FAIRMol

Z44848695

ID 635

DB SELECTIONThis detail page is pinned to the current database context.
Back to results Open docking pose (11)
2D structure

SMILES: O=C(N/N=C\c1ccc(O)cc1O)c1ccc(CN2C(=O)c3cccc4cccc2c34)cc1

Formula: C26H19N3O4 | MW: 437.4550000000001

LogP: 4.175300000000004 | TPSA: 102.23

HBA/HBD: 5/3 | RotB: 5

InChIKey: YPHLIIOUWDBJDG-VYYCAZPPSA-N

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.

Bio motif

Resorcinol Hinge binder (C=O-NH) Hinge binder (NH-C=O) N-Methyl amide ×2 H-bond acceptor N ×2 H-bond acceptor O ×2 H-bond donor ×3 Gatekeeper aromatic ×4 Metal chelator ×2 P-gp efflux flag

Functional group

Carbonyl ×2 Amide ×2 Phenol ×2 Tertiary amine Lactam Imine

Ring system

Benzene ×4 Naphthalene

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.865383-
DOCK_BASE_INTER_RANK-0.921659-
DOCK_BASE_INTER_RANK-1.110020-
DOCK_BASE_INTER_RANK-0.991555-
DOCK_BASE_INTER_RANK-0.809808-
DOCK_BASE_INTER_RANK-0.864096-
DOCK_BASE_INTER_RANK-0.747623-
DOCK_BASE_INTER_RANK-0.737357-
DOCK_BASE_INTER_RANK-0.680606-
DOCK_BASE_INTER_RANK-0.596559-
DOCK_BASE_INTER_RANK-1.057860-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT17.000000-
DOCK_CLASH_COUNT18.000000-
DOCK_CLASH_COUNT16.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT18.000000-
DOCK_CLASH_COUNT17.000000-
DOCK_CLASH_COUNT17.000000-
DOCK_CLASH_COUNT16.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CLASH_COUNT18.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT9.000000-
DOCK_CONTACT_COUNT25.000000-
DOCK_EXPERIMENTT01-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENTT22-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID8-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID12-
DOCK_EXPERIMENT_ID14-
DOCK_EXPERIMENT_ID15-
DOCK_EXPERIMENT_ID18-
DOCK_EXPERIMENT_ID20-
DOCK_EXPERIMENT_ID22-
DOCK_FINAL_RANK4.241489-
DOCK_FINAL_RANK2.511889-
DOCK_FINAL_RANK1.551147-
DOCK_FINAL_RANK2.697318-
DOCK_FINAL_RANK2.155713-
DOCK_FINAL_RANK2.376990-
DOCK_FINAL_RANK3.482811-
DOCK_FINAL_RANK2.878072-
DOCK_FINAL_RANK3.985364-
DOCK_FINAL_RANK2.202724-
DOCK_FINAL_RANK5.506531-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA101-
DOCK_IFP::A:ALA101-
DOCK_IFP::A:ALA1581-
DOCK_IFP::A:ALA241-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG221-
DOCK_IFP::A:ARG291-
DOCK_IFP::A:ARG291-
DOCK_IFP::A:ARG3421-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN1261-
DOCK_IFP::A:ASN4021-
DOCK_IFP::A:ASN411-
DOCK_IFP::A:ASN651-
DOCK_IFP::A:ASN651-
