FAIRMol

Z49638306

ID 845

DB SELECTIONThis detail page is pinned to the current database context.
Back to results Open docking pose (9)
2D structure

SMILES: C/C(=N/NC(=O)c1cc(-c2cccnc2)nc2ccccc12)c1ccc(O)cc1O

Formula: C23H18N4O3 | MW: 398.42200000000014

LogP: 3.862000000000002 | TPSA: 107.70000000000002

HBA/HBD: 6/3 | RotB: 4

InChIKey: CEZFJYJQIFRFBR-WGARJPEWSA-N

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.
Highlighted: 1 pattern Hinge binder (NH-C=O) Clear highlight

Bio motif

Resorcinol Hinge binder (C=O-NH) Hinge binder (NH-C=O) H-bond acceptor N ×3 H-bond acceptor O H-bond donor ×3 Gatekeeper aromatic ×2 Metal chelator

Functional group

Carbonyl Amide Phenol ×2 Imine

Ring system

Benzene ×2 Pyridine ×2 Quinoline

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.910572-
DOCK_BASE_INTER_RANK-1.074550-
DOCK_BASE_INTER_RANK-0.943780-
DOCK_BASE_INTER_RANK-1.219860-
DOCK_BASE_INTER_RANK-0.974088-
DOCK_BASE_INTER_RANK-0.794952-
DOCK_BASE_INTER_RANK-0.904324-
DOCK_BASE_INTER_RANK-0.719150-
DOCK_BASE_INTER_RANK-1.151120-
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_COUNT16.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CLASH_COUNT16.000000-
DOCK_CLASH_COUNT17.000000-
DOCK_CLASH_COUNT16.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT17.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT22.000000-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT05-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENTT22-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID3-
DOCK_EXPERIMENT_ID5-
DOCK_EXPERIMENT_ID8-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID11-
DOCK_EXPERIMENT_ID12-
DOCK_EXPERIMENT_ID18-
DOCK_EXPERIMENT_ID22-
DOCK_FINAL_RANK1.843284-
DOCK_FINAL_RANK3.147914-
DOCK_FINAL_RANK2.531261-
DOCK_FINAL_RANK1.369891-
DOCK_FINAL_RANK5.063047-
DOCK_FINAL_RANK4.779174-
DOCK_FINAL_RANK4.450464-
DOCK_FINAL_RANK3.278911-
DOCK_FINAL_RANK2.983756-
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_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:ALA1581-
DOCK_IFP::A:ALA241-
DOCK_IFP::A:ALA401-
DOCK_IFP::A:ALA961-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG921-
DOCK_IFP::A:ARG971-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN1261-
DOCK_IFP::A:ASN1931-
DOCK_IFP::A:ASN411-
DOCK_IFP::A:ASN651-
DOCK_IFP::A:ASP1291-
DOCK_IFP::A:CYS521-
DOCK_IFP::A:GLN1041-
DOCK_IFP::A:GLN361-
DOCK_IFP::A:GLN421-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLU211-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLU431-
DOCK_IFP::A:GLU731-
DOCK_IFP::A:GLY131-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:GLY231-
DOCK_IFP::A:GLY251-
DOCK_IFP::A:GLY491-
DOCK_IFP::A:GLY501-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:ILE1061-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:LEU391-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LYS1271-
DOCK_IFP::A:LYS131-
DOCK_IFP::A:LYS1591-
DOCK_IFP::A:LYS261-
DOCK_IFP::A:LYS571-
DOCK_IFP::A:LYS901-
DOCK_IFP::A:LYS951-
