FAIRMol

OHD_MAC_28

ID 659

DB SELECTIONThis detail page is pinned to the current database context.
Back to results Open docking pose (8)
2D structure

SMILES: Oc1ccc(/C=N/Nc2ncnc3c(Nc4ccc(F)c(Cl)c4)ncnc23)cc1O

Formula: C19H13ClFN7O2 | MW: 425.8110000000001

LogP: 3.8131000000000017 | TPSA: 128.44

HBA/HBD: 9/4 | RotB: 5

InChIKey: OTBGCNCXQUSNKN-IOXBOXJCSA-N

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.
Highlighted: 1 pattern Catechol Clear highlight

Bio motif

Catechol ATP mimic pyrimidine ×2 H-bond acceptor N ×5 H-bond donor ×4 Gatekeeper aromatic ×2 Ionizable base ×2

Functional group

Secondary amine Phenol ×2 Chlorine Fluorine Imine

Ring system

Benzene ×2 Pyrimidine ×2

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.849150-
DOCK_BASE_INTER_RANK-0.814647-
DOCK_BASE_INTER_RANK-1.019220-
DOCK_BASE_INTER_RANK-1.022720-
DOCK_BASE_INTER_RANK-0.967771-
DOCK_BASE_INTER_RANK-0.806079-
DOCK_BASE_INTER_RANK-1.032940-
DOCK_BASE_INTER_RANK-0.896861-
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_COUNT14.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CLASH_COUNT16.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT22.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_EXPERIMENTT01-
DOCK_EXPERIMENTT04-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT13-
DOCK_EXPERIMENTT17-
DOCK_EXPERIMENTT19-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID4-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID13-
DOCK_EXPERIMENT_ID17-
DOCK_EXPERIMENT_ID19-
DOCK_EXPERIMENT_ID21-
DOCK_FINAL_RANK5.953233-
DOCK_FINAL_RANK1.568904-
DOCK_FINAL_RANK1.353098-
DOCK_FINAL_RANK5.038957-
DOCK_FINAL_RANK3.325720-
DOCK_FINAL_RANK2.802106-
DOCK_FINAL_RANK2.401865-
DOCK_FINAL_RANK3.233545-
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_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:ALA1111-
DOCK_IFP::A:ALA671-
DOCK_IFP::A:ARG1371-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG1411-
DOCK_IFP::A:ARG1541-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG2771-
DOCK_IFP::A:ARG2871-
DOCK_IFP::A:ARG291-
DOCK_IFP::A:ARG3311-
DOCK_IFP::A:ARG3611-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASN3271-
DOCK_IFP::A:ASN651-
DOCK_IFP::A:ASP3321-
DOCK_IFP::A:ASP881-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS3281-
DOCK_IFP::A:CYS3751-
DOCK_IFP::A:FAD5011-
DOCK_IFP::A:GLU1351-
DOCK_IFP::A:GLU2741-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLY1171-
DOCK_IFP::A:GLY2291-
DOCK_IFP::A:GLY2361-
DOCK_IFP::A:GLY2371-
DOCK_IFP::A:GLY2761-
DOCK_IFP::A:GLY2861-
DOCK_IFP::A:GLY3761-
DOCK_IFP::A:GLY3931-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:HIS1381-
DOCK_IFP::A:HIS1971-
DOCK_IFP::A:HIS2411-
DOCK_IFP::A:HIS3591-
DOCK_IFP::A:ILE1011-
DOCK_IFP::A:ILE1991-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:LEU3321-
DOCK_IFP::A:LEU3341-
DOCK_IFP::A:LYS1781-
DOCK_IFP::A:LYS1981-
DOCK_IFP::A:LYS691-
DOCK_IFP::A:MET1691-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET3331-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE1981-