DOCK_IFP::A:ASP1291-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP3851-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS261-
DOCK_IFP::A:CYS521-
DOCK_IFP::A:GLN3411-
DOCK_IFP::A:GLN361-
DOCK_IFP::A:GLN421-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU2171-
DOCK_IFP::A:GLU2171-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLU3431-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:GLU431-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:GLU731-
DOCK_IFP::A:GLY231-
DOCK_IFP::A:GLY251-
DOCK_IFP::A:GLY471-
DOCK_IFP::A:GLY711-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:ILE1061-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:ILE461-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU1301-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU251-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:LEU3391-
DOCK_IFP::A:LEU3821-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:LYS1271-
DOCK_IFP::A:LYS1591-
DOCK_IFP::A:LYS2201-
DOCK_IFP::A:LYS2201-
DOCK_IFP::A:LYS261-
DOCK_IFP::A:LYS4101-
DOCK_IFP::A:MET1011-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET1691-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET3861-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE2841-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE381-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO3401-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:PRO991-
DOCK_IFP::A:SER1091-
DOCK_IFP::A:SER141-
DOCK_IFP::A:SER1571-
DOCK_IFP::A:SER221-
DOCK_IFP::A:SER271-
DOCK_IFP::A:SER281-
DOCK_IFP::A:SER2821-
DOCK_IFP::A:SER3941-
DOCK_IFP::A:SER3951-
DOCK_IFP::A:SER951-
DOCK_IFP::A:THR1371-
DOCK_IFP::A:THR211-
DOCK_IFP::A:THR2851-
DOCK_IFP::A:THR3351-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:THR441-
DOCK_IFP::A:THR451-
DOCK_IFP::A:THR571-
DOCK_IFP::A:THR691-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR971-
DOCK_IFP::A:TYR981-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL531-
DOCK_IFP::A:VAL581-
DOCK_IFP::A:VAL91-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ALA2091-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:ARG461-
DOCK_IFP::B:ARG481-
DOCK_IFP::B:ASN2451-
DOCK_IFP::B:ASP131-
DOCK_IFP::B:ASP521-
DOCK_IFP::B:CYS721-
DOCK_IFP::B:GLY2141-
DOCK_IFP::B:GLY2151-
DOCK_IFP::B:GLY2461-
DOCK_IFP::B:GLY731-
DOCK_IFP::B:GLY771-
DOCK_IFP::B:HIS141-
DOCK_IFP::B:ILE151-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:ILE761-
DOCK_IFP::B:LEU941-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:LYS571-
DOCK_IFP::B:LYS891-