DOCK_IFP::A:MET1011-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET531-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE381-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO1151-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2231-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO501-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:PRO931-
DOCK_IFP::A:SER1091-
DOCK_IFP::A:SER1111-
DOCK_IFP::A:SER1121-
DOCK_IFP::A:SER141-
DOCK_IFP::A:SER1571-
DOCK_IFP::A:SER2071-
DOCK_IFP::A:SER221-
DOCK_IFP::A:SER2271-
DOCK_IFP::A:SER271-
DOCK_IFP::A:SER281-
DOCK_IFP::A:SER751-
DOCK_IFP::A:SER951-
DOCK_IFP::A:THR3351-
DOCK_IFP::A:THR441-
DOCK_IFP::A:THR541-
DOCK_IFP::A:THR571-
DOCK_IFP::A:THR711-
DOCK_IFP::A:THR771-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR1141-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1911-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR971-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2111-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL2301-
DOCK_IFP::A:VAL531-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ARG1161-
DOCK_IFP::B:ARG971-
DOCK_IFP::B:ASP131-
DOCK_IFP::B:ASP481-
DOCK_IFP::B:CYS721-
DOCK_IFP::B:GLY731-
DOCK_IFP::B:GLY771-
DOCK_IFP::B:HIS141-
DOCK_IFP::B:ILE151-
DOCK_IFP::B:ILE761-
DOCK_IFP::B:LEU941-
DOCK_IFP::B:LYS571-
DOCK_IFP::B:LYS901-
DOCK_IFP::B:LYS951-
DOCK_IFP::B:MET531-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PHE911-
DOCK_IFP::B:PRO931-
DOCK_IFP::B:SER741-
DOCK_IFP::B:THR831-
DOCK_IFP::B:TYR491-
DOCK_IFP::B:VAL471-
DOCK_IFP::B:VAL871-
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_OVERLAP0.656241-
DOCK_MAX_CLASH_OVERLAP0.656288-
DOCK_MAX_CLASH_OVERLAP0.655781-
DOCK_MAX_CLASH_OVERLAP0.665335-
DOCK_MAX_CLASH_OVERLAP0.657388-
DOCK_MAX_CLASH_OVERLAP0.656236-
DOCK_MAX_CLASH_OVERLAP0.656268-
DOCK_MAX_CLASH_OVERLAP0.656262-
DOCK_MAX_CLASH_OVERLAP0.657286-
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_RANK1.807935-
DOCK_PRE_RANK3.132059-
DOCK_PRE_RANK2.509994-
DOCK_PRE_RANK1.316290-
DOCK_PRE_RANK5.032295-
DOCK_PRE_RANK4.757828-
DOCK_PRE_RANK4.434783-
DOCK_PRE_RANK3.259706-
DOCK_PRE_RANK2.962683-
DOCK_PRIMARY_POSE_ID1152-
DOCK_PRIMARY_POSE_ID1801-
DOCK_PRIMARY_POSE_ID3093-
DOCK_PRIMARY_POSE_ID5160-
DOCK_PRIMARY_POSE_ID5843-
DOCK_PRIMARY_POSE_ID7179-
DOCK_PRIMARY_POSE_ID7849-
DOCK_PRIMARY_POSE_ID11964-
DOCK_PRIMARY_POSE_ID14654-
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_t02-
DOCK_REPORT_IDselection_import_t03-
DOCK_REPORT_IDselection_import_t05-
DOCK_REPORT_IDselection_import_t08-
DOCK_REPORT_IDselection_import_t09-
DOCK_REPORT_IDselection_import_t11-
DOCK_REPORT_IDselection_import_t12-
DOCK_REPORT_IDselection_import_t18-
DOCK_REPORT_IDselection_import_t22-
DOCK_RESIDUE_CONTACTSA:ALA10;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:THR57;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ARG92;A:ARG97;A:LEU94;A:LYS57;A:LYS90;A:LYS95;A:MET53;A:PHE56;A:PHE91;A:PRO50;A:PRO93;A:THR54-
DOCK_RESIDUE_CONTACTSA:ARG17;A:LEU229;A:NDP302;A:PHE113;A:PRO115;A:SER111;A:SER112;A:SER227;A:TYR114;A:TYR191;A:TYR194;A:VAL230-
DOCK_RESIDUE_CONTACTSA:ALA96;A:ARG14;A:LEU208;A:LEU209;A:LYS13;A:NAP301;A:PHE97;A:PRO210;A:SER207;A:SER95;A:TRP221;A:TYR174;A:VAL206;A:VAL211-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ARG97;B:LEU94;B:LYS57;B:LYS90;B:LYS95;B:MET53;B:PHE56;B:PHE91;B:PRO93;B:THR83;B:VAL87-