DOCK_IFP::A:PHE2301-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO1151-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO2751-
DOCK_IFP::A:PRO991-
DOCK_IFP::A:SER1111-
DOCK_IFP::A:SER1121-
DOCK_IFP::A:SER1331-
DOCK_IFP::A:SER2001-
DOCK_IFP::A:SER3641-
DOCK_IFP::A:SER951-
DOCK_IFP::A:THR3601-
DOCK_IFP::A:THR571-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TRP251-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1911-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR3311-
DOCK_IFP::A:TYR3891-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL3621-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ARG481-
DOCK_IFP::B:ASP101-
DOCK_IFP::B:ASP521-
DOCK_IFP::B:CYS691-
DOCK_IFP::B:GLY1571-
DOCK_IFP::B:GLY701-
DOCK_IFP::B:GLY721-
DOCK_IFP::B:GLY741-
DOCK_IFP::B:HIS111-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:ILE731-
DOCK_IFP::B:MET531-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PRO121-
DOCK_IFP::B:PRO501-
DOCK_IFP::B:SER711-
DOCK_IFP::B:TRP471-
DOCK_IFP::B:TYR1621-
DOCK_IFP::B:TYR461-
DOCK_IFP::B:VAL1561-
DOCK_IFP::B:VAL301-
DOCK_IFP::B:VAL311-
DOCK_IFP::B:VAL491-
DOCK_IFP::C:ALA3631-
DOCK_IFP::C:ALA3651-
DOCK_IFP::C:ARG2871-
DOCK_IFP::C:ASP3271-
DOCK_IFP::C:CYS571-
DOCK_IFP::C:GLY561-
DOCK_IFP::C:ILE1991-
DOCK_IFP::C:LEU3341-
DOCK_IFP::C:LYS601-
DOCK_IFP::C:MET3331-
DOCK_IFP::C:NDP8001-
DOCK_IFP::C:PHE1821-
DOCK_IFP::C:PHE2031-
DOCK_IFP::C:PHE3671-
DOCK_IFP::C:PRO3361-
DOCK_IFP::C:PRO4351-
DOCK_IFP::C:SER1781-
DOCK_IFP::C:SER3641-
DOCK_IFP::C:THR3351-
DOCK_IFP::C:THR511-
DOCK_IFP::C:VAL3621-
DOCK_IFP::C:VAL551-
DOCK_IFP::D:ARG2871-
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_OVERLAP0.676715-
DOCK_MAX_CLASH_OVERLAP0.676639-
DOCK_MAX_CLASH_OVERLAP0.748865-
DOCK_MAX_CLASH_OVERLAP0.677362-
DOCK_MAX_CLASH_OVERLAP0.684853-
DOCK_MAX_CLASH_OVERLAP0.677205-
DOCK_MAX_CLASH_OVERLAP0.699170-
DOCK_MAX_CLASH_OVERLAP0.679808-
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_RANK5.921203-
DOCK_PRE_RANK1.525088-
DOCK_PRE_RANK1.324483-
DOCK_PRE_RANK4.991164-
DOCK_PRE_RANK3.287250-
DOCK_PRE_RANK2.742243-
DOCK_PRE_RANK2.360896-
DOCK_PRE_RANK3.196795-
DOCK_PRIMARY_POSE_ID434-
DOCK_PRIMARY_POSE_ID2392-
DOCK_PRIMARY_POSE_ID4384-
DOCK_PRIMARY_POSE_ID5780-
DOCK_PRIMARY_POSE_ID8457-
DOCK_PRIMARY_POSE_ID11243-
DOCK_PRIMARY_POSE_ID12504-
DOCK_PRIMARY_POSE_ID13917-
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_t04-
DOCK_REPORT_IDselection_import_t07-
DOCK_REPORT_IDselection_import_t09-
DOCK_REPORT_IDselection_import_t13-
DOCK_REPORT_IDselection_import_t17-
DOCK_REPORT_IDselection_import_t19-
DOCK_REPORT_IDselection_import_t21-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ARG29;A:ASN65;A:GLU31;A:GLY117;A:ILE8;A:LEU23;A:LEU28;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:THR57;A:TRP25;A:TYR122;A:VAL116-
DOCK_RESIDUE_CONTACTSA:ARG17;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:LYS198;A:NDP302;A:PHE113;A:PRO115;A:SER111;A:SER112;A:TYR191;A:TYR194;D:ARG287-