DOCK_IFP::B:MET531-
DOCK_IFP::B:MET701-
DOCK_IFP::B:MET781-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PHE911-
DOCK_IFP::B:PRO2121-
DOCK_IFP::B:PRO2131-
DOCK_IFP::B:PRO501-
DOCK_IFP::B:PRO881-
DOCK_IFP::B:SER741-
DOCK_IFP::B:TRP471-
DOCK_IFP::B:TYR2101-
DOCK_IFP::B:TYR491-
DOCK_IFP::B:VAL491-
DOCK_IFP::B:VAL871-
DOCK_IFP::B:VAL881-
DOCK_IFP::D:HIS2671-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.664651-
DOCK_MAX_CLASH_OVERLAP0.664846-
DOCK_MAX_CLASH_OVERLAP0.664572-
DOCK_MAX_CLASH_OVERLAP0.664691-
DOCK_MAX_CLASH_OVERLAP0.664821-
DOCK_MAX_CLASH_OVERLAP0.664649-
DOCK_MAX_CLASH_OVERLAP0.664889-
DOCK_MAX_CLASH_OVERLAP0.664677-
DOCK_MAX_CLASH_OVERLAP0.664616-
DOCK_MAX_CLASH_OVERLAP0.664944-
DOCK_MAX_CLASH_OVERLAP0.728380-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK4.208351-
DOCK_PRE_RANK2.479330-
DOCK_PRE_RANK1.524949-
DOCK_PRE_RANK2.681479-
DOCK_PRE_RANK2.126150-
DOCK_PRE_RANK2.349426-
DOCK_PRE_RANK3.433755-
DOCK_PRE_RANK2.858643-
DOCK_PRE_RANK3.961591-
DOCK_PRE_RANK2.173053-
DOCK_PRE_RANK5.430739-
DOCK_PRIMARY_POSE_ID486-
DOCK_PRIMARY_POSE_ID1155-
DOCK_PRIMARY_POSE_ID4457-
DOCK_PRIMARY_POSE_ID5164-
DOCK_PRIMARY_POSE_ID5845-
DOCK_PRIMARY_POSE_ID7852-
DOCK_PRIMARY_POSE_ID9232-
DOCK_PRIMARY_POSE_ID9998-
DOCK_PRIMARY_POSE_ID11968-
DOCK_PRIMARY_POSE_ID13308-
DOCK_PRIMARY_POSE_ID14658-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t01-
DOCK_REPORT_IDselection_import_t02-
DOCK_REPORT_IDselection_import_t07-
DOCK_REPORT_IDselection_import_t08-
DOCK_REPORT_IDselection_import_t09-
DOCK_REPORT_IDselection_import_t12-
DOCK_REPORT_IDselection_import_t14-
DOCK_REPORT_IDselection_import_t15-
DOCK_REPORT_IDselection_import_t18-
DOCK_REPORT_IDselection_import_t20-
DOCK_REPORT_IDselection_import_t22-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ARG29;A:ASN65;A:GLN36;A:GLU31;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:THR137;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ARG29;A:ASN65;A:GLU31;A:ILE8;A:LEU23;A:LEU28;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:THR57;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASP161;A:CYS168;A:GLU217;A:LEU208;A:LEU209;A:LYS220;A:MET169;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:TRP221;A:TYR174;A:VAL206;D:HIS267-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASP161;A:GLU217;A:LEU208;A:LEU209;A:LYS220;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:PRO99;A:SER95;A:TRP221;A:TYR174;A:TYR98-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:ARG48;B:ASP52;B:ILE45;B:LEU94;B:LYS57;B:MET53;B:PHE56;B:PHE91;B:PRO50;B:PRO88;B:TRP47;B:VAL49;B:VAL87-