DOCK_RESIDUE_CONTACTSA:ASN193;A:GLU192;A:GLY191;A:HIS144;A:HIS222;A:LEU194;A:PHE189;A:PHE190;A:PRO223;A:SER75;A:THR71;A:THR77;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSA:ARG140;A:ARG144;A:ASN106;A:GLN104;A:HIS105;A:HIS141;A:MET101;A:TYR97;B:ARG116;B:ASP13;B:ASP48;B:CYS72;B:GLY73;B:GLY77;B:HIS14;B:ILE15;B:ILE76;B:SER74;B:TYR49;B:VAL47-
DOCK_RESIDUE_CONTACTSA:CYS52;A:GLU18;A:GLY13;A:GLY49;A:GLY50;A:ILE106;A:ILE339;A:LEU17;A:MET113;A:SER109;A:SER14;A:THR335;A:TRP21;A:TYR110;A:VAL53-
DOCK_RESIDUE_CONTACTSA:ALA158;A:ALA24;A:ALA40;A:ASN126;A:ASN41;A:ASP129;A:GLN42;A:GLU21;A:GLU43;A:GLU73;A:GLY23;A:GLY25;A:LEU39;A:LYS127;A:LYS159;A:LYS26;A:PHE38;A:SER157;A:SER22;A:SER27;A:SER28;A:THR44-
DOCK_SCAFFOLDO=C(NN=Cc1ccccc1)c1cc(-c2cccnc2)nc2ccccc12-
DOCK_SCAFFOLDO=C(NN=Cc1ccccc1)c1cc(-c2cccnc2)nc2ccccc12-
DOCK_SCAFFOLDO=C(NN=Cc1ccccc1)c1cc(-c2cccnc2)nc2ccccc12-
DOCK_SCAFFOLDC(=NN=Cc1cc(-c2cccnc2)nc2ccccc12)c1ccccc1-
DOCK_SCAFFOLDC(=NN=Cc1cc(-c2cccnc2)nc2ccccc12)c1ccccc1-
DOCK_SCAFFOLDO=C(NN=Cc1ccccc1)c1cc(-c2cccnc2)nc2ccccc12-
DOCK_SCAFFOLDO=C(NN=Cc1ccccc1)c1cc(-c2cccnc2)nc2ccccc12-
DOCK_SCAFFOLDO=C(NN=Cc1ccccc1)c1cc(-c2cccnc2)nc2ccccc12-
DOCK_SCAFFOLDO=C(NN=Cc1ccccc1)c1cc(-c2cccnc2)nc2ccccc12-
DOCK_SCORE-21.956500-
DOCK_SCORE-32.582200-
DOCK_SCORE-32.690900-
DOCK_SCORE-37.735400-
DOCK_SCORE-31.283500-
DOCK_SCORE-21.678400-
DOCK_SCORE-25.623600-
DOCK_SCORE-21.267100-
DOCK_SCORE-31.298900-
DOCK_SCORE_INTER-27.317200-
DOCK_SCORE_INTER-32.236400-
DOCK_SCORE_INTER-28.313400-
DOCK_SCORE_INTER-36.595700-
DOCK_SCORE_INTER-29.222600-
DOCK_SCORE_INTER-23.848600-
DOCK_SCORE_INTER-27.129700-
DOCK_SCORE_INTER-21.574500-
DOCK_SCORE_INTER-34.533700-
DOCK_SCORE_INTER_KCAL-6.524604-
DOCK_SCORE_INTER_KCAL-7.699535-
DOCK_SCORE_INTER_KCAL-6.762542-
DOCK_SCORE_INTER_KCAL-8.740737-
DOCK_SCORE_INTER_KCAL-6.979701-
DOCK_SCORE_INTER_KCAL-5.696143-
DOCK_SCORE_INTER_KCAL-6.479820-
DOCK_SCORE_INTER_KCAL-5.152983-
DOCK_SCORE_INTER_KCAL-8.248236-
DOCK_SCORE_INTER_NORM-0.910572-
DOCK_SCORE_INTER_NORM-1.074550-
DOCK_SCORE_INTER_NORM-0.943780-
DOCK_SCORE_INTER_NORM-1.219860-
DOCK_SCORE_INTER_NORM-0.974088-
DOCK_SCORE_INTER_NORM-0.794952-
DOCK_SCORE_INTER_NORM-0.904324-
DOCK_SCORE_INTER_NORM-0.719150-
DOCK_SCORE_INTER_NORM-1.151120-
DOCK_SCORE_INTRA5.360670-
DOCK_SCORE_INTRA-0.345787-
DOCK_SCORE_INTRA-4.377540-
DOCK_SCORE_INTRA-1.139680-
DOCK_SCORE_INTRA-2.060860-
DOCK_SCORE_INTRA2.170170-
DOCK_SCORE_INTRA1.506070-
DOCK_SCORE_INTRA0.307422-
DOCK_SCORE_INTRA3.234800-
DOCK_SCORE_INTRA_KCAL1.280375-
DOCK_SCORE_INTRA_KCAL-0.082590-
DOCK_SCORE_INTRA_KCAL-1.045558-
DOCK_SCORE_INTRA_KCAL-0.272208-
DOCK_SCORE_INTRA_KCAL-0.492228-
DOCK_SCORE_INTRA_KCAL0.518336-
DOCK_SCORE_INTRA_KCAL0.359719-
DOCK_SCORE_INTRA_KCAL0.073427-
DOCK_SCORE_INTRA_KCAL0.772619-
DOCK_SCORE_INTRA_NORM0.178689-
DOCK_SCORE_INTRA_NORM-0.011526-
DOCK_SCORE_INTRA_NORM-0.145918-
DOCK_SCORE_INTRA_NORM-0.037989-
DOCK_SCORE_INTRA_NORM-0.068695-
DOCK_SCORE_INTRA_NORM0.072339-
DOCK_SCORE_INTRA_NORM0.050202-
DOCK_SCORE_INTRA_NORM0.010247-
DOCK_SCORE_INTRA_NORM0.107827-
DOCK_SCORE_KCAL-5.244222-
