0.425,3,4,7,31,4,4,0.217,1,c1ccc(CNc2nc3cccc(Cc4ccccc4)n3n2)cc1,2,12,TYR26;GLY28;VAL36;ASP37;PHE46;VAL55;ILE56;TRP59;TYR82;ILE90;ILE91;PHE99,True,2.69,18.13,False,0.14,structures/76_1BL4_II260905080646011941060a_complex.pdb | |
| 76_1BL4_II260905080646011948636a,62,CCc1ncc(CNc2nc3cccc(Cc4c(CO)ccc(F)c4F)n3n2)cn1,CCc1ncc(CNc2nc3cccc(Cc4c(CO)ccc(F)c4F)n3n2)cn1,match,-10.5,0.35,410.43,3.06,88.23,0.487,2,6,7,30,4,4,0.238,0,c1ccc(Cc2cccc3nc(NCc4cncnc4)nn23)cc1,2,10,TYR26;VAL36;PHE46;VAL55;ILE56;TRP59;TYR82;ILE90;ILE91;PHE99,True,3.02,20.19,False,0.122,structures/76_1BL4_II260905080646011948636a_complex.pdb | |
| 76_1BL4_II260905082741174605170a,63,CC(C)CSc1nnc(CC(O)c2cnn3cccc(Cc4ccnc5ccsc45)c23)o1,CC(C)CSc1nnc(C[C@H](O)c2cnn3cccc(Cc4ccnc5ccsc45)c23)o1,match,-10.5,0.328,465.6,4.94,89.34,0.325,1,8,8,32,5,5,0.304,0,c1cc(Cc2ccnc3ccsc23)c2c(CCc3nnco3)cnn2c1,4,9,TYR26;VAL36;ASP37;VAL55;ILE56;TRP59;TYR82;ILE90;PHE99,True,2.69,18.83,False,0.111,structures/76_1BL4_II260905082741174605170a_complex.pdb | |
| 76_1BL4_II260905082741174614199b,64,O=C(Cc1ccc([O-])cc1)C(O)c1cnn2cccc(Cc3ccnc4ccsc34)c12,O=C(Cc1ccc([O-])cc1)[C@H](O)c1cnn2cccc(Cc3ccnc4ccsc34)c12,match,-10.5,0.339,428.49,3.45,90.55,0.447,1,6,6,31,5,5,0.125,-1,O=C(Cc1ccccc1)Cc1cnn2cccc(Cc3ccnc4ccsc34)c12,1,10,TYR26;ASP37;PHE46;GLN53;GLU54;VAL55;ILE56;TRP59;TYR82;ILE90,False,2.68,20.3,False,0.148,structures/76_1BL4_II260905082741174614199b_complex.pdb | |
| 76_1BL4_II260905082741174643264a,65,CC(C)c1ccc(C(O)c2cnn3cccc(Cc4ccnc5ccsc45)c23)c(N)c1,CC(C)c1ccc([C@H](O)c2cnn3cccc(Cc4ccnc5ccsc45)c23)c(N)c1,match,-10.5,0.339,428.56,5.32,76.44,0.371,2,5,5,31,5,5,0.2,0,c1ccc(Cc2cnn3cccc(Cc4ccnc5ccsc45)c23)cc1,1,9,TYR26;ASP37;PHE46;GLU54;VAL55;ILE56;TRP59;TYR82;ILE90,False,2.97,20.63,False,0.136,structures/76_1BL4_II260905082741174643264a_complex.pdb | |
| 76_1BL4_II260905082741174667787a,66,CCc1c(C(O)c2cnn3cccc(Cc4ccnc5ccsc45)c23)c[nH]c1C(N)=O,CCc1c([C@H](O)c2cnn3cccc(Cc4ccnc5ccsc45)c23)c[nH]c1C(N)=O,match,-10.5,0.339,431.52,3.61,109.3,0.381,3,5,6,31,5,5,0.174,0,c1cc(Cc2ccnc3ccsc23)c2c(Cc3cc[nH]c3)cnn2c1,3,11,TYR26;VAL36;ASP37;PHE46;GLU54;VAL55;ILE56;TRP59;TYR82;ILE90;PHE99,True,3.08,20.84,False,0.149,structures/76_1BL4_II260905082741174667787a_complex.pdb | |
| 76_1BL4_II260905082741174675752a,67,CCCC(Cn1ccnc1)C(O)c1cnn2cccc(Cc3ccnc4ccsc34)c12,CCC[C@@H](Cn1ccnc1)[C@H](O)c1cnn2cccc(Cc3ccnc4ccsc34)c12,match,-10.5,0.339,431.57,4.88,68.24,0.38,1,5,8,31,5,5,0.292,0,c1cc(Cc2ccnc3ccsc23)c2c(CCCn3ccnc3)cnn2c1,1,10,TYR26;VAL36;ASP37;PHE46;GLU54;VAL55;ILE56;TRP59;TYR82;ILE90,True,3.2,21.04,False,0.132,structures/76_1BL4_II260905082741174675752a_complex.pdb | |
| 76_1BL4_II260905084156279037936b,68,Cc1ncc(C(C)[NH2+]c2nc3cccc(-c4ccnn4CC(C)(C)O)n3n2)s1,Cc1ncc([C@@H](C)[NH2+]c2nc3cccc(-c4ccnn4CC(C)(C)O)n3n2)s1,match,-10.5,0.375,398.52,2.08,97.74,0.518,2,6,6,28,4,4,0.368,1,c1cc(-c2ccn[nH]2)n2nc([NH2+]Cc3cncs3)nc2c1,,11,TYR26;VAL36;ASP37;PHE46;GLU54;VAL55;ILE56;TRP59;TYR82;ILE90;PHE99,True,3.0,17.04,False,0.122,structures/76_1BL4_II260905084156279037936b_complex.pdb | |
| 76_1BL4_II260905084156279051420a,69,CC[NH+]1CC2(CC([NH2+]c3nc4cccc(-c5ccnn5CC(C)(C)O)n4n3)C2)C1,CC[NH+]1CC2(CC([NH2+]c3nc4cccc(-c5ccnn5CC(C)(C)O)n4n3)C2)C1,match,-10.5,0.362,397.53,-0.37,89.29,0.529,3,4,6,29,5,3,0.571,2,c1cc(-c2ccn[nH]2)n2nc([NH2+]C3CC4(C[NH2+]C4)C3)nc2c1,,12,TYR26;VAL36;ASP37;PHE46;VAL55;ILE56;TRP59;TYR82;HIS87;ILE90;ILE91;PHE99,True,3.03,20.72,False,0.12,structures/76_1BL4_II260905084156279051420a_complex.pdb | |
| 76_1BL4_II260905080646011951258a,70,CC(C)[NH+]1CCC([NH2+]c2nc3cccc(Cc4c(CO)ccc(F)c4F)n3n2)CC1,CC(C)[NH+]1CCC([NH2+]c2nc3cccc(Cc4c(CO)ccc(F)c4F)n3n2)CC1,match,-10.4,0.347,417.5,0.74,71.47,0.554,3,3,6,30,4,3,0.455,2,c1ccc(Cc2cccc3nc([NH2+]C4CC[NH2+]CC4)nn23)cc1,,10,TYR26;PHE46;GLU54;VAL55;ILE56;TRP59;ALA81;TYR82;ILE90;PHE99,False,3.11,16.73,False,0.128,structures/76_1BL4_II260905080646011951258a_complex.pdb | |
| 76_1BL4_II260905080646011969609a,71,OCc1ccc(F)c(F)c1Cc1cccc2nc(NCc3cc4cnccc4o3)nn12,OCc1ccc(F)c(F)c1Cc1cccc2nc(NCc3cc4cnccc4o3)nn12,match,-10.4,0.335,421.41,3.84,88.48,0.433,2,6,6,31,5,5,0.136,0,c1ccc(Cc2cccc3nc(NCc4cc5cnccc5o4)nn23)cc1,2,10,TYR26;VAL36;ASP37;PHE46;VAL55;ILE56;TRP59;TYR82;ILE90;PHE99,True,3.02,19.21,False,0.081,structures/76_1BL4_II260905080646011969609a_complex.pdb | |
| 76_1BL4_II260905081546953249658a,72,CC(Cc1nccn1C)[NH2+]c1nc2cccc(Cc3ncccc3C(C)O)n2n1,C[C@H](Cc1nccn1C)[NH2+]c1nc2cccc(Cc3ncccc3[C@@H](C)O)n2n1,match,-10.4,0.359,392.49,1.33,97.74,0.494,2,5,7,29,4,4,0.333,1,c1ccc(Cc2cccc3nc([NH2+]CCc4ncc[nH]4)nn23)nc1,,10,TYR26;VAL36;GLN53;GLU54;VAL55;ILE56;TRP59;TYR82;ILE90;ILE91,True,2.98,19.59,False,0.14,structures/76_1BL4_II260905081546953249658a_complex.pdb | |
| 76_1BL4_II260905081546953256691a,73,CCn1ncnc1C([NH2+]c1nc2cccc(Cc3ncccc3C(C)O)n2n1)C1CC1,CCn1ncnc1[C@@H]([NH2+]c1nc2cccc(Cc3ncccc3[C@H](C)O)n2n1)C1CC1,match,-10.4,0.335,419.51,1.73,110.63,0.45,2,6,8,31,5,4,0.409,1,c1ccc(Cc2cccc3nc([NH2+]C(c4ncn[nH]4)C4CC4)nn23)nc1,,11,TYR26;VAL36;ASP37;ARG42;PHE46;GLU54;VAL55;ILE56;TRP59;TYR82;HIS87,True,2.89,19.7,False,0.151,structures/76_1BL4_II260905081546953256691a_complex.pdb | |