DOCK_RESIDUE_CONTACTSA:ARG140;A:ARG144;A:ASN106;A:HIS105;A:HIS141;A:MET101;A:TYR97;B:ARG46;B:ASP13;B:CYS72;B:GLY73;B:GLY77;B:HIS14;B:ILE15;B:ILE76;B:MET78;B:SER74;B:TYR49-
DOCK_RESIDUE_CONTACTSA:ARG22;A:ARG342;A:ASP385;A:CYS26;A:GLN341;A:GLU343;A:GLU384;A:LEU25;A:LEU339;A:LEU382;A:MET386;A:PHE284;A:PRO340;A:SER282;A:THR21;A:THR285-
DOCK_RESIDUE_CONTACTSB:ALA209;B:ALA90;B:ASN245;B:GLY214;B:GLY215;B:GLY246;B:LYS211;B:LYS89;B:MET70;B:PRO212;B:PRO213;B:TYR210;B:VAL88-
DOCK_RESIDUE_CONTACTSA:CYS52;A:GLU18;A:ILE106;A:ILE339;A:LEU17;A:MET113;A:SER109;A:SER14;A:THR335;A:TRP21;A:TYR110;A:VAL53;A:VAL58-
DOCK_RESIDUE_CONTACTSA:ASN402;A:GLU467;A:LEU399;A:LYS410;A:PHE396;A:PRO398;A:SER394;A:SER395;A:THR397-
DOCK_RESIDUE_CONTACTSA:ALA158;A:ALA24;A:ASN126;A:ASN41;A:ASP129;A:GLN42;A:GLU43;A:GLU73;A:GLY23;A:GLY25;A:GLY47;A:GLY71;A:ILE46;A:LEU130;A:LYS127;A:LYS159;A:LYS26;A:PHE38;A:SER157;A:SER22;A:SER27;A:SER28;A:THR44;A:THR45;A:THR69-
DOCK_SCAFFOLDO=C(NN=Cc1ccccc1)c1ccc(CN2C(=O)c3cccc4cccc2c34)cc1-
DOCK_SCAFFOLDO=C(NN=Cc1ccccc1)c1ccc(CN2C(=O)c3cccc4cccc2c34)cc1-
DOCK_SCAFFOLDO=C(NN=Cc1ccccc1)c1ccc(CN2C(=O)c3cccc4cccc2c34)cc1-
DOCK_SCAFFOLDO=C(NN=Cc1ccccc1)c1ccc(CN2C(=O)c3cccc4cccc2c34)cc1-
DOCK_SCAFFOLDO=C1c2cccc3cccc(c23)N1Cc1ccc(C=NN=Cc2ccccc2)cc1-
DOCK_SCAFFOLDO=C(NN=Cc1ccccc1)c1ccc(CN2C(=O)c3cccc4cccc2c34)cc1-
DOCK_SCAFFOLDO=C1c2cccc3cccc(c23)N1Cc1ccc(C=NN=Cc2ccccc2)cc1-
DOCK_SCAFFOLDO=C(NN=Cc1ccccc1)c1ccc(CN2C(=O)c3cccc4cccc2c34)cc1-
DOCK_SCAFFOLDO=C(NN=Cc1ccccc1)c1ccc(CN2C(=O)c3cccc4cccc2c34)cc1-
DOCK_SCAFFOLDO=C(NN=Cc1ccccc1)c1ccc(CN2C(=O)c3cccc4cccc2c34)cc1-
DOCK_SCAFFOLDO=C1c2cccc3cccc(c23)N1Cc1ccc(C=NN=Cc2ccccc2)cc1-
DOCK_SCORE-24.983200-
DOCK_SCORE-28.927100-
DOCK_SCORE-33.637500-
DOCK_SCORE-32.443900-
DOCK_SCORE-29.015900-
DOCK_SCORE-29.275800-
DOCK_SCORE-32.197700-
DOCK_SCORE-22.007600-
DOCK_SCORE-23.583800-
DOCK_SCORE-19.319200-
DOCK_SCORE-36.860300-
DOCK_SCORE_INTER-28.557700-
DOCK_SCORE_INTER-30.414700-
DOCK_SCORE_INTER-36.630600-
DOCK_SCORE_INTER-32.721300-
DOCK_SCORE_INTER-26.723700-
DOCK_SCORE_INTER-28.515200-
DOCK_SCORE_INTER-24.671600-
DOCK_SCORE_INTER-24.332800-
DOCK_SCORE_INTER-22.460000-
DOCK_SCORE_INTER-19.686500-
DOCK_SCORE_INTER-34.909500-
DOCK_SCORE_INTER_KCAL-6.820892-
DOCK_SCORE_INTER_KCAL-7.264429-
DOCK_SCORE_INTER_KCAL-8.749072-
DOCK_SCORE_INTER_KCAL-7.815352-
DOCK_SCORE_INTER_KCAL-6.382849-
DOCK_SCORE_INTER_KCAL-6.810741-
DOCK_SCORE_INTER_KCAL-5.892713-
