FAIRMol

Z57183373

ID 509

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

SMILES: O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12

Formula: C15H10O6 | MW: 286.239

LogP: 2.282400000000001 | TPSA: 111.13000000000001

HBA/HBD: 6/4 | RotB: 1

InChIKey: IYRMWMYZSQPJKC-UHFFFAOYSA-N

Recognized patterns

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

Bio motif

Resorcinol H-bond acceptor O ×2 H-bond donor ×4 Gatekeeper aromatic ×2

Functional group

Phenol ×4

Ring system

Benzene ×2 Flavone

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.303500-
DOCK_BASE_INTER_RANK-1.610540-
DOCK_BASE_INTER_RANK-1.535580-
DOCK_BASE_INTER_RANK-1.213530-
DOCK_BASE_INTER_RANK-1.151540-
DOCK_BASE_INTER_RANK-1.353510-
DOCK_BASE_INTER_RANK-1.131140-
DOCK_BASE_INTER_RANK-1.352570-
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_COUNT9.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT11.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_EXPERIMENTT01-
DOCK_EXPERIMENTT05-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT13-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID5-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID11-
DOCK_EXPERIMENT_ID13-
DOCK_EXPERIMENT_ID15-
DOCK_EXPERIMENT_ID21-
DOCK_FINAL_RANK2.865880-
DOCK_FINAL_RANK3.730829-
DOCK_FINAL_RANK1.222861-
DOCK_FINAL_RANK2.896089-
DOCK_FINAL_RANK3.460429-
DOCK_FINAL_RANK3.547726-
DOCK_FINAL_RANK3.728278-
DOCK_FINAL_RANK2.991356-
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:ALA961-
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:ASN1031-
DOCK_IFP::A:ASN1121-
DOCK_IFP::A:ASP1811-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:GLN2201-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLU2741-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLY1171-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:GLY1991-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:GLY211-
DOCK_IFP::A:GLY2251-
DOCK_IFP::A:GLY2361-
DOCK_IFP::A:GLY2371-
DOCK_IFP::A:GLY2761-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:HIS1381-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS1971-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU2631-
DOCK_IFP::A:LYS1781-
DOCK_IFP::A:LYS691-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:MET1831-
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:PHE351-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO1131-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2751-
DOCK_IFP::A:SER2001-
DOCK_IFP::A:SER2071-
DOCK_IFP::A:SER601-
DOCK_IFP::A:SER951-
DOCK_IFP::A:THR1371-
DOCK_IFP::A:THR571-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR341-
DOCK_IFP::A:TYR3891-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1871-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL2301-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ARG1131-
DOCK_IFP::B:ARG481-
DOCK_IFP::B:ARG741-
DOCK_IFP::B:ASN2081-
DOCK_IFP::B:ASN2451-
DOCK_IFP::B:ASP521-
DOCK_IFP::B:ASP711-
DOCK_IFP::B:CYS691-
DOCK_IFP::B:GLY1571-
DOCK_IFP::B:GLY2141-
DOCK_IFP::B:GLY2151-
DOCK_IFP::B:GLY2461-
DOCK_IFP::B:GLY701-
DOCK_IFP::B:GLY721-
DOCK_IFP::B:GLY741-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:ILE731-