DOCK_RESIDUE_CONTACTSA:ARG14;A:CYS168;A:LEU208;A:LEU209;A:LYS178;A:MET169;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:PRO99;A:SER95;A:TRP221;A:TYR174;A:VAL206-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:ARG48;B:ASP52;B:GLY157;B:ILE45;B:MET53;B:PHE56;B:PRO50;B:TRP47;B:TYR162;B:VAL156;B:VAL30;B:VAL31;B:VAL49-
DOCK_RESIDUE_CONTACTSA:ALA111;A:ALA67;A:ARG154;A:ARG277;A:ASN327;A:ASP332;A:ASP88;A:CYS328;A:GLU274;A:GLY236;A:GLY237;A:GLY276;A:GLY393;A:HIS197;A:LYS69;A:PRO275;A:SER200;A:TYR331;A:TYR389-
DOCK_RESIDUE_CONTACTSA:ARG287;A:ARG331;A:ARG361;A:CYS375;A:FAD501;A:GLY229;A:GLY286;A:GLY376;A:HIS359;A:ILE199;A:LEU332;A:LEU334;A:MET333;A:PHE198;A:PHE230;A:SER364;A:THR360;A:VAL362-
DOCK_RESIDUE_CONTACTSC:ALA363;C:ALA365;C:ARG287;C:ASP327;C:CYS57;C:GLY56;C:ILE199;C:LEU334;C:LYS60;C:MET333;C:NDP800;C:PHE182;C:PHE203;C:PHE367;C:PRO336;C:PRO435;C:SER178;C:SER364;C:THR335;C:THR51;C:VAL362;C:VAL55-
DOCK_RESIDUE_CONTACTSA:ARG137;A:ARG141;A:ASN103;A:GLU135;A:HIS102;A:HIS138;A:ILE101;A:SER133;B:ASP10;B:CYS69;B:GLY70;B:GLY72;B:GLY74;B:HIS11;B:ILE73;B:PRO12;B:SER71;B:TYR46-
DOCK_SCAFFOLDC(=NNc1ncnc2c(Nc3ccccc3)ncnc12)c1ccccc1-
DOCK_SCAFFOLDC(=NNc1ncnc2c(Nc3ccccc3)ncnc12)c1ccccc1-
DOCK_SCAFFOLDC(=NNc1ncnc2c(Nc3ccccc3)ncnc12)c1ccccc1-
DOCK_SCAFFOLDC(=NNc1ncnc2c(Nc3ccccc3)ncnc12)c1ccccc1-
DOCK_SCAFFOLDC(=NNc1ncnc2c(Nc3ccccc3)ncnc12)c1ccccc1-
DOCK_SCAFFOLDC(=NNc1ncnc2c(Nc3ccccc3)ncnc12)c1ccccc1-
DOCK_SCAFFOLDC(=NNc1ncnc2c(Nc3ccccc3)ncnc12)c1ccccc1-
DOCK_SCAFFOLDC(=NNc1ncnc2c(Nc3ccccc3)ncnc12)c1ccccc1-
DOCK_SCORE-25.792600-
DOCK_SCORE-22.068000-
DOCK_SCORE-25.749100-
DOCK_SCORE-30.231100-
DOCK_SCORE-25.427000-
DOCK_SCORE-19.541600-
DOCK_SCORE-21.255000-
DOCK_SCORE-21.845700-
DOCK_SCORE_INTER-25.474500-
DOCK_SCORE_INTER-24.439400-
DOCK_SCORE_INTER-30.576600-
DOCK_SCORE_INTER-30.681700-
DOCK_SCORE_INTER-29.033100-
DOCK_SCORE_INTER-24.182400-
DOCK_SCORE_INTER-30.988300-
DOCK_SCORE_INTER-26.905800-
DOCK_SCORE_INTER_KCAL-6.084482-
DOCK_SCORE_INTER_KCAL-5.837253-
DOCK_SCORE_INTER_KCAL-7.303099-
DOCK_SCORE_INTER_KCAL-7.328201-
DOCK_SCORE_INTER_KCAL-6.934440-
DOCK_SCORE_INTER_KCAL-5.775870-
DOCK_SCORE_INTER_KCAL-7.401432-
DOCK_SCORE_INTER_KCAL-6.426343-
DOCK_SCORE_INTER_NORM-0.849150-
DOCK_SCORE_INTER_NORM-0.814647-
DOCK_SCORE_INTER_NORM-1.019220-
DOCK_SCORE_INTER_NORM-1.022720-
DOCK_SCORE_INTER_NORM-0.967771-
DOCK_SCORE_INTER_NORM-0.806079-
DOCK_SCORE_INTER_NORM-1.032940-
DOCK_SCORE_INTER_NORM-0.896861-
DOCK_SCORE_INTRA-0.318073-
DOCK_SCORE_INTRA2.371410-
DOCK_SCORE_INTRA4.827500-
DOCK_SCORE_INTRA0.450586-
DOCK_SCORE_INTRA3.606170-
DOCK_SCORE_INTRA4.583010-
DOCK_SCORE_INTRA9.733290-
DOCK_SCORE_INTRA5.060170-
DOCK_SCORE_INTRA_KCAL-0.075970-
DOCK_SCORE_INTRA_KCAL0.566402-
DOCK_SCORE_INTRA_KCAL1.153029-
DOCK_SCORE_INTRA_KCAL0.107621-
DOCK_SCORE_INTRA_KCAL0.861319-
DOCK_SCORE_INTRA_KCAL1.094634-
DOCK_SCORE_INTRA_KCAL2.324757-
DOCK_SCORE_INTRA_KCAL1.208601-
DOCK_SCORE_INTRA_NORM-0.010602-
DOCK_SCORE_INTRA_NORM0.079047-
DOCK_SCORE_INTRA_NORM0.160917-
DOCK_SCORE_INTRA_NORM0.015019-
DOCK_SCORE_INTRA_NORM0.120206-
DOCK_SCORE_INTRA_NORM0.152767-