DOCK_SCORE_KCAL-7.782128-
DOCK_SCORE_KCAL-7.808091-
DOCK_SCORE_KCAL-9.012949-
DOCK_SCORE_KCAL-7.471939-
DOCK_SCORE_KCAL-5.177799-
DOCK_SCORE_KCAL-6.120094-
DOCK_SCORE_KCAL-5.079562-
DOCK_SCORE_KCAL-7.475617-
DOCK_SCORE_NORM-0.731883-
DOCK_SCORE_NORM-1.086070-
DOCK_SCORE_NORM-1.089700-
DOCK_SCORE_NORM-1.257850-
DOCK_SCORE_NORM-1.042780-
DOCK_SCORE_NORM-0.722613-
DOCK_SCORE_NORM-0.854122-
DOCK_SCORE_NORM-0.708903-
DOCK_SCORE_NORM-1.043300-
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_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_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_SOURCE_FILET02_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET03_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET05_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_FILET11_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET12_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET18_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET22_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC23H18N4O3-
DOCK_SOURCE_FORMULAC23H18N4O3-
DOCK_SOURCE_FORMULAC23H18N4O3-
DOCK_SOURCE_FORMULAC23H18N4O3-
DOCK_SOURCE_FORMULAC23H18N4O3-
DOCK_SOURCE_FORMULAC23H18N4O3-
DOCK_SOURCE_FORMULAC23H18N4O3-
DOCK_SOURCE_FORMULAC23H18N4O3-
DOCK_SOURCE_FORMULAC23H18N4O3-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
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_ATOMS30.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_HEAVY_ATOMS30.000000-
DOCK_SOURCE_LOGP3.862000-
DOCK_SOURCE_LOGP3.862000-
DOCK_SOURCE_LOGP3.862000-
DOCK_SOURCE_LOGP4.436800-
DOCK_SOURCE_LOGP4.436800-
DOCK_SOURCE_LOGP3.862000-
DOCK_SOURCE_LOGP3.862000-
DOCK_SOURCE_LOGP3.862000-
DOCK_SOURCE_LOGP3.862000-
DOCK_SOURCE_MW398.422000-
DOCK_SOURCE_MW398.422000-
DOCK_SOURCE_MW398.422000-
DOCK_SOURCE_MW398.422000-
DOCK_SOURCE_MW398.422000-
DOCK_SOURCE_MW398.422000-
DOCK_SOURCE_MW398.422000-
DOCK_SOURCE_MW398.422000-
DOCK_SOURCE_MW398.422000-
DOCK_SOURCE_NAMEZ49638306-
DOCK_SOURCE_NAMEZ49638306-
DOCK_SOURCE_NAMEZ49638306-
DOCK_SOURCE_NAMEZ49638306-
DOCK_SOURCE_NAMEZ49638306-
DOCK_SOURCE_NAMEZ49638306-
DOCK_SOURCE_NAMEZ49638306-
DOCK_SOURCE_NAMEZ49638306-
DOCK_SOURCE_NAMEZ49638306-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_TPSA107.700000-
DOCK_SOURCE_TPSA107.700000-
DOCK_SOURCE_TPSA107.700000-
DOCK_SOURCE_TPSA111.190000-
DOCK_SOURCE_TPSA111.190000-
DOCK_SOURCE_TPSA107.700000-
DOCK_SOURCE_TPSA107.700000-
DOCK_SOURCE_TPSA107.700000-
DOCK_SOURCE_TPSA107.700000-
DOCK_STRAIN_DELTA26.908146-
DOCK_STRAIN_DELTA11.910468-
DOCK_STRAIN_DELTA17.042500-
DOCK_STRAIN_DELTA36.510332-
DOCK_STRAIN_DELTA24.044114-
DOCK_STRAIN_DELTA17.108496-
DOCK_STRAIN_DELTA11.723194-
DOCK_STRAIN_DELTA15.223224-
DOCK_STRAIN_DELTA16.876962-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT02-
DOCK_TARGETT03-
DOCK_TARGETT05-
DOCK_TARGETT08-
DOCK_TARGETT09-
DOCK_TARGETT11-
DOCK_TARGETT12-
DOCK_TARGETT18-
DOCK_TARGETT22-
EXACT_MASS398.13789043599996Da
FORMULAC23H18N4O3-
HBA6-
HBD3-
LOGP3.862000000000002-
MOL_WEIGHT398.42200000000014g/mol
QED_SCORE0.3573347364998865-
ROTATABLE_BONDS4-
TPSA107.70000000000002A^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