DOCK_IFP::B:LEU731-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:MET531-
DOCK_IFP::B:MET701-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PRO121-
DOCK_IFP::B:PRO2121-
DOCK_IFP::B:PRO2131-
DOCK_IFP::B:SER711-
DOCK_IFP::B:SER861-
DOCK_IFP::B:THR831-
DOCK_IFP::B:TRP471-
DOCK_IFP::B:TYR461-
DOCK_IFP::B:VAL1561-
DOCK_IFP::B:VAL491-
DOCK_IFP::B:VAL871-
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_OVERLAP0.624852-
DOCK_MAX_CLASH_OVERLAP0.626838-
DOCK_MAX_CLASH_OVERLAP0.624856-
DOCK_MAX_CLASH_OVERLAP0.626840-
DOCK_MAX_CLASH_OVERLAP0.624815-
DOCK_MAX_CLASH_OVERLAP0.626825-
DOCK_MAX_CLASH_OVERLAP0.624912-
DOCK_MAX_CLASH_OVERLAP0.624809-
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_RANK2.842924-
DOCK_PRE_RANK3.715064-
DOCK_PRE_RANK1.195378-
DOCK_PRE_RANK2.876163-
DOCK_PRE_RANK3.447632-
DOCK_PRE_RANK3.532965-
DOCK_PRE_RANK3.713575-
DOCK_PRE_RANK2.976289-
DOCK_PRIMARY_POSE_ID507-
DOCK_PRIMARY_POSE_ID3128-
DOCK_PRIMARY_POSE_ID4495-
DOCK_PRIMARY_POSE_ID5882-
DOCK_PRIMARY_POSE_ID7221-
DOCK_PRIMARY_POSE_ID8576-
DOCK_PRIMARY_POSE_ID10019-
DOCK_PRIMARY_POSE_ID14031-
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_t05-
DOCK_REPORT_IDselection_import_t07-
DOCK_REPORT_IDselection_import_t09-
DOCK_REPORT_IDselection_import_t11-
DOCK_REPORT_IDselection_import_t13-
DOCK_REPORT_IDselection_import_t15-
DOCK_REPORT_IDselection_import_t21-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ASP22;A:GLU31;A:GLY117;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:NAP201;A:PHE35;A:SER60;A:THR137;A:THR57;A:TYR122;A:TYR34;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ARG17;A:ASP181;A:GLY225;A:LEU188;A:LEU226;A:LEU229;A:MET183;A:NDP302;A:PHE113;A:TYR194;A:VAL230;D:ARG287-
DOCK_RESIDUE_CONTACTSA:ALA96;A:ARG14;A:CYS168;A:GLY205;A:LEU208;A:LEU209;A:LEU263;A:LYS178;A:MET163;A:NAP301;A:PHE97;A:PRO210;A:SER207;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:SER86;B:THR83;B:TRP47;B:VAL156;B:VAL49;B:VAL87-
DOCK_RESIDUE_CONTACTSA:GLN220;A:GLU192;A:GLY191;A:HIS144;A:HIS222;A:LEU194;A:PHE189;A:PHE190;A:VAL187;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSA:ALA111;A:ALA67;A:ARG154;A:ARG277;A:ASN112;A:GLU274;A:GLY199;A:GLY236;A:GLY237;A:GLY276;A:HIS197;A:LYS69;A:PRO113;A:PRO275;A:SER200;A:TYR389-
DOCK_RESIDUE_CONTACTSB:ARG74;B:ASN208;B:ASN245;B:ASP71;B:GLY214;B:GLY215;B:GLY246;B:LEU73;B:LYS211;B:MET70;B:PRO212;B:PRO213-
DOCK_RESIDUE_CONTACTSA:ARG137;A:ARG141;A:ASN103;A:HIS102;A:HIS138;B:ARG113;B:CYS69;B:GLY70;B:GLY72;B:GLY74;B:ILE73;B:PRO12;B:SER71;B:TYR46-
DOCK_SCAFFOLDO=c1cc(-c2ccccc2)oc2ccccc12-
DOCK_SCAFFOLDO=c1cc(-c2ccccc2)oc2ccccc12-
DOCK_SCAFFOLDO=c1cc(-c2ccccc2)oc2ccccc12-
DOCK_SCAFFOLDO=c1cc(-c2ccccc2)oc2ccccc12-
DOCK_SCAFFOLDO=c1cc(-c2ccccc2)oc2ccccc12-
DOCK_SCAFFOLDO=c1cc(-c2ccccc2)oc2ccccc12-
DOCK_SCAFFOLDO=c1cc(-c2ccccc2)oc2ccccc12-
DOCK_SCAFFOLDO=c1cc(-c2ccccc2)oc2ccccc12-
DOCK_SCORE-24.847500-
DOCK_SCORE-34.097000-
DOCK_SCORE-29.342400-
DOCK_SCORE-24.220400-
DOCK_SCORE-23.977300-
DOCK_SCORE-28.258300-
DOCK_SCORE-23.495500-
DOCK_SCORE-28.522200-
DOCK_SCORE_INTER-27.373400-
DOCK_SCORE_INTER-33.821300-
DOCK_SCORE_INTER-32.247200-
DOCK_SCORE_INTER-25.484100-
DOCK_SCORE_INTER-24.182400-
DOCK_SCORE_INTER-28.423700-
DOCK_SCORE_INTER-23.753900-
DOCK_SCORE_INTER-28.404000-