DOCK_SCORE_INTRA_NORM0.324443-
DOCK_SCORE_INTRA_NORM0.168672-
DOCK_SCORE_KCAL-6.160459-
DOCK_SCORE_KCAL-5.270854-
DOCK_SCORE_KCAL-6.150070-
DOCK_SCORE_KCAL-7.220577-
DOCK_SCORE_KCAL-6.073137-
DOCK_SCORE_KCAL-4.667433-
DOCK_SCORE_KCAL-5.076672-
DOCK_SCORE_KCAL-5.217758-
DOCK_SCORE_NORM-0.859753-
DOCK_SCORE_NORM-0.735600-
DOCK_SCORE_NORM-0.858305-
DOCK_SCORE_NORM-1.007700-
DOCK_SCORE_NORM-0.847566-
DOCK_SCORE_NORM-0.651388-
DOCK_SCORE_NORM-0.708499-
DOCK_SCORE_NORM-0.728189-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.057746-
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_NORM0.001925-
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_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_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_FILET04_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET07_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET09_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET13_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET17_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET19_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET21_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC19H13ClFN7O2-
DOCK_SOURCE_FORMULAC19H13ClFN7O2-
DOCK_SOURCE_FORMULAC19H13ClFN7O2-
DOCK_SOURCE_FORMULAC19H13ClFN7O2-
DOCK_SOURCE_FORMULAC19H13ClFN7O2-
DOCK_SOURCE_FORMULAC19H13ClFN7O2-
DOCK_SOURCE_FORMULAC19H13ClFN7O2-
DOCK_SOURCE_FORMULAC19H13ClFN7O2-
DOCK_SOURCE_HBA9.000000-
DOCK_SOURCE_HBA9.000000-
DOCK_SOURCE_HBA9.000000-
DOCK_SOURCE_HBA9.000000-
DOCK_SOURCE_HBA9.000000-
DOCK_SOURCE_HBA9.000000-
DOCK_SOURCE_HBA9.000000-
DOCK_SOURCE_HBA9.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
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_LOGP3.813100-
DOCK_SOURCE_LOGP3.813100-
DOCK_SOURCE_LOGP3.813100-
DOCK_SOURCE_LOGP3.813100-
DOCK_SOURCE_LOGP3.813100-
DOCK_SOURCE_LOGP3.813100-
DOCK_SOURCE_LOGP3.813100-
DOCK_SOURCE_LOGP3.813100-
DOCK_SOURCE_MW425.811000-
DOCK_SOURCE_MW425.811000-
DOCK_SOURCE_MW425.811000-
DOCK_SOURCE_MW425.811000-
DOCK_SOURCE_MW425.811000-
DOCK_SOURCE_MW425.811000-
DOCK_SOURCE_MW425.811000-
DOCK_SOURCE_MW425.811000-
DOCK_SOURCE_NAMEOHD_MAC_28-
DOCK_SOURCE_NAMEOHD_MAC_28-
DOCK_SOURCE_NAMEOHD_MAC_28-
DOCK_SOURCE_NAMEOHD_MAC_28-
DOCK_SOURCE_NAMEOHD_MAC_28-
DOCK_SOURCE_NAMEOHD_MAC_28-
DOCK_SOURCE_NAMEOHD_MAC_28-
DOCK_SOURCE_NAMEOHD_MAC_28-
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_TPSA128.440000-
DOCK_SOURCE_TPSA128.440000-
DOCK_SOURCE_TPSA128.440000-
DOCK_SOURCE_TPSA128.440000-
DOCK_SOURCE_TPSA128.440000-
DOCK_SOURCE_TPSA128.440000-
DOCK_SOURCE_TPSA128.440000-
DOCK_SOURCE_TPSA128.440000-
DOCK_STRAIN_DELTA24.866190-
DOCK_STRAIN_DELTA31.636403-
DOCK_STRAIN_DELTA22.615613-
DOCK_STRAIN_DELTA33.678513-
DOCK_STRAIN_DELTA28.721740-
DOCK_STRAIN_DELTA39.403419-
DOCK_STRAIN_DELTA30.111153-
DOCK_STRAIN_DELTA27.733829-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_TARGETT01-
DOCK_TARGETT04-
DOCK_TARGETT07-
DOCK_TARGETT09-
DOCK_TARGETT13-
DOCK_TARGETT17-
DOCK_TARGETT19-
DOCK_TARGETT21-
EXACT_MASS425.08032855600004Da