DOCK_SCORE_INTER_KCAL-5.811792-
DOCK_SCORE_INTER_KCAL-5.364481-
DOCK_SCORE_INTER_KCAL-4.702042-
DOCK_SCORE_INTER_KCAL-8.337994-
DOCK_SCORE_INTER_NORM-0.865383-
DOCK_SCORE_INTER_NORM-0.921659-
DOCK_SCORE_INTER_NORM-1.110020-
DOCK_SCORE_INTER_NORM-0.991555-
DOCK_SCORE_INTER_NORM-0.809808-
DOCK_SCORE_INTER_NORM-0.864096-
DOCK_SCORE_INTER_NORM-0.747623-
DOCK_SCORE_INTER_NORM-0.737357-
DOCK_SCORE_INTER_NORM-0.680606-
DOCK_SCORE_INTER_NORM-0.596559-
DOCK_SCORE_INTER_NORM-1.057860-
DOCK_SCORE_INTRA3.574410-
DOCK_SCORE_INTRA1.487610-
DOCK_SCORE_INTRA2.993120-
DOCK_SCORE_INTRA0.277370-
DOCK_SCORE_INTRA-2.292220-
DOCK_SCORE_INTRA-0.760588-
DOCK_SCORE_INTRA-7.526120-
DOCK_SCORE_INTRA2.325150-
DOCK_SCORE_INTRA-1.123810-
DOCK_SCORE_INTRA0.367268-
DOCK_SCORE_INTRA-1.950870-
DOCK_SCORE_INTRA_KCAL0.853734-
DOCK_SCORE_INTRA_KCAL0.355310-
DOCK_SCORE_INTRA_KCAL0.714895-
DOCK_SCORE_INTRA_KCAL0.066249-
DOCK_SCORE_INTRA_KCAL-0.547488-
DOCK_SCORE_INTRA_KCAL-0.181663-
DOCK_SCORE_INTRA_KCAL-1.797584-
DOCK_SCORE_INTRA_KCAL0.555353-
DOCK_SCORE_INTRA_KCAL-0.268418-
DOCK_SCORE_INTRA_KCAL0.087720-
DOCK_SCORE_INTRA_KCAL-0.465957-
DOCK_SCORE_INTRA_NORM0.108315-
DOCK_SCORE_INTRA_NORM0.045079-
DOCK_SCORE_INTRA_NORM0.090701-
DOCK_SCORE_INTRA_NORM0.008405-
DOCK_SCORE_INTRA_NORM-0.069461-
DOCK_SCORE_INTRA_NORM-0.023048-
DOCK_SCORE_INTRA_NORM-0.228064-
DOCK_SCORE_INTRA_NORM0.070459-
DOCK_SCORE_INTRA_NORM-0.034055-
DOCK_SCORE_INTRA_NORM0.011129-
DOCK_SCORE_INTRA_NORM-0.059117-
DOCK_SCORE_KCAL-5.967137-
DOCK_SCORE_KCAL-6.909122-
DOCK_SCORE_KCAL-8.034182-
DOCK_SCORE_KCAL-7.749096-
DOCK_SCORE_KCAL-6.930332-
DOCK_SCORE_KCAL-6.992408-
DOCK_SCORE_KCAL-7.690292-
DOCK_SCORE_KCAL-5.256427-
DOCK_SCORE_KCAL-5.632896-
DOCK_SCORE_KCAL-4.614314-
DOCK_SCORE_KCAL-8.803935-
DOCK_SCORE_NORM-0.757068-
DOCK_SCORE_NORM-0.876580-
DOCK_SCORE_NORM-1.019320-
DOCK_SCORE_NORM-0.983149-
DOCK_SCORE_NORM-0.879270-
DOCK_SCORE_NORM-0.887144-
DOCK_SCORE_NORM-0.975687-
DOCK_SCORE_NORM-0.666898-
DOCK_SCORE_NORM-0.714661-
DOCK_SCORE_NORM-0.585430-
DOCK_SCORE_NORM-1.116980-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILET01_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET02_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET07_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET08_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET09_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET12_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET14_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET15_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET18_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET20_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET22_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC26H19N3O4-
