FAIRMol

OHD_TbNat_65

ID 2912

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

SMILES: O=C(/C=C/c1ccc(O)c(O)c1)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O

Formula: C18H16O8 | MW: 360.31800000000004

LogP: 1.7612999999999994 | TPSA: 144.52

HBA/HBD: 7/5 | RotB: 6

InChIKey: DOUMFZQKYFQNTF-WUTVXBCWSA-N

Recognized patterns

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

Bio motif

Catechol ×2 Michael acceptor Chalcone H-bond acceptor O ×3 H-bond donor ×5 Gatekeeper aromatic ×2 Michael acceptor (extended) Metal chelator ×2

Functional group

Carbonyl ×2 Carboxylic acid Ester Phenol ×4 Enone Ether Alkene

Ring system

Benzene ×2

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.290840-
DOCK_BASE_INTER_RANK-1.255210-
DOCK_BASE_INTER_RANK-0.998616-
DOCK_BASE_INTER_RANK-1.035720-
DOCK_BASE_INTER_RANK-0.905021-
DOCK_BASE_INTER_RANK-0.928097-
DOCK_BASE_INTER_RANK-1.210830-
DOCK_BASE_INTER_RANK-0.940251-
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_COUNT7.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_CONTACT_COUNT11.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT10-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENTT17-
DOCK_EXPERIMENTT19-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID8-
DOCK_EXPERIMENT_ID10-
DOCK_EXPERIMENT_ID11-
DOCK_EXPERIMENT_ID14-
DOCK_EXPERIMENT_ID17-
DOCK_EXPERIMENT_ID19-
DOCK_EXPERIMENT_ID21-
DOCK_FINAL_RANK2.515903-
DOCK_FINAL_RANK1.726166-
DOCK_FINAL_RANK4.249684-
DOCK_FINAL_RANK4.339478-
DOCK_FINAL_RANK4.435254-
DOCK_FINAL_RANK4.411040-
DOCK_FINAL_RANK3.086684-
DOCK_FINAL_RANK5.831249-
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:ALA2831-
DOCK_IFP::A:ALA3631-
DOCK_IFP::A:ALA401-
DOCK_IFP::A:ALA961-
DOCK_IFP::A:ARG1161-
DOCK_IFP::A:ARG1371-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1411-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG2421-
DOCK_IFP::A:ARG3371-
DOCK_IFP::A:ARG3611-
DOCK_IFP::A:ARG501-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN1251-
DOCK_IFP::A:ASN1751-
DOCK_IFP::A:ASN1931-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP2431-
DOCK_IFP::A:ASP3851-
DOCK_IFP::A:ASP471-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS3751-
DOCK_IFP::A:CYS721-
DOCK_IFP::A:FAD5011-
DOCK_IFP::A:GLN1241-
DOCK_IFP::A:GLN1661-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:GLY2291-
DOCK_IFP::A:GLY3761-
DOCK_IFP::A:GLY391-
DOCK_IFP::A:GLY731-
DOCK_IFP::A:GLY751-
DOCK_IFP::A:GLY771-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS141-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:ILE1261-
DOCK_IFP::A:ILE3781-
DOCK_IFP::A:ILE761-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU3321-
DOCK_IFP::A:LEU3341-
DOCK_IFP::A:LEU3391-
DOCK_IFP::A:LYS131-
DOCK_IFP::A:LYS1781-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET3331-
DOCK_IFP::A:MET781-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE1981-
DOCK_IFP::A:PHE2301-
DOCK_IFP::A:PHE3831-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO1671-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:SER2181-
DOCK_IFP::A:SER2821-
DOCK_IFP::A:SER3641-
DOCK_IFP::A:SER951-
DOCK_IFP::A:SER951-
DOCK_IFP::A:THR2411-
DOCK_IFP::A:THR3741-
DOCK_IFP::A:THR711-
DOCK_IFP::A:THR741-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR491-
DOCK_IFP::A:VAL1641-
DOCK_IFP::A:VAL1871-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2111-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL3361-
DOCK_IFP::A:VAL3621-
DOCK_IFP::A:VAL3811-
DOCK_IFP::B:ARG1131-
DOCK_IFP::B:ASP101-
DOCK_IFP::B:CYS691-
DOCK_IFP::B:GLY701-
DOCK_IFP::B:GLY721-
DOCK_IFP::B:GLY741-
DOCK_IFP::B:HIS111-
DOCK_IFP::B:ILE731-
DOCK_IFP::B:MET751-
DOCK_IFP::B:PRO121-