| 76_1BL4_II260905082741174601946a,74,Cc1cc(C(O)c2cnn3cccc(Cc4ccnc5ccsc45)c23)cc(C)c1C(=O)[O-],Cc1cc([C@H](O)c2cnn3cccc(Cc4ccnc5ccsc45)c23)cc(C)c1C(=O)[O-],match,-10.4,0.325,442.52,3.6,90.55,0.449,1,6,5,32,5,5,0.16,-1,c1ccc(Cc2cnn3cccc(Cc4ccnc5ccsc45)c23)cc1,1,11,TYR26;VAL36;ASP37;PHE46;GLU54;VAL55;ILE56;TRP59;TYR82;ILE90;PHE99,True,3.09,20.74,False,0.154,structures/76_1BL4_II260905082741174601946a_complex.pdb | |
| 76_1BL4_II260905082741174603659a,75,CCCn1c(CC)nnc1C(O)c1cnn2cccc(Cc3ccnc4ccsc34)c12,CCCn1c(CC)nnc1[C@H](O)c1cnn2cccc(Cc3ccnc4ccsc34)c12,match,-10.4,0.335,432.55,4.18,81.13,0.417,1,6,7,31,5,5,0.304,0,c1cc(Cc2ccnc3ccsc23)c2c(Cc3nnc[nH]3)cnn2c1,3,11,TYR26;VAL36;ASP37;PHE46;GLU54;VAL55;ILE56;TRP59;TYR82;ILE90;PHE99,True,3.03,20.73,False,0.124,structures/76_1BL4_II260905082741174603659a_complex.pdb | |
| 76_1BL4_II260905082741174606084a,76,Cc1noc(C2CC2)c1C(O)c1cnn2cccc(Cc3ccnc4ccsc34)c12,Cc1noc(C2CC2)c1[C@H](O)c1cnn2cccc(Cc3ccnc4ccsc34)c12,match,-10.4,0.347,416.51,4.79,76.45,0.446,1,6,5,30,6,5,0.261,0,c1cc(Cc2ccnc3ccsc23)c2c(Cc3cnoc3C3CC3)cnn2c1,3,9,TYR26;PHE46;GLU54;VAL55;ILE56;TRP59;TYR82;ILE90;ILE91,False,3.1,20.71,False,0.142,structures/76_1BL4_II260905082741174606084a_complex.pdb | |
| 76_1BL4_II260905082741174612928a,77,CCC(CC)C(N=C(C)C)C(O)c1cnn2cccc(Cc3ccnc4ccsc34)c12,CCC(CC)[C@H](N=C(C)C)[C@H](O)c1cnn2cccc(Cc3ccnc4ccsc34)c12,match,-10.4,0.335,434.61,5.85,62.78,0.354,1,5,8,31,4,4,0.4,0,c1cc(Cc2ccnc3ccsc23)c2ccnn2c1,1,10,TYR26;VAL36;ASP37;PHE46;GLU54;VAL55;ILE56;TRP59;TYR82;ILE90,True,3.03,21.13,False,0.137,structures/76_1BL4_II260905082741174612928a_complex.pdb | |
| 76_1BL4_II260905082741174615012a,78,CC(C)[NH+](C)CC(O)CC(O)c1cnn2cccc(Cc3ccnc4ccsc34)c12,CC(C)[NH+](C)C[C@@H](O)C[C@H](O)c1cnn2cccc(Cc3ccnc4ccsc34)c12,match,-10.4,0.347,425.58,2.24,75.09,0.405,3,5,8,30,4,4,0.391,1,c1cc(Cc2ccnc3ccsc23)c2ccnn2c1,1,9,TYR26;VAL36;ASP37;PHE46;VAL55;ILE56;TRP59;TYR82;ILE90,True,2.87,20.77,False,0.118,structures/76_1BL4_II260905082741174615012a_complex.pdb | |
| 76_1BL4_II260905082741174619821a,79,C#Cc1cccc(C(O)c2cnn3cccc(Cc4ccnc5ccsc45)c23)c1F,C#Cc1cccc([C@H](O)c2cnn3cccc(Cc4ccnc5ccsc45)c23)c1F,match,-10.4,0.347,413.48,4.74,50.42,0.433,1,4,4,30,5,5,0.083,0,c1ccc(Cc2cnn3cccc(Cc4ccnc5ccsc45)c23)cc1,1,9,TYR26;VAL36;ASP37;PHE46;VAL55;ILE56;TRP59;TYR82;ILE90,True,2.91,20.78,False,0.117,structures/76_1BL4_II260905082741174619821a_complex.pdb | |
| 76_1BL4_II260905082741174634941a,80,[O-]c1ccc2cc(C(O)c3cnn4cccc(Cc5ccnc6ccsc56)c34)ncc2c1,[O-]c1ccc2cc([C@H](O)c3cnn4cccc(Cc5ccnc6ccsc56)c34)ncc2c1,match,-10.4,0.325,437.5,4.24,86.37,0.446,1,6,4,32,6,6,0.08,-1,c1ccc2cc(Cc3cnn4cccc(Cc5ccnc6ccsc56)c34)ncc2c1,1,8,TYR26;ASP37;PHE46;VAL55;ILE56;TRP59;TYR82;ILE90,False,3.11,20.79,False,0.126,structures/76_1BL4_II260905082741174634941a_complex.pdb | |
| 76_1BL4_II260905082741174635154a,81,CCCC1CC[NH+](CC(O)c2cnn3cccc(Cc4ccnc5ccsc45)c23)CC1,CCCC1CC[NH+](C[C@H](O)c2cnn3cccc(Cc4ccnc5ccsc45)c23)CC1,match,-10.4,0.335,435.62,3.66,54.86,0.466,2,4,7,31,5,4,0.44,1,c1cc(Cc2ccnc3ccsc23)c2c(CC[NH+]3CCCCC3)cnn2c1,4,9,TYR26;ASP37;PHE46;GLU54;VAL55;ILE56;TRP59;TYR82;ILE90,False,2.64,20.62,False,0.151,structures/76_1BL4_II260905082741174635154a_complex.pdb | |
| 76_1BL4_II260905082741174661094a,82,CCCc1ncc(C(=O)C(O)c2cnn3cccc(Cc4ccnc5ccsc45)c23)s1,CCCc1ncc(C(=O)[C@H](O)c2cnn3cccc(Cc4ccnc5ccsc45)c23)s1,match,-10.4,0.335,448.57,4.86,80.38,0.36,1,7,7,31,5,5,0.217,0,O=C(Cc1cnn2cccc(Cc3ccnc4ccsc34)c12)c1cncs1,,9,TYR26;ASP37;PHE46;VAL55;ILE56;TRP59;TYR82;ILE90;PHE99,False,2.97,20.74,False,0.161,structures/76_1BL4_II260905082741174661094a_complex.pdb | |
| 76_1BL4_II260905082741174680600a,83,OC(c1[nH]nc2c(F)cccc12)c1cnn2cccc(Cc3ccnc4ccsc34)c12,O[C@@H](c1[nH]nc2c(F)cccc12)c1cnn2cccc(Cc3ccnc4ccsc34)c12,match,-10.4,0.335,429.48,4.63,79.1,0.428,2,5,4,31,6,6,0.087,0,c1ccc2c(Cc3cnn4cccc(Cc5ccnc6ccsc56)c34)[nH]nc2c1,,9,TYR26;VAL36;ASP37;PHE46;VAL55;ILE56;TRP59;TYR82;ILE90,True,3.1,20.9,False,0.123,structures/76_1BL4_II260905082741174680600a_complex.pdb | |
| 76_1BL4_II260905080646011902345a,84,Cc1cn(CCNc2nc3cccc(Cc4c(CO)ccc(F)c4F)n3n2)nn1,Cc1cn(CCNc2nc3cccc(Cc4c(CO)ccc(F)c4F)n3n2)nn1,match,-10.3,0.355,399.41,2.1,93.16,0.494,2,6,7,29,4,4,0.263,0,c1ccc(Cc2cccc3nc(NCCn4ccnn4)nn23)cc1,2,12,TYR26;VAL36;PHE46;GLN53;GLU54;VAL55;ILE56;TRP59;TYR82;ILE90;ILE91;PHE99,True,2.89,20.66,False,0.082,structures/76_1BL4_II260905080646011902345a_complex.pdb | |
| 76_1BL4_II260905080646011925954a,85,CCCc1cscc1Nc1nc2cccc(Cc3c(CO)ccc(F)c3F)n2n1,CCCc1cscc1Nc1nc2cccc(Cc3c(CO)ccc(F)c3F)n2n1,match,-10.3,0.355,414.48,4.85,62.45,0.454,2,5,7,29,4,4,0.238,0,c1ccc(Cc2cccc3nc(Nc4ccsc4)nn23)cc1,2,12,TYR26;VAL36;PHE46;GLU54;VAL55;ILE56;TRP59;ALA81;TYR82;ILE90;ILE91;PHE99,True,3.02,18.95,False,0.111,structures/76_1BL4_II260905080646011925954a_complex.pdb | |
| 76_1BL4_II260905080646011941509a,86,COc1ccc(CNc2nc3cccc(Cc4c(CO)ccc(F)c4F)n3n2)c(N)c1,COc1ccc(CNc2nc3cccc(Cc4c(CO)ccc(F)c4F)n3n2)c(N)c1,match,-10.3,0.332,425.44,3.29,97.7,0.393,3,6,7,31,4,4,0.182,0,c1ccc(CNc2nc3cccc(Cc4ccccc4)n3n2)cc1,2,9,TYR26;GLN53;GLU54;VAL55;ILE56;TRP59;TYR82;ILE90;PHE99,False,2.99,18.05,False,0.128,structures/76_1BL4_II260905080646011941509a_complex.pdb | |
| 76_1BL4_II260905080646011942630a,87,CC([NH2+]c1nc2cccc(Cc3c(CO)ccc(F)c3F)n2n1)c1n[nH]c(C(F)(F)F)n1,C[C@@H]([NH2+]c1nc2cccc(Cc3c(CO)ccc(F)c3F)n2n1)c1n[nH]c(C(F)(F)F)n1,match,-10.3,0.322,454.38,2.18,108.6,0.387,3,5,6,32,4,4,0.263,1,c1ccc(Cc2cccc3nc([NH2+]Cc4nc[nH]n4)nn23)cc1,,13,TYR26;ASP37;PHE46;GLN53;GLU54;VAL55;ILE56;ARG57;TRP59;ALA81;TYR82;ILE90;PHE99,False,2.92,15.77,False,0.117,structures/76_1BL4_II260905080646011942630a_complex.pdb | |