DOCK_SOURCE_FORMULAC26H19N3O4-
DOCK_SOURCE_FORMULAC26H19N3O4-
DOCK_SOURCE_FORMULAC26H19N3O4-
DOCK_SOURCE_FORMULAC26H19N3O4-
DOCK_SOURCE_FORMULAC26H19N3O4-
DOCK_SOURCE_FORMULAC26H19N3O4-
DOCK_SOURCE_FORMULAC26H19N3O4-
DOCK_SOURCE_FORMULAC26H19N3O4-
DOCK_SOURCE_FORMULAC26H19N3O4-
DOCK_SOURCE_FORMULAC26H19N3O4-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_LOGP4.175300-
DOCK_SOURCE_LOGP4.175300-
DOCK_SOURCE_LOGP4.175300-
DOCK_SOURCE_LOGP4.175300-
DOCK_SOURCE_LOGP4.750100-
DOCK_SOURCE_LOGP4.175300-
DOCK_SOURCE_LOGP4.750100-
DOCK_SOURCE_LOGP4.175300-
DOCK_SOURCE_LOGP4.175300-
DOCK_SOURCE_LOGP4.175300-
DOCK_SOURCE_LOGP4.750100-
DOCK_SOURCE_MW437.455000-
DOCK_SOURCE_MW437.455000-
DOCK_SOURCE_MW437.455000-
DOCK_SOURCE_MW437.455000-
DOCK_SOURCE_MW437.455000-
DOCK_SOURCE_MW437.455000-
DOCK_SOURCE_MW437.455000-
DOCK_SOURCE_MW437.455000-
DOCK_SOURCE_MW437.455000-
DOCK_SOURCE_MW437.455000-
DOCK_SOURCE_MW437.455000-
DOCK_SOURCE_NAMEZ44848695-
DOCK_SOURCE_NAMEZ44848695-
DOCK_SOURCE_NAMEZ44848695-
DOCK_SOURCE_NAMEZ44848695-
DOCK_SOURCE_NAMEZ44848695-
DOCK_SOURCE_NAMEZ44848695-
DOCK_SOURCE_NAMEZ44848695-
DOCK_SOURCE_NAMEZ44848695-
DOCK_SOURCE_NAMEZ44848695-
DOCK_SOURCE_NAMEZ44848695-
DOCK_SOURCE_NAMEZ44848695-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_TPSA102.230000-
DOCK_SOURCE_TPSA102.230000-
DOCK_SOURCE_TPSA102.230000-
DOCK_SOURCE_TPSA102.230000-
DOCK_SOURCE_TPSA105.720000-
DOCK_SOURCE_TPSA102.230000-
DOCK_SOURCE_TPSA105.720000-
DOCK_SOURCE_TPSA102.230000-
DOCK_SOURCE_TPSA102.230000-
DOCK_SOURCE_TPSA102.230000-
DOCK_SOURCE_TPSA105.720000-
DOCK_STRAIN_DELTA25.561972-
DOCK_STRAIN_DELTA25.200704-
DOCK_STRAIN_DELTA20.909630-
DOCK_STRAIN_DELTA11.894053-
DOCK_STRAIN_DELTA23.258080-
DOCK_STRAIN_DELTA21.886548-
DOCK_STRAIN_DELTA34.308821-
DOCK_STRAIN_DELTA15.428512-
DOCK_STRAIN_DELTA19.081741-
DOCK_STRAIN_DELTA23.330058-
DOCK_STRAIN_DELTA46.246201-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_TARGETT01-
DOCK_TARGETT02-
DOCK_TARGETT07-
DOCK_TARGETT08-
DOCK_TARGETT09-
DOCK_TARGETT12-
DOCK_TARGETT14-
DOCK_TARGETT15-
DOCK_TARGETT18-
DOCK_TARGETT20-
DOCK_TARGETT22-
EXACT_MASS437.137556088Da
FORMULAC26H19N3O4-
HBA5-
HBD3-
LOGP4.175300000000004-
MOL_WEIGHT437.4550000000001g/mol
QED_SCORE0.32203141948272257-
ROTATABLE_BONDS5-
TPSA102.23A^2