DOCK_SCORE_INTER_KCAL-6.538027-
DOCK_SCORE_INTER_KCAL-8.078082-
DOCK_SCORE_INTER_KCAL-7.702115-
DOCK_SCORE_INTER_KCAL-6.086775-
DOCK_SCORE_INTER_KCAL-5.775870-
DOCK_SCORE_INTER_KCAL-6.788887-
DOCK_SCORE_INTER_KCAL-5.673524-
DOCK_SCORE_INTER_KCAL-6.784182-
DOCK_SCORE_INTER_NORM-1.303500-
DOCK_SCORE_INTER_NORM-1.610540-
DOCK_SCORE_INTER_NORM-1.535580-
DOCK_SCORE_INTER_NORM-1.213530-
DOCK_SCORE_INTER_NORM-1.151540-
DOCK_SCORE_INTER_NORM-1.353510-
DOCK_SCORE_INTER_NORM-1.131140-
DOCK_SCORE_INTER_NORM-1.352570-
DOCK_SCORE_INTRA2.525860-
DOCK_SCORE_INTRA-0.275638-
DOCK_SCORE_INTRA2.904820-
DOCK_SCORE_INTRA1.263680-
DOCK_SCORE_INTRA0.205109-
DOCK_SCORE_INTRA0.165386-
DOCK_SCORE_INTRA0.258330-
DOCK_SCORE_INTRA-0.118227-
DOCK_SCORE_INTRA_KCAL0.603292-
DOCK_SCORE_INTRA_KCAL-0.065835-
DOCK_SCORE_INTRA_KCAL0.693805-
DOCK_SCORE_INTRA_KCAL0.301825-
DOCK_SCORE_INTRA_KCAL0.048989-
DOCK_SCORE_INTRA_KCAL0.039502-
DOCK_SCORE_INTRA_KCAL0.061701-
DOCK_SCORE_INTRA_KCAL-0.028238-
DOCK_SCORE_INTRA_NORM0.120279-
DOCK_SCORE_INTRA_NORM-0.013126-
DOCK_SCORE_INTRA_NORM0.138325-
DOCK_SCORE_INTRA_NORM0.060175-
DOCK_SCORE_INTRA_NORM0.009767-
DOCK_SCORE_INTRA_NORM0.007876-
DOCK_SCORE_INTRA_NORM0.012301-
DOCK_SCORE_INTRA_NORM-0.005630-
DOCK_SCORE_KCAL-5.934726-
DOCK_SCORE_KCAL-8.143932-
DOCK_SCORE_KCAL-7.008315-
DOCK_SCORE_KCAL-5.784946-
DOCK_SCORE_KCAL-5.726882-
DOCK_SCORE_KCAL-6.749382-
DOCK_SCORE_KCAL-5.611806-
DOCK_SCORE_KCAL-6.812413-
DOCK_SCORE_NORM-1.183220-
DOCK_SCORE_NORM-1.623670-
DOCK_SCORE_NORM-1.397260-
DOCK_SCORE_NORM-1.153350-
DOCK_SCORE_NORM-1.141780-
DOCK_SCORE_NORM-1.345630-
DOCK_SCORE_NORM-1.118840-
DOCK_SCORE_NORM-1.358200-
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_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_FILET05_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_FILET11_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET13_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET15_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET21_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC15H10O6-
DOCK_SOURCE_FORMULAC15H10O6-
DOCK_SOURCE_FORMULAC15H10O6-
DOCK_SOURCE_FORMULAC15H10O6-
DOCK_SOURCE_FORMULAC15H10O6-
DOCK_SOURCE_FORMULAC15H10O6-
DOCK_SOURCE_FORMULAC15H10O6-
DOCK_SOURCE_FORMULAC15H10O6-
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_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_ATOMS21.000000-
DOCK_SOURCE_HEAVY_ATOMS21.000000-
DOCK_SOURCE_HEAVY_ATOMS21.000000-
DOCK_SOURCE_HEAVY_ATOMS21.000000-
DOCK_SOURCE_HEAVY_ATOMS21.000000-
DOCK_SOURCE_HEAVY_ATOMS21.000000-
DOCK_SOURCE_HEAVY_ATOMS21.000000-
DOCK_SOURCE_HEAVY_ATOMS21.000000-
DOCK_SOURCE_LOGP2.282400-
DOCK_SOURCE_LOGP2.282400-
DOCK_SOURCE_LOGP2.282400-
DOCK_SOURCE_LOGP2.282400-
DOCK_SOURCE_LOGP2.282400-
DOCK_SOURCE_LOGP2.282400-
DOCK_SOURCE_LOGP2.282400-
DOCK_SOURCE_LOGP2.282400-
DOCK_SOURCE_MW286.239000-
DOCK_SOURCE_MW286.239000-
DOCK_SOURCE_MW286.239000-
DOCK_SOURCE_MW286.239000-
DOCK_SOURCE_MW286.239000-
DOCK_SOURCE_MW286.239000-
DOCK_SOURCE_MW286.239000-
DOCK_SOURCE_MW286.239000-
DOCK_SOURCE_NAMEZ57183373-
DOCK_SOURCE_NAMEZ57183373-
DOCK_SOURCE_NAMEZ57183373-
DOCK_SOURCE_NAMEZ57183373-
DOCK_SOURCE_NAMEZ57183373-
DOCK_SOURCE_NAMEZ57183373-
DOCK_SOURCE_NAMEZ57183373-