| 76_1BL4_II260905081546953226112a,88,CC(O)c1cccnc1Cc1cccc2nc(NCC3C4Cc5ccccc5C34)nn12,C[C@@H](O)c1cccnc1Cc1cccc2nc(NC[C@@H]3[C@H]4Cc5ccccc5[C@@H]34)nn12,match,-10.3,0.332,411.51,3.77,75.34,0.505,2,5,6,31,6,4,0.32,0,c1ccc(Cc2cccc3nc(NCC4C5Cc6ccccc6C45)nn23)nc1,,9,TYR26;ASP37;ARG42;PHE46;VAL55;ILE56;TRP59;ALA81;TYR82,False,3.01,18.32,False,0.133,structures/76_1BL4_II260905081546953226112a_complex.pdb | |
| 76_1BL4_II260905081546953257646a,89,COc1cc(Br)cc(CNc2nc3cccc(Cc4ncccc4C(C)O)n3n2)c1,COc1cc(Br)cc(CNc2nc3cccc(Cc4ncccc4[C@@H](C)O)n3n2)c1,match,-10.3,0.343,468.36,4.15,84.57,0.424,2,6,7,30,4,4,0.227,0,c1ccc(CNc2nc3cccc(Cc4ccccn4)n3n2)cc1,,10,TYR26;VAL36;ASP37;VAL55;ILE56;TRP59;TYR82;HIS87;ILE90;PHE99,True,2.95,20.21,False,0.165,structures/76_1BL4_II260905081546953257646a_complex.pdb | |
| 76_1BL4_II260905082741174602145a,90,OC(c1ccc(F)cc1C1CC1)c1cnn2cccc(Cc3ccnc4ccsc34)c12,O[C@@H](c1ccc(F)cc1C1CC1)c1cnn2cccc(Cc3ccnc4ccsc34)c12,match,-10.3,0.332,429.52,5.63,50.42,0.394,1,4,5,31,6,5,0.2,0,c1ccc(C2CC2)c(Cc2cnn3cccc(Cc4ccnc5ccsc45)c23)c1,,9,TYR26;ASP37;PHE46;GLU54;VAL55;ILE56;TRP59;TYR82;ILE90,False,2.76,20.77,False,0.144,structures/76_1BL4_II260905082741174602145a_complex.pdb | |
| 76_1BL4_II260905082741174632342a,91,OC(c1ccc(-c2nn[nH]n2)nc1)c1cnn2cccc(Cc3ccnc4ccsc34)c12,O[C@@H](c1ccc(-c2nn[nH]n2)nc1)c1cnn2cccc(Cc3ccnc4ccsc34)c12,match,-10.3,0.322,440.49,3.19,117.77,0.423,2,8,5,32,6,6,0.091,0,c1cc(Cc2ccnc3ccsc23)c2c(Cc3ccc(-c4nn[nH]n4)nc3)cnn2c1,,11,TYR26;VAL36;ASP37;PHE46;GLU54;VAL55;ILE56;TRP59;TYR82;ILE90;PHE99,True,3.06,20.72,False,0.122,structures/76_1BL4_II260905082741174632342a_complex.pdb | |
| 76_1BL4_II260905082741174636674a,92,O=C([O-])CSc1n[nH]c(CC(O)c2cnn3cccc(Cc4ccnc5ccsc45)c23)n1,O=C([O-])CSc1n[nH]c(C[C@H](O)c2cnn3cccc(Cc4ccnc5ccsc45)c23)n1,match,-10.3,0.322,465.54,1.77,132.12,0.331,2,9,8,32,5,5,0.19,-1,c1cc(Cc2ccnc3ccsc23)c2c(CCc3ncn[nH]3)cnn2c1,,9,TYR26;ASP37;PHE46;VAL55;ILE56;TRP59;TYR82;HIS87;ILE90,False,3.0,20.77,False,0.126,structures/76_1BL4_II260905082741174636674a_complex.pdb | |
| 76_1BL4_II260905082741174640381a,93,Cc1cc(C(O)c2cnn3cccc(Cc4ccnc5ccsc45)c23)ccc1S(N)(=O)=O,Cc1cc([C@H](O)c2cnn3cccc(Cc4ccnc5ccsc45)c23)ccc1S(N)(=O)=O,match,-10.3,0.322,464.57,3.57,110.58,0.413,2,6,5,32,5,5,0.13,0,c1ccc(Cc2cnn3cccc(Cc4ccnc5ccsc45)c23)cc1,,9,TYR26;VAL36;ASP37;PHE46;VAL55;ILE56;TRP59;TYR82;ILE90,True,2.79,20.75,False,0.14,structures/76_1BL4_II260905082741174640381a_complex.pdb | |
| 76_1BL4_II260905082741174641554a,94,OC1CC(c2ccc(C(O)c3cnn4cccc(Cc5ccnc6ccsc56)c34)cc2)C1,O[C@@H](c1ccc([C@H]2C[C@@H](O)C2)cc1)c1cnn2cccc(Cc3ccnc4ccsc34)c12,match,-10.3,0.322,441.56,4.85,70.65,0.409,2,5,5,32,6,5,0.231,0,c1cc(Cc2ccnc3ccsc23)c2c(Cc3ccc(C4CCC4)cc3)cnn2c1,1,9,TYR26;ASP37;GLU54;VAL55;ILE56;TRP59;TYR82;ILE90;PHE99,False,3.12,20.75,False,0.136,structures/76_1BL4_II260905082741174641554a_complex.pdb | |
| 76_1BL4_II260905082741174658175a,95,Nc1cc(N)c2c(C(O)c3cnn4cccc(Cc5ccnc6ccsc56)c34)coc2n1,Nc1cc(N)c2c([C@H](O)c3cnn4cccc(Cc5ccnc6ccsc56)c34)coc2n1,match,-10.3,0.322,442.5,3.92,128.49,0.377,3,8,4,32,6,6,0.087,0,c1cnc2occ(Cc3cnn4cccc(Cc5ccnc6ccsc56)c34)c2c1,,8,TYR26;ASP37;PHE46;VAL55;ILE56;TRP59;TYR82;ILE90,False,2.88,20.83,False,0.113,structures/76_1BL4_II260905082741174658175a_complex.pdb | |
| 76_1BL4_II260905082741174659313a,96,CCc1c(C(O)c2cnn3cccc(Cc4ccnc5ccsc45)c23)cc(Cl)nc1C,CCc1c([C@H](O)c2cnn3cccc(Cc4ccnc5ccsc45)c23)cc(Cl)nc1C,match,-10.3,0.332,448.98,5.54,63.31,0.359,1,5,5,31,5,5,0.208,0,c1cc(Cc2ccnc3ccsc23)c2c(Cc3ccncc3)cnn2c1,3,9,TYR26;VAL36;ASP37;PHE46;VAL55;ILE56;TRP59;TYR82;ILE90,True,2.88,20.75,False,0.132,structures/76_1BL4_II260905082741174659313a_complex.pdb | |
| 76_1BL4_II260905082741174662357a,97,CC(C)(O)C[NH+]1CCC(C(O)c2cnn3cccc(Cc4ccnc5ccsc45)c23)CC1,CC(C)(O)C[NH+]1CCC([C@H](O)c2cnn3cccc(Cc4ccnc5ccsc45)c23)CC1,match,-10.3,0.322,451.62,2.63,75.09,0.421,3,5,6,32,5,4,0.44,1,c1cc(Cc2ccnc3ccsc23)c2c(CC3CC[NH2+]CC3)cnn2c1,,8,TYR26;VAL36;ASP37;VAL55;ILE56;TRP59;TYR82;ILE90,True,3.05,20.78,False,0.14,structures/76_1BL4_II260905082741174662357a_complex.pdb | |
| 76_1BL4_II260905082741174677956a,98,CC1Cc2cc(Cl)cc(C(O)c3cnn4cccc(Cc5ccnc6ccsc56)c34)c2O1,C[C@H]1Cc2cc(Cl)cc([C@H](O)c3cnn4cccc(Cc5ccnc6ccsc56)c34)c2O1,match,-10.3,0.322,461.97,5.59,59.65,0.379,1,5,4,32,6,5,0.2,0,c1cc2c(c(Cc3cnn4cccc(Cc5ccnc6ccsc56)c34)c1)OCC2,3,8,TYR26;ASP37;PHE46;VAL55;ILE56;TRP59;TYR82;ILE90,False,3.0,20.86,False,0.136,structures/76_1BL4_II260905082741174677956a_complex.pdb | |
| 76_1BL4_II260905082741174678268a,99,CN1CCSc2ccc(C(O)c3cnn4cccc(Cc5ccnc6ccsc56)c34)cc21,CN1CCSc2ccc([C@H](O)c3cnn4cccc(Cc5ccnc6ccsc56)c34)cc21,match,-10.3,0.322,458.61,5.16,53.66,0.403,1,6,4,32,6,5,0.2,0,c1cc(Cc2ccnc3ccsc23)c2c(Cc3ccc4c(c3)NCCS4)cnn2c1,,9,TYR26;ASP37;PHE46;GLU54;VAL55;ILE56;TRP59;TYR82;ILE90,False,2.9,20.76,False,0.148,structures/76_1BL4_II260905082741174678268a_complex.pdb | |
| 76_1BL4_II260905082741174679531a,100,C#CC[NH+]1CCOC(CC(O)c2cnn3cccc(Cc4ccnc5ccsc45)c23)C1,C#CC[NH+]1CCO[C@@H](C[C@H](O)c2cnn3cccc(Cc4ccnc5ccsc45)c23)C1,match,-10.3,0.332,433.56,1.88,64.09,0.456,2,5,6,31,5,4,0.333,1,c1cc(Cc2ccnc3ccsc23)c2c(CCC3C[NH2+]CCO3)cnn2c1,,10,TYR26;ASP37;PHE46;LYS47;PHE48;GLU54;VAL55;ILE56;TRP59;TYR82,False,3.03,20.72,False,0.117,structures/76_1BL4_II260905082741174679531a_complex.pdb | |