Docking across targets

This compound is global in the current database. Below you can review all docking experiments and targets that contain imported poses for it, which is the basis for reverse docking analysis.

Open primary docking pose Docking experiments Reverse docking explorer Protein structures Docking IFP projection
TargetExperimentReportPosesBest rankBest scoreNative overlapNative recallRMSD
T07 T07 selection_import_t07 1
native pose available
 1.5511473651921004 -33.6375 13 0.68 - Best pose
T09 T09 selection_import_t09 1
native pose available
 2.155713059795852 -29.0159 11 0.52 - Best pose
T20 T20 selection_import_t20 1
native pose available
 2.2027243072175025 -19.3192 7 0.88 - Best pose
T12 T12 selection_import_t12 1
native pose available
 2.3769900297927964 -29.2758 15 0.94 - Best pose
T02 T02 selection_import_t02 1
native pose available
 2.5118889280486956 -28.9271 12 0.57 - Best pose
T08 T08 selection_import_t08 1
native pose available
 2.6973180339470275 -32.4439 14 0.74 - Best pose
T15 T15 selection_import_t15 1
native pose available
 2.878072317435572 -22.0076 8 0.62 - Best pose
T14 T14 selection_import_t14 1
native pose available
 3.482811106572005 -32.1977 10 0.67 - Best pose
T18 T18 selection_import_t18 1
native pose available
 3.985364387552201 -23.5838 10 0.77 - Best pose
T01 T01 selection_import_t01 1
native pose available
 4.241488649191899 -24.9832 16 0.76 - Best pose
T22 T22 selection_import_t22 1
native pose available
 5.506531047686867 -36.8603 18 0.86 - Best pose
T07 — T07 1 poses · report selection_import_t07
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
394 1.5511473651921004 -1.11002 -33.6375 6 17 13 0.68 0.67 0.60 0.60 - no geometry warning; 16 clashes; 5 protein contact clashes; 2 severe cofactor-context clashes; moderate strain Δ 20.9 Open pose
T09 — T09 1 poses · report selection_import_t09
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
427 2.155713059795852 -0.809808 -29.0159 2 15 11 0.52 0.00 0.00 0.00 - no geometry warning; 14 clashes; 1 protein clash; moderate strain Δ 23.3 Open pose
T20 — T20 1 poses · report selection_import_t20
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
429 2.2027243072175025 -0.596559 -19.3192 4 9 7 0.88 0.50 1.00 1.00 - no geometry warning; 15 clashes; 7 protein contact clashes; moderate strain Δ 23.3 Open pose
T12 — T12 1 poses · report selection_import_t12
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
400 2.3769900297927964 -0.864096 -29.2758 8 18 15 0.94 0.42 0.50 0.60 - no geometry warning; 18 clashes; 8 protein contact clashes; moderate strain Δ 21.9 Open pose
T02 — T02 1 poses · report selection_import_t02
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
477 2.5118889280486956 -0.921659 -28.9271 3 15 12 0.57 0.20 0.40 0.40 - no geometry warning; 18 clashes; 1 protein clash; moderate strain Δ 25.2 Open pose
T08 — T08 1 poses · report selection_import_t08
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
423 2.6973180339470275 -0.991555 -32.4439 5 16 14 0.74 0.17 0.20 0.40 - no geometry warning; 14 clashes; 1 protein clash; 2 cofactor-context clashes Open pose
T15 — T15 1 poses · report selection_import_t15
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
512 2.878072317435572 -0.737357 -22.0076 5 13 8 0.62 - - - - no geometry warning; 17 clashes; 1 protein clash Open pose
T14 — T14 1 poses · report selection_import_t14
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
424 3.482811106572005 -0.747623 -32.1977 7 16 10 0.67 0.17 0.20 0.40 - no geometry warning; 17 clashes; 1 protein clash; high strain Δ 34.3 Open pose
T18 — T18 1 poses · report selection_import_t18
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
447 3.985364387552201 -0.680606 -23.5838 2 13 10 0.77 - - - - no geometry warning; 16 clashes; 2 protein clashes Open pose
T01 — T01 1 poses · report selection_import_t01
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
486 4.241488649191899 -0.865383 -24.9832 3 19 16 0.76 0.20 0.20 0.20 - no geometry warning; 17 clashes; 2 protein clashes; moderate strain Δ 25.6 Open pose
T22 — T22 1 poses · report selection_import_t22
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
420 5.506531047686867 -1.05786 -36.8603 15 25 18 0.86 0.33 0.36 0.36 - no geometry warning; 18 clashes; 2 protein clashes; high strain Δ 46.2 Open pose
Loading PharmaFP-250 analysis…

Drug Similarity

Shared structural fragments with approved drugs — based on faircheckmol profile fingerprint.
Loading drug matches…

Structural Profile Fingerprint

Named-bit fingerprint from curated SMARTS patterns. Each bit = one chemical pattern.

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ADMET Profile

Computed from structure using RDKit. Indicative only — not a substitute for experimental data.

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3D Conformer

ETKDGv3 conformer generation with UFF minimisation. Rendered with 3Dmol.js.

Open receptor–ligand complex
This docking hit has a stored pose-level complex analysis page with clickable hydrogen bonds, π–π contacts, hydrophobic contacts, and clash inspection.
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