T08 T08 selection_import_t08 1
native pose available
 1.3698913484446682 -37.7354 11 0.58 - Best pose
T02 T02 selection_import_t02 1
native pose available
 1.8432837421999981 -21.9565 16 0.76 - Best pose
T05 T05 selection_import_t05 1
native pose available
 2.5312611190851566 -32.6909 10 0.59 - Best pose
T22 T22 selection_import_t22 1
native pose available
 2.9837563668447795 -31.2989 20 0.95 - Best pose
T03 T03 selection_import_t03 1
native pose available
 3.147913771556294 -32.5822 7 0.35 - Best pose
T18 T18 selection_import_t18 1
native pose available
 3.27891113853971 -21.2671 9 0.69 - Best pose
T12 T12 selection_import_t12 1
native pose available
 4.450463944905651 -25.6236 14 0.88 - Best pose
T11 T11 selection_import_t11 1
native pose available
 4.779173564879599 -21.6784 12 0.67 - Best pose
T09 T09 selection_import_t09 1
native pose available
 5.063047121982455 -31.2835 9 0.43 - Best 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
419 1.3698913484446682 -1.21986 -37.7354 9 14 11 0.58 0.33 0.60 0.60 - no geometry warning; 16 clashes; 5 protein contact clashes; 6 cofactor-context clashes; high strain Δ 36.5 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
474 1.8432837421999981 -0.910572 -21.9565 8 18 16 0.76 0.60 0.80 0.80 - no geometry warning; 16 clashes; 6 protein contact clashes; 1 severe cofactor-context clash; moderate strain Δ 26.9 Open pose
T05 — T05 1 poses · report selection_import_t05
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
383 2.5312611190851566 -0.94378 -32.6909 6 12 10 0.59 0.43 0.33 0.60 - no geometry warning; 15 clashes; 1 protein clash; 1 severe cofactor-context clash 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
416 2.9837563668447795 -1.15112 -31.2989 12 22 20 0.95 0.53 0.64 0.64 - no geometry warning; 13 clashes; 1 protein clash Open pose
T03 — T03 1 poses · report selection_import_t03
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
446 3.147913771556294 -1.07455 -32.5822 7 12 7 0.35 0.29 0.20 0.20 - no geometry warning; 15 clashes; 2 protein clashes 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
443 3.27891113853971 -0.71915 -21.2671 8 15 9 0.69 - - - - no geometry warning; 17 clashes; 1 protein clash 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
397 4.450463944905651 -0.904324 -25.6236 8 20 14 0.88 0.25 0.30 0.40 - no geometry warning; 14 clashes; 3 protein clashes Open pose
T11 — T11 1 poses · report selection_import_t11
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
405 4.779173564879599 -0.794952 -21.6784 7 14 12 0.67 0.40 0.40 0.50 - no geometry warning; 16 clashes; 3 protein clashes 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
425 5.063047121982455 -0.974088 -31.2835 7 12 9 0.43 0.29 0.17 0.17 - no geometry warning; 17 clashes; 3 protein clashes; moderate strain Δ 24.0 Open pose
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Drug Similarity

Shared structural fragments with approved drugs — based on faircheckmol profile fingerprint.
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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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