| 76_1BL4_II260905084156279048921a,101,CC(Cc1[nH]ncc1CO)[NH2+]c1nc2cccc(-c3ccnn3CC(C)(C)O)n2n1,C[C@H](Cc1[nH]ncc1CO)[NH2+]c1nc2cccc(-c3ccnn3CC(C)(C)O)n2n1,match,-10.3,0.343,411.49,0.41,133.76,0.332,4,6,8,30,4,4,0.4,1,c1cc(-c2ccn[nH]2)n2nc([NH2+]CCc3ccn[nH]3)nc2c1,,12,TYR26;VAL36;ASP37;PHE46;GLU54;VAL55;ILE56;TRP59;TYR82;ILE90;ILE91;PHE99,True,3.05,18.35,False,0.136,structures/76_1BL4_II260905084156279048921a_complex.pdb | |
| 76_1BL4_II260905075446777902057a,102,Cc1cc(C)c2[nH]c(C)c(-c3cccc4nc([NH2+]C(C)CCC[NH+](C)C)nn34)c2c1,Cc1cc(C)c2[nH]c(C)c(-c3cccc4nc([NH2+][C@@H](C)CCC[NH+](C)C)nn34)c2c1,match,-10.2,0.34,406.58,2.31,67.03,0.441,3,2,7,30,4,4,0.417,2,c1ccc2c(-c3cccc4ncnn34)c[nH]c2c1,,9,TYR26;ASP37;PHE46;GLU54;VAL55;ILE56;TRP59;TYR82;PHE99,False,3.03,17.88,False,0.138,structures/76_1BL4_II260905075446777902057a_complex.pdb | |
| 76_1BL4_II260905081546953231777a,103,CC(O)c1cccnc1Cc1cccc2nc(NCc3cccc(Cl)c3[O-])nn12,C[C@@H](O)c1cccnc1Cc1cccc2nc(NCc3cccc(Cl)c3[O-])nn12,match,-10.2,0.352,408.87,3.11,98.4,0.508,2,6,6,29,4,4,0.19,-1,c1ccc(CNc2nc3cccc(Cc4ccccn4)n3n2)cc1,,9,TYR26;VAL36;ASP37;GLU54;VAL55;ILE56;TRP59;TYR82;ILE90,True,2.59,20.64,False,0.111,structures/76_1BL4_II260905081546953231777a_complex.pdb | |
| 76_1BL4_II260905082741174601181a,104,Cc1[nH]nc2ccc(Cl)c(C(O)c3cnn4cccc(Cc5ccnc6ccsc56)c34)c12,Cc1[nH]nc2ccc(Cl)c([C@H](O)c3cnn4cccc(Cc5ccnc6ccsc56)c34)c12,match,-10.2,0.319,459.96,5.45,79.1,0.367,2,5,4,32,6,6,0.125,0,c1cc(Cc2cnn3cccc(Cc4ccnc5ccsc45)c23)c2c[nH]nc2c1,3,8,TYR26;ASP37;PHE46;VAL55;ILE56;TRP59;TYR82;ILE90,False,2.8,20.78,False,0.121,structures/76_1BL4_II260905082741174601181a_complex.pdb | |
| 76_1BL4_II260905082741174606392a,105,CCCC[NH+]1CCCC1CC(O)c1cnn2cccc(Cc3ccnc4ccsc34)c12,CCCC[NH+]1CCC[C@H]1C[C@H](O)c1cnn2cccc(Cc3ccnc4ccsc34)c12,match,-10.2,0.329,435.62,3.81,54.86,0.443,2,4,8,31,5,4,0.44,1,c1cc(Cc2ccnc3ccsc23)c2c(CCC3CCC[NH2+]3)cnn2c1,4,10,TYR26;VAL36;ASP37;PHE46;GLU54;VAL55;ILE56;TRP59;TYR82;ILE90,True,3.03,20.79,False,0.154,structures/76_1BL4_II260905082741174606392a_complex.pdb | |
| 76_1BL4_II260905082741174610411a,106,OC(c1cnn2cccc(Cc3ccnc4ccsc34)c12)C(c1ccc[nH]1)c1ccc[nH]1,O[C@H](c1cnn2cccc(Cc3ccnc4ccsc34)c12)C(c1ccc[nH]1)c1ccc[nH]1,match,-10.2,0.319,439.54,5.06,82.0,0.339,3,4,6,32,6,6,0.12,0,c1c[nH]c(C(Cc2cnn3cccc(Cc4ccnc5ccsc45)c23)c2ccc[nH]2)c1,1,9,TYR26;VAL36;ASP37;PHE46;VAL55;ILE56;TRP59;TYR82;ILE90,True,2.76,21.1,False,0.111,structures/76_1BL4_II260905082741174610411a_complex.pdb | |
| 76_1BL4_II260905082741174611038a,107,CCc1ccc([O-])c(C(O)c2cnn3cccc(Cc4ccnc5ccsc45)c23)c1[O-],CCc1ccc([O-])c([C@H](O)c2cnn3cccc(Cc4ccnc5ccsc45)c23)c1[O-],match,-10.2,0.329,429.5,3.33,96.54,0.462,1,6,5,31,5,5,0.167,-2,c1ccc(Cc2cnn3cccc(Cc4ccnc5ccsc45)c23)cc1,1,9,TYR26;ASP37;PHE46;GLU54;VAL55;ILE56;TRP59;TYR82;ILE90,False,3.11,20.76,False,0.136,structures/76_1BL4_II260905082741174611038a_complex.pdb | |
| 76_1BL4_II260905082741174611388a,108,CC(C)c1nc(C(O)c2cnn3cccc(Cc4ccnc5ccsc45)c23)cn1C1CC1,CC(C)c1nc([C@H](O)c2cnn3cccc(Cc4ccnc5ccsc45)c23)cn1C1CC1,match,-10.2,0.319,443.58,5.27,68.24,0.388,1,5,6,32,6,5,0.32,0,c1cc(Cc2ccnc3ccsc23)c2c(Cc3cn(C4CC4)cn3)cnn2c1,,8,TYR26;ASP37;PHE46;VAL55;ILE56;TRP59;TYR82;ILE90,False,2.8,20.99,False,0.139,structures/76_1BL4_II260905082741174611388a_complex.pdb | |
| 76_1BL4_II260905082741174617470a,109,OC(c1cnc2cccc(F)c2n1)c1cnn2cccc(Cc3ccnc4ccsc34)c12,O[C@@H](c1cnc2cccc(F)c2n1)c1cnn2cccc(Cc3ccnc4ccsc34)c12,match,-10.2,0.319,441.49,4.7,76.2,0.429,1,6,4,32,6,6,0.083,0,c1ccc2nc(Cc3cnn4cccc(Cc5ccnc6ccsc56)c34)cnc2c1,,10,TYR26;VAL36;ASP37;PHE46;GLU54;VAL55;ILE56;TRP59;TYR82;ILE90,True,2.85,20.7,False,0.116,structures/76_1BL4_II260905082741174617470a_complex.pdb | |
| 76_1BL4_II260905082741174633100a,110,CCCc1ncc(C(O)C(O)c2cnn3cccc(Cc4ccnc5ccsc45)c23)n1C,CCCc1ncc([C@@H](O)[C@H](O)c2cnn3cccc(Cc4ccnc5ccsc45)c23)n1C,match,-10.2,0.319,447.56,3.99,88.47,0.394,2,6,7,32,5,5,0.292,0,c1cc(Cc2ccnc3ccsc23)c2c(CCc3cnc[nH]3)cnn2c1,1,9,TYR26;VAL36;ASP37;PHE46;VAL55;ILE56;TRP59;TYR82;ILE90,True,2.86,20.99,False,0.147,structures/76_1BL4_II260905082741174633100a_complex.pdb | |
| 76_1BL4_II260905082741174633424a,111,NC(=O)c1cc(C(O)c2cnn3cccc(Cc4ccnc5ccsc45)c23)n(CCO)c1,NC(=O)c1cc([C@H](O)c2cnn3cccc(Cc4ccnc5ccsc45)c23)n(CCO)c1,match,-10.2,0.319,447.52,2.51,118.67,0.354,3,6,7,32,5,5,0.174,0,c1c[nH]c(Cc2cnn3cccc(Cc4ccnc5ccsc45)c23)c1,,9,TYR26;VAL36;ASP37;GLU54;VAL55;ILE56;TRP59;TYR82;ILE90,True,2.86,20.72,False,0.148,structures/76_1BL4_II260905082741174633424a_complex.pdb | |
| 76_1BL4_II260905082741174635526a,112,CCC(CS(=O)(=O)C1CCC1)C(O)c1cnn2cccc(Cc3ccnc4ccsc34)c12,CC[C@@H](CS(=O)(=O)C1CCC1)[C@H](O)c1cnn2cccc(Cc3ccnc4ccsc34)c12,match,-10.2,0.319,469.63,4.56,84.56,0.409,1,6,8,32,5,4,0.417,0,O=S(=O)(CCCc1cnn2cccc(Cc3ccnc4ccsc34)c12)C1CCC1,1,9,TYR26;ASP37;PHE46;GLU54;VAL55;ILE56;TRP59;TYR82;HIS87,False,2.78,20.95,False,0.176,structures/76_1BL4_II260905082741174635526a_complex.pdb | |
| 76_1BL4_II260905082741174637028a,113,Cc1nccc2c(C(O)c3cnn4cccc(Cc5ccnc6ccsc56)c34)cn(C)c12,Cc1nccc2c([C@H](O)c3cnn4cccc(Cc5ccnc6ccsc56)c34)cn(C)c12,match,-10.2,0.319,439.54,4.81,68.24,0.428,1,5,4,32,6,6,0.16,0,c1cc(Cc2ccnc3ccsc23)c2c(Cc3c[nH]c4cnccc34)cnn2c1,1,8,TYR26;ASP37;PHE46;VAL55;ILE56;TRP59;TYR82;ILE90,False,2.96,20.83,False,0.117,structures/76_1BL4_II260905082741174637028a_complex.pdb | |