FORMULAC19H13ClFN7O2-
HBA9-
HBD4-
LOGP3.8131000000000017-
MOL_WEIGHT425.8110000000001g/mol
QED_SCORE0.21568001458073924-
ROTATABLE_BONDS5-
TPSA128.44A^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
 1.353097567644366 -25.7491 15 0.79 - Best pose
T04 T04 selection_import_t04 1
native pose available
 1.5689038221460414 -22.068 14 0.74 - Best pose
T19 T19 selection_import_t19 1
native pose available
 2.401864520179564 -21.255 8 0.30 - Best pose
T17 T17 selection_import_t17 1
native pose available
 2.8021062899692493 -19.5416 8 0.67 - Best pose
T21 T21 selection_import_t21 1
native pose available
 3.2335447214745505 -21.8457 14 1.00 - Best pose
T13 T13 selection_import_t13 1
native pose available
 3.3257199474312427 -25.427 16 0.84 - Best pose
T09 T09 selection_import_t09 1
native pose available
 5.0389565873840985 -30.2311 11 0.52 - Best pose
T01 T01 selection_import_t01 1
native pose available
 5.953232707669325 -25.7926 12 0.57 - 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
321 1.353097567644366 -1.01922 -25.7491 9 16 15 0.79 0.67 0.60 0.60 - no geometry warning; 15 clashes; 4 protein contact clashes; 3 cofactor-context clashes; moderate strain Δ 22.6 Open pose
T04 — T04 1 poses · report selection_import_t04
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
359 1.5689038221460414 -0.814647 -22.068 9 14 14 0.74 0.67 0.60 0.80 - no geometry warning; 12 clashes; 6 protein contact clashes; 1 severe cofactor-context clash; high strain Δ 31.6 Open pose
T19 — T19 1 poses · report selection_import_t19
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
303 2.401864520179564 -1.03294 -21.255 7 22 8 0.30 0.08 0.40 0.25 - no geometry warning; 15 clashes; 1 protein clash; 2 cofactor-context clashes; high strain Δ 30.1 Open pose
T17 — T17 1 poses · report selection_import_t17
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 2.8021062899692493 -0.806079 -19.5416 8 18 8 0.67 1.00 1.00 1.00 - no geometry warning; 12 clashes; 1 protein clash; high strain Δ 39.4 Open pose
T21 — T21 1 poses · report selection_import_t21
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
359 3.2335447214745505 -0.896861 -21.8457 13 18 14 1.00 0.58 0.78 0.75 - no geometry warning; 16 clashes; 1 protein clash; moderate strain Δ 27.7 Open pose
T13 — T13 1 poses · report selection_import_t13
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
327 3.3257199474312427 -0.967771 -25.427 11 19 16 0.84 0.56 0.57 0.57 - no geometry warning; 13 clashes; 1 protein clash; moderate strain Δ 28.7 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
362 5.0389565873840985 -1.02272 -30.2311 6 15 11 0.52 0.29 0.33 0.33 - no geometry warning; 13 clashes; 3 protein clashes; high strain Δ 33.7 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
434 5.953232707669325 -0.84915 -25.7926 7 16 12 0.57 0.20 0.40 0.40 - no geometry warning; 14 clashes; 3 protein clashes; moderate strain Δ 24.9 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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