DOCK_SOURCE_NAMEZ57183373-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_TPSA111.130000-
DOCK_SOURCE_TPSA111.130000-
DOCK_SOURCE_TPSA111.130000-
DOCK_SOURCE_TPSA111.130000-
DOCK_SOURCE_TPSA111.130000-
DOCK_SOURCE_TPSA111.130000-
DOCK_SOURCE_TPSA111.130000-
DOCK_SOURCE_TPSA111.130000-
DOCK_STRAIN_DELTA18.434859-
DOCK_STRAIN_DELTA11.814825-
DOCK_STRAIN_DELTA21.829119-
DOCK_STRAIN_DELTA15.875838-
DOCK_STRAIN_DELTA8.344228-
DOCK_STRAIN_DELTA10.705853-
DOCK_STRAIN_DELTA10.640160-
DOCK_STRAIN_DELTA11.049908-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT01-
DOCK_TARGETT05-
DOCK_TARGETT07-
DOCK_TARGETT09-
DOCK_TARGETT11-
DOCK_TARGETT13-
DOCK_TARGETT15-
DOCK_TARGETT21-
EXACT_MASS286.04773804Da
FORMULAC15H10O6-
HBA6-
HBD4-
LOGP2.282400000000001-
MOL_WEIGHT286.239g/mol
QED_SCORE0.5458513994143424-
ROTATABLE_BONDS1-
TPSA111.13000000000001A^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
 1.222860932044016 -29.3424 14 0.74 - Best pose
T01 T01 selection_import_t01 1
native pose available
 2.8658798137281876 -24.8475 16 0.76 - Best pose
T09 T09 selection_import_t09 1
native pose available
 2.896089366624946 -24.2204 11 0.52 - Best pose
T21 T21 selection_import_t21 1
native pose available
 2.991356188843517 -28.5222 12 0.86 - Best pose
T11 T11 selection_import_t11 1
native pose available
 3.4604292682728732 -23.9773 11 0.61 - Best pose
T13 T13 selection_import_t13 1
native pose available
 3.547725783304717 -28.2583 13 0.68 - Best pose
T15 T15 selection_import_t15 1
native pose available
 3.728277754062 -23.4955 9 0.69 - Best pose
T05 T05 selection_import_t05 1
native pose available
 3.7308293894761544 -34.097 10 0.59 - 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
432 1.222860932044016 -1.53558 -29.3424 10 17 14 0.74 0.83 0.80 0.80 - no geometry warning; 9 clashes; 1 protein clash; 1 severe cofactor-context clash; moderate strain Δ 21.8 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
507 2.8658798137281876 -1.3035 -24.8475 6 17 16 0.76 0.40 0.40 0.40 - no geometry warning; 9 clashes; 2 protein clashes; 1 cofactor-context clash 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
464 2.896089366624946 -1.21353 -24.2204 8 14 11 0.52 0.14 0.33 0.33 - no geometry warning; 9 clashes; 2 protein clashes 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
473 2.991356188843517 -1.35257 -28.5222 12 14 12 0.86 0.50 0.56 0.75 - no geometry warning; 9 clashes; 2 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
447 3.4604292682728732 -1.15154 -23.9773 9 11 11 0.61 0.60 0.80 1.00 - no geometry warning; 8 clashes; 2 protein clashes 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
446 3.547725783304717 -1.35351 -28.2583 6 16 13 0.68 0.33 0.43 0.57 - no geometry warning; 9 clashes; 3 protein 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
533 3.728277754062 -1.13114 -23.4955 8 12 9 0.69 - - - - no geometry warning; 9 clashes; 2 protein clashes 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
418 3.7308293894761544 -1.61054 -34.097 11 12 10 0.59 0.43 0.33 0.60 - no geometry warning; 9 clashes; 3 protein clashes; 2 cofactor-context clashes 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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