| 76_1BL4_II260905082741174638705a,114,CCC(C[NH+]1CC(F)(F)C1)C(O)c1cnn2cccc(Cc3ccnc4ccsc34)c12,CC[C@@H](C[NH+]1CC(F)(F)C1)[C@H](O)c1cnn2cccc(Cc3ccnc4ccsc34)c12,match,-10.2,0.329,443.54,3.13,54.86,0.462,2,4,7,31,5,4,0.391,1,c1cc(Cc2ccnc3ccsc23)c2c(CCC[NH+]3CCC3)cnn2c1,1,10,TYR26;VAL36;ASP37;PHE46;VAL55;ILE56;TRP59;TYR82;HIS87;ILE90,True,2.98,20.9,False,0.14,structures/76_1BL4_II260905082741174638705a_complex.pdb | |
| 76_1BL4_II260905082741174644463a,115,CCn1c([O-])c(C(O)c2cnn3cccc(Cc4ccnc5ccsc45)c23)[nH]c1=O,CCn1c([O-])c([C@@H](O)c2cnn3cccc(Cc4ccnc5ccsc45)c23)[nH]c1=O,match,-10.2,0.34,420.47,2.2,111.27,0.453,2,6,5,30,5,5,0.19,-1,O=c1[nH]cc(Cc2cnn3cccc(Cc4ccnc5ccsc45)c23)[nH]1,,10,TYR26;VAL36;ASP37;PHE46;VAL55;ILE56;TRP59;TYR82;HIS87;ILE90,True,2.98,20.85,False,0.14,structures/76_1BL4_II260905082741174644463a_complex.pdb | |
| 76_1BL4_II260905082741174653689a,116,C=C(C1CC=C(C)CC1)C(O)C(O)c1cnn2cccc(Cc3ccnc4ccsc34)c12,C=C([C@H]1CC=C(C)CC1)[C@H](O)[C@H](O)c1cnn2cccc(Cc3ccnc4ccsc34)c12,match,-10.2,0.319,445.59,5.23,70.65,0.399,2,5,6,32,5,4,0.308,0,C=C(CCc1cnn2cccc(Cc3ccnc4ccsc34)c12)C1CC=CCC1,1,9,TYR26;ASP37;PHE46;GLU54;VAL55;ILE56;TRP59;TYR82;ILE90,False,2.98,20.83,False,0.138,structures/76_1BL4_II260905082741174653689a_complex.pdb | |
| 76_1BL4_II260905082741174653710a,117,COc1ccc(CCC(O)c2cnn3cccc(Cc4ccnc5ccsc45)c23)c(Cl)c1,COc1ccc(CC[C@H](O)c2cnn3cccc(Cc4ccnc5ccsc45)c23)c(Cl)c1,match,-10.2,0.319,463.99,5.86,59.65,0.328,1,5,7,32,5,5,0.2,0,c1ccc(CCCc2cnn3cccc(Cc4ccnc5ccsc45)c23)cc1,,11,TYR26;VAL36;PHE46;GLU54;VAL55;ILE56;TRP59;TYR82;ILE90;ILE91;PHE99,True,2.82,20.9,False,0.178,structures/76_1BL4_II260905082741174653710a_complex.pdb | |
| 76_1BL4_II260905082741174662547a,118,Cn1nc(C(=O)C(O)c2cnn3cccc(Cc4ccnc5ccsc45)c23)cc1C(=O)[O-],Cn1nc(C(=O)[C@H](O)c2cnn3cccc(Cc4ccnc5ccsc45)c23)cc1C(=O)[O-],match,-10.2,0.319,446.47,1.55,125.44,0.392,1,8,6,32,5,5,0.136,-1,O=C(Cc1cnn2cccc(Cc3ccnc4ccsc34)c12)c1cc[nH]n1,,10,TYR26;VAL36;PHE46;GLU54;VAL55;ILE56;TRP59;TYR82;ILE90;PHE99,True,2.53,20.73,False,0.16,structures/76_1BL4_II260905082741174662547a_complex.pdb | |
| 76_1BL4_II260905082741174677351a,119,OC(CCCCc1nccs1)c1cnn2cccc(Cc3ccnc4ccsc34)c12,O[C@@H](CCCCc1nccs1)c1cnn2cccc(Cc3ccnc4ccsc34)c12,match,-10.2,0.34,434.59,5.44,63.31,0.33,1,6,8,30,5,5,0.261,0,c1cc(Cc2ccnc3ccsc23)c2c(CCCCCc3nccs3)cnn2c1,1,10,TYR26;VAL36;ASP37;PHE46;GLU54;VAL55;ILE56;TRP59;TYR82;ILE90,True,3.06,20.75,False,0.13,structures/76_1BL4_II260905082741174677351a_complex.pdb | |
| 76_1BL4_II260905082741174677579a,120,[O-]c1cnc2[nH]cc(C(O)c3cnn4cccc(Cc5ccnc6ccsc56)c34)c2c1,[O-]c1cnc2[nH]cc([C@H](O)c3cnn4cccc(Cc5ccnc6ccsc56)c34)c2c1,match,-10.2,0.329,426.48,3.57,102.16,0.449,2,6,4,31,6,6,0.087,-1,c1cnc2[nH]cc(Cc3cnn4cccc(Cc5ccnc6ccsc56)c34)c2c1,,10,TYR26;VAL36;ASP37;PHE46;GLU54;VAL55;ILE56;TRP59;TYR82;ILE90,True,3.09,20.78,False,0.115,structures/76_1BL4_II260905082741174677579a_complex.pdb | |
| 76_1BL4_II260905082741174679924a,121,O=c1cccc(CC(O)c2cnn3cccc(Cc4ccnc5ccsc45)c23)o1,O=c1cccc(C[C@H](O)c2cnn3cccc(Cc4ccnc5ccsc45)c23)o1,match,-10.2,0.352,403.46,3.76,80.63,0.483,1,6,5,29,5,5,0.136,0,O=c1cccc(CCc2cnn3cccc(Cc4ccnc5ccsc45)c23)o1,1,9,TYR26;VAL36;ASP37;PHE46;VAL55;ILE56;TRP59;TYR82;ILE90,True,3.03,20.79,False,0.127,structures/76_1BL4_II260905082741174679924a_complex.pdb | |
| 76_1BL4_II260905082741174682844a,122,CCCCc1cn(CC(O)c2cnn3cccc(Cc4ccnc5ccsc45)c23)nn1,CCCCc1cn(C[C@@H](O)c2cnn3cccc(Cc4ccnc5ccsc45)c23)nn1,match,-10.2,0.329,432.55,4.2,81.13,0.397,1,6,8,31,5,5,0.304,0,c1cc(Cc2ccnc3ccsc23)c2c(CCn3ccnn3)cnn2c1,4,9,TYR26;ASP37;PHE46;VAL55;ILE56;TRP59;TYR82;HIS87;ILE90,False,3.04,20.72,False,0.139,structures/76_1BL4_II260905082741174682844a_complex.pdb | |
| 76_1BL4_II260905084156279044725a,123,CC(C)(O)Cn1nccc1-c1cccc2nc(NCC3CC4CC4[NH2+]3)nn12,CC(C)(O)Cn1nccc1-c1cccc2nc(NC[C@H]3C[C@H]4C[C@H]4[NH2+]3)nn12,match,-10.2,0.378,368.47,0.5,96.88,0.589,3,5,6,27,5,3,0.526,1,c1cc(-c2ccn[nH]2)n2nc(NCC3CC4CC4[NH2+]3)nc2c1,,10,TYR26;VAL36;ASP37;PHE46;VAL55;ILE56;TRP59;TYR82;ILE90;PHE99,True,2.99,18.67,False,0.111,structures/76_1BL4_II260905084156279044725a_complex.pdb | |
| 76_1BL4_II2609050757405843111206a,124,O=C1NCC2(CC2)c2cc(-c3ccnc4ccccc34)cc([NH2+]C(Cc3ccsc3)C(=O)[O-])c21,O=C1NCC2(CC2)c2cc(-c3ccnc4ccccc34)cc([NH2+][C@@H](Cc3ccsc3)C(=O)[O-])c21,match,-10.1,0.297,469.57,2.29,98.73,0.423,2,5,6,34,6,4,0.222,0,O=C1NCC2(CC2)c2cc(-c3ccnc4ccccc34)cc([NH2+]CCc3ccsc3)c21,,8,ASP37;PHE46;VAL55;ILE56;TRP59;TYR82;HIS87;ILE90,False,3.03,20.75,False,0.118,structures/76_1BL4_II2609050757405843111206a_complex.pdb | |
| 76_1BL4_II260905080646011957975a,125,CC1(CNc2nc3cccc(Cc4c(CO)ccc(F)c4F)n3n2)CCCCC1,CC1(CNc2nc3cccc(Cc4c(CO)ccc(F)c4F)n3n2)CCCCC1,match,-10.1,0.348,400.47,4.47,62.45,0.641,2,4,6,29,4,3,0.455,0,c1ccc(Cc2cccc3nc(NCC4CCCCC4)nn23)cc1,2,6,VAL55;ILE56;TRP59;TYR82;ILE90;PHE99,False,3.09,18.26,False,0.103,structures/76_1BL4_II260905080646011957975a_complex.pdb | |
| 76_1BL4_II260905080646011972011a,126,Cn1nc(C2CC2)cc1CNc1nc2cccc(Cc3c(CO)ccc(F)c3F)n2n1,Cn1nc(C2CC2)cc1CNc1nc2cccc(Cc3c(CO)ccc(F)c3F)n2n1,match,-10.1,0.326,424.46,3.31,80.27,0.476,2,5,7,31,5,4,0.318,0,c1ccc(Cc2cccc3nc(NCc4cc(C5CC5)n[nH]4)nn23)cc1,2,12,TYR26;VAL36;ASP37;PHE46;VAL55;ILE56;TRP59;TYR82;HIS87;ILE90;ILE91;PHE99,True,2.73,20.47,False,0.118,structures/76_1BL4_II260905080646011972011a_complex.pdb | |
| 76_1BL4_II260905081546953238697a,127,CC(O)c1cccnc1Cc1cccc2nc(NCCc3ccsc3)nn12,C[C@H](O)c1cccnc1Cc1cccc2nc(NCCc3ccsc3)nn12,match,-10.1,0.374,379.49,3.48,75.34,0.514,2,6,7,27,4,4,0.25,0,c1ccc(Cc2cccc3nc(NCCc4ccsc4)nn23)nc1,,9,TYR26;ASP37;ARG42;PHE46;VAL55;ILE56;TRP59;TYR82;ILE90,False,2.78,19.02,False,0.129,structures/76_1BL4_II260905081546953238697a_complex.pdb | |
| 76_1BL4_II260905081546953247969a,128,C=CC[NH+]1CCN(Nc2nc3cccc(Cc4ncccc4C(C)O)n3n2)C(=O)C1,C=CC[NH+]1CCN(Nc2nc3cccc(Cc4ncccc4[C@H](C)O)n3n2)C(=O)C1,match,-10.1,0.337,408.49,0.01,100.09,0.476,3,6,7,30,4,3,0.333,1,O=C1C[NH2+]CCN1Nc1nc2cccc(Cc3ccccn3)n2n1,,9,TYR26;VAL36;ASP37;PHE46;GLU54;VAL55;ILE56;TRP59;TYR82,True,3.01,20.75,False,0.12,structures/76_1BL4_II260905081546953247969a_complex.pdb | |
| 76_1BL4_II260905082741174604289a,129,OCC(CO)n1cc(C(O)c2cnn3cccc(Cc4ccnc5ccsc45)c23)cn1,OCC(CO)n1cc([C@H](O)c2cnn3cccc(Cc4ccnc5ccsc45)c23)cn1,match,-10.1,0.326,435.51,2.34,108.7,0.362,3,7,7,31,5,5,0.227,0,c1cc(Cc2ccnc3ccsc23)c2c(Cc3cn[nH]c3)cnn2c1,1,8,TYR26;ASP37;PHE46;GLU54;VAL55;ILE56;TRP59;TYR82,False,3.13,20.83,False,0.119,structures/76_1BL4_II260905082741174604289a_complex.pdb | |
| 76_1BL4_II260905082741174607440a,130,CC[NH+]1CC[NH+](CCC(O)c2cnn3cccc(Cc4ccnc5ccsc45)c23)S1(=O)=O,CC[NH+]1CC[NH+](CC[C@H](O)c2cnn3cccc(Cc4ccnc5ccsc45)c23)S1(=O)=O,match,-10.1,0.316,473.62,0.01,93.44,0.352,3,6,7,32,5,4,0.364,2,O=S1(=O)[NH2+]CC[NH+]1CCCc1cnn2cccc(Cc3ccnc4ccsc34)c12,,12,TYR26;VAL36;ASP37;ARG42;PHE46;GLU54;VAL55;ILE56;TRP59;TYR82;ILE90;PHE99,True,2.67,20.41,False,0.151,structures/76_1BL4_II260905082741174607440a_complex.pdb | |
| 76_1BL4_II260905082741174609245a,131,Cc1c(C(O)c2cnn3cccc(Cc4ccnc5ccsc45)c23)n(C)n(C)c1=O,Cc1c([C@H](O)c2cnn3cccc(Cc4ccnc5ccsc45)c23)n(C)n(C)c1=O,match,-10.1,0.337,419.51,2.96,77.35,0.486,1,5,4,30,5,5,0.227,0,O=c1cc(Cc2cnn3cccc(Cc4ccnc5ccsc45)c23)[nH][nH]1,1,9,TYR26;VAL36;ASP37;PHE46;VAL55;ILE56;TRP59;TYR82;ILE90,True,2.75,20.76,False,0.127,structures/76_1BL4_II260905082741174609245a_complex.pdb | |
| 76_1BL4_II260905082741174617794a,132,CCCc1ncc(CC(O)c2cnn3cccc(Cc4ccnc5ccsc45)c23)cn1,CCCc1ncc(C[C@@H](O)c2cnn3cccc(Cc4ccnc5ccsc45)c23)cn1,match,-10.1,0.326,429.55,4.55,76.2,0.411,1,6,7,31,5,5,0.25,0,c1cc(Cc2ccnc3ccsc23)c2c(CCc3cncnc3)cnn2c1,1,10,TYR26;VAL36;ASP37;PHE46;GLU54;VAL55;ILE56;TRP59;TYR82;ILE90,True,2.88,20.91,False,0.148,structures/76_1BL4_II260905082741174617794a_complex.pdb | |
| 76_1BL4_II260905082741174618126a,133,CCc1[nH]c(=O)nc(N)c1C(O)c1cnn2cccc(Cc3ccnc4ccsc34)c12,CCc1[nH]c(=O)nc(N)c1[C@H](O)c1cnn2cccc(Cc3ccnc4ccsc34)c12,match,-10.1,0.326,432.51,2.84,122.19,0.393,3,7,5,31,5,5,0.182,0,O=c1ncc(Cc2cnn3cccc(Cc4ccnc5ccsc45)c23)c[nH]1,,9,TYR26;VAL36;ASP37;PHE46;VAL55;ILE56;TRP59;TYR82;ILE90,True,2.69,20.89,False,0.129,structures/76_1BL4_II260905082741174618126a_complex.pdb | |
| 76_1BL4_II260905082741174626239a,134,CC(O)Cc1n[nH]c(C(O)c2cnn3cccc(Cc4ccnc5ccsc45)c23)n1,C[C@H](O)Cc1n[nH]c([C@H](O)c2cnn3cccc(Cc4ccnc5ccsc45)c23)n1,match,-10.1,0.337,420.5,2.66,112.22,0.389,3,7,6,30,5,5,0.238,0,c1cc(Cc2ccnc3ccsc23)c2c(Cc3ncn[nH]3)cnn2c1,,9,TYR26;ASP37;PHE46;GLU54;VAL55;ILE56;TRP59;TYR82;ILE90,False,2.91,20.84,False,0.124,structures/76_1BL4_II260905082741174626239a_complex.pdb | |
| 76_1BL4_II260905082741174633066a,135,CC1(O)COCCC1C(O)c1cnn2cccc(Cc3ccnc4ccsc34)c12,C[C@]1(O)COCC[C@@H]1[C@H](O)c1cnn2cccc(Cc3ccnc4ccsc34)c12,match,-10.1,0.348,409.51,3.36,79.88,0.54,2,6,4,29,5,4,0.364,0,c1cc(Cc2ccnc3ccsc23)c2c(CC3CCOCC3)cnn2c1,,9,TYR26;VAL36;ASP37;PHE46;VAL55;ILE56;TRP59;TYR82;ILE90,True,2.83,20.91,False,0.14,structures/76_1BL4_II260905082741174633066a_complex.pdb | |
| 76_1BL4_II260905082741174650088a,136,OC(c1ncccc1C1=CCCC1)c1cnn2cccc(Cc3ccnc4ccsc34)c12,O[C@H](c1ncccc1C1=CCCC1)c1cnn2cccc(Cc3ccnc4ccsc34)c12,match,-10.1,0.316,438.56,5.58,63.31,0.389,1,5,5,32,6,5,0.192,0,C1=C(c2cccnc2Cc2cnn3cccc(Cc4ccnc5ccsc45)c23)CCC1,,9,TYR26;ASP37;PHE46;VAL55;ILE56;TRP59;TYR82;HIS87;ILE90,False,3.05,20.65,False,0.131,structures/76_1BL4_II260905082741174650088a_complex.pdb | |
| 76_1BL4_II260905082741174651134a,137,Nc1cn2cc(C(O)c3cnn4cccc(Cc5ccnc6ccsc56)c34)ccc2n1,Nc1cn2cc([C@H](O)c3cnn4cccc(Cc5ccnc6ccsc56)c34)ccc2n1,match,-10.1,0.326,426.51,3.85,93.74,0.447,2,6,4,31,6,6,0.087,0,c1cc(Cc2ccnc3ccsc23)c2c(Cc3ccc4nccn4c3)cnn2c1,1,10,TYR26;ASP37;PHE46;GLU54;VAL55;ILE56;TRP59;TYR82;ILE90;PHE99,False,3.02,20.73,False,0.115,structures/76_1BL4_II260905082741174651134a_complex.pdb | |
| 76_1BL4_II260905082741174661603a,138,OC(c1cccnc1)C(O)c1cnn2cccc(Cc3ccnc4ccsc34)c12,O[C@H](c1cccnc1)[C@H](O)c1cnn2cccc(Cc3ccnc4ccsc34)c12,match,-10.1,0.348,402.48,3.7,83.54,0.468,2,6,5,29,5,5,0.136,0,c1cncc(CCc2cnn3cccc(Cc4ccnc5ccsc45)c23)c1,1,9,TYR26;VAL36;ASP37;PHE46;VAL55;ILE56;TRP59;TYR82;ILE90,True,2.91,20.86,False,0.135,structures/76_1BL4_II260905082741174661603a_complex.pdb | |
| 76_1BL4_II260905082741174672679a,139,CC1(C[NH2+]CC(O)c2cnn3cccc(Cc4ccnc5ccsc45)c23)CCOCC1,CC1(C[NH2+]C[C@@H](O)c2cnn3cccc(Cc4ccnc5ccsc45)c23)CCOCC1,match,-10.1,0.326,437.59,2.95,76.26,0.466,2,5,7,31,5,4,0.417,1,c1cc(Cc2ccnc3ccsc23)c2c(CC[NH2+]CC3CCOCC3)cnn2c1,,10,TYR26;VAL36;ASP37;PHE46;VAL55;ILE56;TRP59;TYR82;HIS87;ILE90,True,3.15,19.99,False,0.121,structures/76_1BL4_II260905082741174672679a_complex.pdb | |
| 76_1BL4_II260905082741174676449a,140,OC(c1cc(Br)cc2[nH]ncc12)c1cnn2cccc(Cc3ccnc4ccsc34)c12,O[C@@H](c1cc(Br)cc2[nH]ncc12)c1cnn2cccc(Cc3ccnc4ccsc34)c12,match,-10.1,0.326,490.39,5.26,79.1,0.354,2,5,4,31,6,6,0.087,0,c1cc(Cc2cnn3cccc(Cc4ccnc5ccsc45)c23)c2cn[nH]c2c1,,9,TYR26;VAL36;ASP37;PHE46;VAL55;ILE56;TRP59;TYR82;ILE90,True,2.94,20.85,False,0.114,structures/76_1BL4_II260905082741174676449a_complex.pdb | |
| 76_1BL4_II260905082741174678694a,141,C[NH2+]C(CC(N)=O)C(O)c1cnn2cccc(Cc3ccnc4ccsc34)c12,C[NH2+][C@@H](CC(N)=O)[C@H](O)c1cnn2cccc(Cc3ccnc4ccsc34)c12,match,-10.1,0.361,396.5,1.01,110.12,0.433,3,5,7,28,4,4,0.25,1,c1cc(Cc2ccnc3ccsc23)c2ccnn2c1,1,10,TYR26;VAL36;ASP37;PHE46;VAL55;ILE56;TRP59;TYR82;HIS87;ILE90,True,2.97,20.87,False,0.145,structures/76_1BL4_II260905082741174678694a_complex.pdb | |
| 76_1BL4_II260905082741174679665a,142,Cc1c([O-])c(C(O)c2cnn3cccc(Cc4ccnc5ccsc45)c23)c([O-])n1C(C)C,Cc1c([O-])c([C@H](O)c2cnn3cccc(Cc4ccnc5ccsc45)c23)c([O-])n1C(C)C,match,-10.1,0.316,446.53,3.45,101.47,0.446,1,6,5,32,5,5,0.25,-2,c1cc(Cc2ccnc3ccsc23)c2c(Cc3cc[nH]c3)cnn2c1,,9,TYR26;VAL36;ASP37;PHE46;VAL55;ILE56;TRP59;TYR82;ILE90,True,3.01,20.75,False,0.125,structures/76_1BL4_II260905082741174679665a_complex.pdb | |
| 76_1BL4_II260905084156279021907a,143,CC[NH+]1CCC(C(C)[NH2+]c2nc3cccc(-c4ccnn4CC(C)(C)O)n3n2)CC1,CC[NH+]1CCC([C@H](C)[NH2+]c2nc3cccc(-c4ccnn4CC(C)(C)O)n3n2)CC1,match,-10.1,0.337,413.57,0.26,89.29,0.518,3,4,7,30,4,3,0.591,2,c1cc(-c2ccn[nH]2)n2nc([NH2+]CC3CC[NH2+]CC3)nc2c1,,9,TYR26;ASP37;PHE46;GLN53;GLU54;VAL55;ILE56;TRP59;TYR82,False,2.65,20.8,False,0.148,structures/76_1BL4_II260905084156279021907a_complex.pdb | |
| 76_1BL4_II260905084156279056057a,144,CC(CCc1ccco1)[NH2+]c1nc2cccc(-c3ccnn3CC(C)(C)O)n2n1,C[C@H](CCc1ccco1)[NH2+]c1nc2cccc(-c3ccnn3CC(C)(C)O)n2n1,match,-10.1,0.348,395.49,2.17,97.99,0.476,2,5,8,29,4,4,0.381,1,c1coc(CCC[NH2+]c2nc3cccc(-c4ccn[nH]4)n3n2)c1,,9,TYR26;ASP37;PHE46;VAL55;ILE56;TRP59;TYR82;ILE90;ILE91,False,3.1,17.09,False,0.14,structures/76_1BL4_II260905084156279056057a_complex.pdb | |
| 76_1BL4_II260905075740584357789a,145,O=C1NCC2(CC2)c2cc(-c3ccnc4ccccc34)cc(CC(O)c3cc([O-])cc([O-])c3)c21,O=C1NCC2(CC2)c2cc(-c3ccnc4ccccc34)cc(C[C@@H](O)c3cc([O-])cc([O-])c3)c21,match,-10.0,0.294,450.49,3.1,108.34,0.497,2,5,4,34,6,4,0.214,-2,O=C1NCC2(CC2)c2cc(-c3ccnc4ccccc34)cc(CCc3ccccc3)c21,,9,ASP37;PHE46;LYS47;GLU54;VAL55;ILE56;TRP59;TYR82;ILE90,False,3.05,20.76,False,0.099,structures/76_1BL4_II260905075740584357789a_complex.pdb | |
| 76_1BL4_II260905080646011917459a,146,CC(Cc1nocc1CO)[NH2+]c1nc2cccc(Cc3c(CO)ccc(F)c3F)n2n1,C[C@@H](Cc1nocc1CO)[NH2+]c1nc2cccc(Cc3c(CO)ccc(F)c3F)n2n1,match,-10.0,0.323,430.44,1.4,113.29,0.389,3,6,8,31,4,4,0.286,1,c1ccc(Cc2cccc3nc([NH2+]CCc4ccon4)nn23)cc1,5,9,TYR26;PHE46;GLU54;VAL55;ILE56;TRP59;TYR82;ILE90;PHE99,False,2.97,20.78,False,0.128,structures/76_1BL4_II260905080646011917459a_complex.pdb | |
| 76_1BL4_II260905081546953200619a,147,CC(O)c1cccnc1Cc1cccc2nc(NN3CC[NH+](S(C)(=O)=O)CC3=O)nn12,C[C@H](O)c1cccnc1Cc1cccc2nc(NN3CC[NH+](S(C)(=O)=O)CC3=O)nn12,match,-10.0,0.323,446.51,-1.22,134.23,0.429,3,8,6,31,4,3,0.368,1,O=C1C[NH2+]CCN1Nc1nc2cccc(Cc3ccccn3)n2n1,,10,TYR26;VAL36;ASP37;GLU54;VAL55;ILE56;TRP59;TYR82;ILE90;ILE91,True,2.76,20.7,False,0.122,structures/76_1BL4_II260905081546953200619a_complex.pdb | |
| 76_1BL4_II260905081546953242803a,148,CCC([NH2+]c1nc2cccc(Cc3ncccc3C(C)O)n2n1)c1ncccc1OC,CC[C@H]([NH2+]c1nc2cccc(Cc3ncccc3[C@H](C)O)n2n1)c1ncccc1OC,match,-10.0,0.323,419.51,2.52,102.04,0.455,2,6,8,31,4,4,0.304,1,c1ccc(C[NH2+]c2nc3cccc(Cc4ccccn4)n3n2)nc1,,10,TYR26;VAL36;GLU54;VAL55;ILE56;TRP59;TYR82;HIS87;ILE90;PHE99,True,2.97,20.39,False,0.189,structures/76_1BL4_II260905081546953242803a_complex.pdb | |
| 76_1BL4_II260905081546953243464a,149,CCc1sc(CNc2nc3cccc(Cc4ncccc4C(C)O)n3n2)nc1C,CCc1sc(CNc2nc3cccc(Cc4ncccc4[C@@H](C)O)n3n2)nc1C,match,-10.0,0.345,408.53,3.71,88.23,0.485,2,7,7,29,4,4,0.333,0,c1ccc(Cc2cccc3nc(NCc4nccs4)nn23)nc1,,11,TYR26;PHE46;GLU54;VAL55;ILE56;ARG57;TRP59;ALA81;TYR82;ILE90;ILE91,False,2.72,15.14,False,0.119,structures/76_1BL4_II260905081546953243464a_complex.pdb | |
| 76_1BL4_II260905082741174602796a,150,Cc1sc(CC(N)=O)nc1C(O)c1cnn2cccc(Cc3ccnc4ccsc34)c12,Cc1sc(CC(N)=O)nc1[C@H](O)c1cnn2cccc(Cc3ccnc4ccsc34)c12,match,-10.0,0.323,449.56,3.41,106.4,0.413,2,7,6,31,5,5,0.182,0,c1cc(Cc2ccnc3ccsc23)c2c(Cc3cscn3)cnn2c1,3,11,TYR26;VAL36;ASP37;PHE46;LYS47;GLU54;VAL55;ILE56;TRP59;TYR82;ILE90,True,2.96,20.69,False,0.139,structures/76_1BL4_II260905082741174602796a_complex.pdb | |
| 76_1BL4_II260905082741174608670a,151,CN1CC(C(=O)C(O)c2cnn3cccc(Cc4ccnc5ccsc45)c23)CCC1=O,CN1C[C@H](C(=O)[C@H](O)c2cnn3cccc(Cc4ccnc5ccsc45)c23)CCC1=O,match,-10.0,0.323,434.52,3.01,87.8,0.522,1,6,5,31,5,4,0.304,0,O=C1CCC(C(=O)Cc2cnn3cccc(Cc4ccnc5ccsc45)c23)CN1,,9,TYR26;VAL36;ASP37;PHE46;VAL55;ILE56;TRP59;TYR82;ILE90,True,2.77,20.89,False,0.167,structures/76_1BL4_II260905082741174608670a_complex.pdb | |
| 76_1BL4_II260905082741174611074a,152,OC(C[NH+]1CC[NH2+]CC1C1CCC1)c1cnn2cccc(Cc3ccnc4ccsc34)c12,O[C@@H](C[NH+]1CC[NH2+]C[C@@H]1C1CCC1)c1cnn2cccc(Cc3ccnc4ccsc34)c12,match,-10.0,0.312,449.62,1.2,71.47,0.414,3,4,6,32,6,4,0.44,2,c1cc(Cc2ccnc3ccsc23)c2c(CC[NH+]3CC[NH2+]CC3C3CCC3)cnn2c1,,8,TYR26;ASP37;PHE46;VAL55;ILE56;TRP59;TYR82;ILE90,False,3.07,20.82,False,0.135,structures/76_1BL4_II260905082741174611074a_complex.pdb | |
| 76_1BL4_II260905082741174617761a,153,CC(C)([NH3+])Cc1ccc(C(O)c2cnn3cccc(Cc4ccnc5ccsc45)c23)cc1,CC(C)([NH3+])Cc1ccc([C@H](O)c2cnn3cccc(Cc4ccnc5ccsc45)c23)cc1,match,-10.0,0.312,443.6,4.18,78.06,0.413,2,4,6,32,5,5,0.231,1,c1ccc(Cc2cnn3cccc(Cc4ccnc5ccsc45)c23)cc1,1,10,TYR26;VAL36;ASP37;PHE46;VAL55;ILE56;TRP59;TYR82;ILE90;PHE99,True,2.7,20.67,False,0.145,structures/76_1BL4_II260905082741174617761a_complex.pdb | |
| 76_1BL4_II260905082741174626043a,154,CC1C(C(O)c2cnn3cccc(Cc4ccnc5ccsc45)c23)C(=O)N1O,C[C@H]1[C@H]([C@H](O)c2cnn3cccc(Cc4ccnc5ccsc45)c23)C(=O)N1O,match,-10.0,0.357,394.46,2.8,90.96,0.41,2,6,4,28,5,4,0.25,0,O=C1NCC1Cc1cnn2cccc(Cc3ccnc4ccsc34)c12,1,8,TYR26;ASP37;PHE46;VAL55;ILE56;TRP59;TYR82;ILE90,False,2.99,20.84,False,0.157,structures/76_1BL4_II260905082741174626043a_complex.pdb | |
| 76_1BL4_II260905082741174637000a,155,Cn1nccc1C(C)(C)C(O)c1cnn2cccc(Cc3ccnc4ccsc34)c12,Cn1nccc1C(C)(C)[C@H](O)c1cnn2cccc(Cc3ccnc4ccsc34)c12,match,-10.0,0.333,417.54,4.28,68.24,0.463,1,5,5,30,5,5,0.261,0,c1cc(Cc2ccnc3ccsc23)c2c(CCc3ccn[nH]3)cnn2c1,1,10,TYR26;VAL36;ASP37;PHE46;GLU54;VAL55;ILE56;TRP59;TYR82;ILE90,True,2.96,20.96,False,0.119,structures/76_1BL4_II260905082741174637000a_complex.pdb | |
| 76_1BL4_II260905082741174639224a,156,CCn1nc(C(O)c2cnn3cccc(Cc4ccnc5ccsc45)c23)nc1C(C)[NH2+]C,CCn1nc([C@H](O)c2cnn3cccc(Cc4ccnc5ccsc45)c23)nc1[C@@H](C)[NH2+]C,match,-10.0,0.312,448.58,2.48,97.74,0.399,2,6,7,32,5,5,0.304,1,c1cc(Cc2ccnc3ccsc23)c2c(Cc3nc[nH]n3)cnn2c1,,9,TYR26;VAL36;ASP37;PHE46;VAL55;ILE56;TRP59;TYR82;ILE90,True,2.72,20.86,False,0.12,structures/76_1BL4_II260905082741174639224a_complex.pdb | |
| 76_1BL4_II260905082741174641811a,157,C[NH2+]Cc1ccc(Cl)cc1C(O)c1cnn2cccc(Cc3ccnc4ccsc34)c12,C[NH2+]Cc1ccc(Cl)cc1[C@H](O)c1cnn2cccc(Cc3ccnc4ccsc34)c12,match,-10.0,0.323,449.99,3.96,67.03,0.412,2,4,6,31,5,5,0.167,1,c1ccc(Cc2cnn3cccc(Cc4ccnc5ccsc45)c23)cc1,3,9,TYR26;VAL36;ASP37;PHE46;VAL55;ILE56;TRP59;TYR82;ILE90,True,2.92,20.76,False,0.124,structures/76_1BL4_II260905082741174641811a_complex.pdb | |
| 76_1BL4_II260905082741174646193a,158,[O-]c1cc2c(C(O)c3cnn4cccc(Cc5ccnc6ccsc56)c34)ncnc2[nH]1,[O-]c1cc2c([C@H](O)c3cnn4cccc(Cc5ccnc6ccsc56)c34)ncnc2[nH]1,match,-10.0,0.323,427.47,2.96,115.05,0.447,2,7,4,31,6,6,0.091,-1,c1cc(Cc2ccnc3ccsc23)c2c(Cc3ncnc4[nH]ccc34)cnn2c1,,8,TYR26;ASP37;PHE46;VAL55;ILE56;TRP59;TYR82;ILE90,False,3.0,20.74,False,0.113,structures/76_1BL4_II260905082741174646193a_complex.pdb | |
| 76_1BL4_II260905082741174648542a,159,OC(CCCOC(F)F)c1cnn2cccc(Cc3ccnc4ccsc34)c12,O[C@@H](CCCOC(F)F)c1cnn2cccc(Cc3ccnc4ccsc34)c12,match,-10.0,0.357,403.45,4.59,59.65,0.437,1,5,8,28,4,4,0.3,0,c1cc(Cc2ccnc3ccsc23)c2ccnn2c1,1,11,TYR26;VAL36;ASP37;PHE46;GLU54;VAL55;ILE56;TRP59;TYR82;ILE90;PHE99,True,3.03,21.03,False,0.129,structures/76_1BL4_II260905082741174648542a_complex.pdb | |
| 76_1BL4_II260905082741174648986a,160,OCC[NH2+]CC1CCC(C(O)c2cnn3cccc(Cc4ccnc5ccsc45)c23)CC1,OCC[NH2+]C[C@H]1CC[C@@H]([C@H](O)c2cnn3cccc(Cc4ccnc5ccsc45)c23)CC1,match,-10.0,0.312,451.62,2.93,87.26,0.36,3,5,8,32,5,4,0.44,1,c1cc(Cc2ccnc3ccsc23)c2c(CC3CCCCC3)cnn2c1,,9,TYR26;ASP37;PHE46;GLU54;VAL55;ILE56;TRP59;TYR82;ILE90,False,2.77,20.73,False,0.142,structures/76_1BL4_II260905082741174648986a_complex.pdb | |
| 76_1BL4_II260905082741174666920a,161,CCC([NH2+]C1CC=CC1)C(O)c1cnn2cccc(Cc3ccnc4ccsc34)c12,CC[C@H]([NH2+]C1CC=CC1)[C@H](O)c1cnn2cccc(Cc3ccnc4ccsc34)c12,match,-10.0,0.333,419.57,3.63,67.03,0.45,2,4,7,30,5,4,0.333,1,C1=CCC([NH2+]CCc2cnn3cccc(Cc4ccnc5ccsc45)c23)C1,1,10,TYR26;VAL36;ASP37;PHE46;GLU54;VAL55;ILE56;TRP59;TYR82;ILE90,True,2.45,20.89,True,0.153,structures/76_1BL4_II260905082741174666920a_complex.pdb | |
| 76_1BL4_II260905082741174668159a,162,OC(c1coc(C2CCOCC2)n1)c1cnn2cccc(Cc3ccnc4ccsc34)c12,O[C@@H](c1coc(C2CCOCC2)n1)c1cnn2cccc(Cc3ccnc4ccsc34)c12,match,-10.0,0.312,446.53,4.5,85.68,0.428,1,7,5,32,6,5,0.292,0,c1cc(Cc2ccnc3ccsc23)c2c(Cc3coc(C4CCOCC4)n3)cnn2c1,,8,TYR26;ASP37;PHE46;VAL55;ILE56;TRP59;TYR82;ILE90,False,2.93,20.73,False,0.148,structures/76_1BL4_II260905082741174668159a_complex.pdb | |
| 76_1BL4_II260905082741174669189a,163,Cc1cc(C)c2c(C(O)c3cnn4cccc(Cc5ccnc6ccsc56)c34)[nH]nc2n1,Cc1cc(C)c2c([C@H](O)c3cnn4cccc(Cc5ccnc6ccsc56)c34)[nH]nc2n1,match,-10.0,0.312,440.53,4.5,91.99,0.421,2,6,4,32,6,6,0.167,0,c1cnc2n[nH]c(Cc3cnn4cccc(Cc5ccnc6ccsc56)c34)c2c1,,11,TYR26;VAL36;PHE46;GLU54;VAL55;ILE56;TRP59;TYR82;ILE90;ILE91;PHE99,True,2.89,20.71,False,0.129,structures/76_1BL4_II260905082741174669189a_complex.pdb | |
| 76_1BL4_II260905082741174673940a,164,[O-]c1ccc(C=CCO)cc1C(O)c1cnn2cccc(Cc3ccnc4ccsc34)c12,[O-]c1ccc(C=CCO)cc1[C@H](O)c1cnn2cccc(Cc3ccnc4ccsc34)c12,match,-10.0,0.312,442.52,3.7,93.71,0.418,2,6,6,32,5,5,0.12,-1,c1ccc(Cc2cnn3cccc(Cc4ccnc5ccsc45)c23)cc1,,10,TYR26;VAL36;ASP37;PHE46;VAL55;ILE56;TRP59;TYR82;GLY86;ILE90,True,2.87,20.55,False,0.122,structures/76_1BL4_II260905082741174673940a_complex.pdb | |
| 76_1BL4_II260905082741174681652a,165,CCS(=O)(=O)c1cnc(C(O)c2cnn3cccc(Cc4ccnc5ccsc45)c23)cn1,CCS(=O)(=O)c1cnc([C@H](O)c2cnn3cccc(Cc4ccnc5ccsc45)c23)cn1,match,-10.0,0.312,465.56,3.2,110.34,0.41,1,8,6,32,5,5,0.182,0,c1cc(Cc2ccnc3ccsc23)c2c(Cc3cnccn3)cnn2c1,,9,TYR26;VAL36;ASP37;PHE46;VAL55;ILE56;TRP59;TYR82;ILE90,True,2.85,20.9,False,0.134,structures/76_1BL4_II260905082741174681652a_complex.pdb | |