DOCK_IFP::B:SER711-
DOCK_IFP::B:TYR461-
DOCK_IFP::C:ARG2281-
DOCK_IFP::C:ARG2871-
DOCK_IFP::C:ARG3311-
DOCK_IFP::C:ASP3301-
DOCK_IFP::C:GLY1961-
DOCK_IFP::C:GLY1971-
DOCK_IFP::C:GLY2861-
DOCK_IFP::C:ILE2881-
DOCK_IFP::C:LEU2271-
DOCK_IFP::C:LEU3321-
DOCK_IFP::C:MET3331-
DOCK_IFP::C:NDP8001-
DOCK_IFP::C:PHE1981-
DOCK_IFP::C:PHE2301-
DOCK_IFP::C:TYR2211-
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_OVERLAP0.613598-
DOCK_MAX_CLASH_OVERLAP0.613658-
DOCK_MAX_CLASH_OVERLAP0.613543-
DOCK_MAX_CLASH_OVERLAP0.613549-
DOCK_MAX_CLASH_OVERLAP0.613522-
DOCK_MAX_CLASH_OVERLAP0.613630-
DOCK_MAX_CLASH_OVERLAP0.613644-
DOCK_MAX_CLASH_OVERLAP0.613544-
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_RANK2.492484-
DOCK_PRE_RANK1.684332-
DOCK_PRE_RANK4.177606-
DOCK_PRE_RANK4.304570-
DOCK_PRE_RANK4.402573-
DOCK_PRE_RANK4.372351-
DOCK_PRE_RANK3.049963-
DOCK_PRE_RANK5.791410-
DOCK_PRIMARY_POSE_ID4135-
DOCK_PRIMARY_POSE_ID4824-
DOCK_PRIMARY_POSE_ID6126-
DOCK_PRIMARY_POSE_ID6839-
DOCK_PRIMARY_POSE_ID8890-
DOCK_PRIMARY_POSE_ID10922-
DOCK_PRIMARY_POSE_ID12248-
DOCK_PRIMARY_POSE_ID13608-
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_t07-
DOCK_REPORT_IDselection_import_t08-
DOCK_REPORT_IDselection_import_t10-
DOCK_REPORT_IDselection_import_t11-
DOCK_REPORT_IDselection_import_t14-
DOCK_REPORT_IDselection_import_t17-
DOCK_REPORT_IDselection_import_t19-
DOCK_REPORT_IDselection_import_t21-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASN175;A:ASP161;A:CYS168;A:GLN166;A:GLY205;A:LEU208;A:LEU209;A:MET163;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO167;A:PRO210;A:SER95;A:TRP221;A:TYR174;A:VAL164;A:VAL206-
DOCK_RESIDUE_CONTACTSA:ALA96;A:ARG14;A:ASP161;A:LYS13;A:LYS178;A:NAP301;A:PHE97;A:PRO210;A:SER95;A:TYR174;A:VAL211-
DOCK_RESIDUE_CONTACTSA:ARG116;A:ARG140;A:ARG144;A:ASN106;A:CYS72;A:GLY73;A:GLY75;A:GLY77;A:HIS105;A:HIS14;A:HIS141;A:ILE76;A:MET78;A:THR74;A:TYR49-
DOCK_RESIDUE_CONTACTSA:ALA40;A:ASN125;A:ASN193;A:GLN124;A:GLU192;A:GLY191;A:GLY39;A:HIS144;A:HIS222;A:ILE126;A:LEU194;A:PHE189;A:PHE190;A:PHE74;A:SER218;A:THR71;A:VAL187;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSA:ALA283;A:ARG242;A:ARG337;A:ARG50;A:ASP243;A:ASP385;A:ASP47;A:GLU384;A:LEU339;A:PHE383;A:SER282;A:THR241;A:VAL336-
DOCK_RESIDUE_CONTACTSA:ALA363;A:ARG361;A:CYS375;A:FAD501;A:GLY229;A:GLY376;A:ILE378;A:LEU332;A:LEU334;A:MET333;A:PHE198;A:PHE230;A:SER364;A:THR374;A:VAL362;A:VAL381-
DOCK_RESIDUE_CONTACTSC:ARG228;C:ARG287;C:ARG331;C:ASP330;C:GLY196;C:GLY197;C:GLY286;C:ILE288;C:LEU227;C:LEU332;C:MET333;C:NDP800;C:PHE198;C:PHE230;C:TYR221-
DOCK_RESIDUE_CONTACTSA:ARG137;A:ARG141;A:ASN103;A:HIS102;B:ARG113;B:ASP10;B:CYS69;B:GLY70;B:GLY72;B:GLY74;B:HIS11;B:ILE73;B:MET75;B:PRO12;B:SER71;B:TYR46-
DOCK_SCAFFOLDO=C(C=Cc1ccccc1)OCCc1ccccc1-
DOCK_SCAFFOLDO=C(C=Cc1ccccc1)OCCc1ccccc1-
DOCK_SCAFFOLDO=C(C=Cc1ccccc1)OCCc1ccccc1-
DOCK_SCAFFOLDO=C(C=Cc1ccccc1)OCCc1ccccc1-
DOCK_SCAFFOLDO=C(C=Cc1ccccc1)OCCc1ccccc1-
DOCK_SCAFFOLDO=C(C=Cc1ccccc1)OCCc1ccccc1-
DOCK_SCAFFOLDO=C(C=Cc1ccccc1)OCCc1ccccc1-
DOCK_SCAFFOLDO=C(C=Cc1ccccc1)OCCc1ccccc1-
DOCK_SCORE-32.778400-
DOCK_SCORE-28.912900-
DOCK_SCORE-15.539700-
DOCK_SCORE-23.681400-
DOCK_SCORE-18.906200-
DOCK_SCORE-19.240900-
DOCK_SCORE-30.538900-
DOCK_SCORE-16.380100-
DOCK_SCORE_INTER-33.561800-
DOCK_SCORE_INTER-32.635400-
DOCK_SCORE_INTER-25.964000-
DOCK_SCORE_INTER-26.928800-
DOCK_SCORE_INTER-23.530600-
DOCK_SCORE_INTER-24.130500-
DOCK_SCORE_INTER-31.481600-
DOCK_SCORE_INTER-24.446500-
DOCK_SCORE_INTER_KCAL-8.016102-
DOCK_SCORE_INTER_KCAL-7.794835-
DOCK_SCORE_INTER_KCAL-6.201398-
DOCK_SCORE_INTER_KCAL-6.431836-
DOCK_SCORE_INTER_KCAL-5.620190-
DOCK_SCORE_INTER_KCAL-5.763473-
DOCK_SCORE_INTER_KCAL-7.519254-
DOCK_SCORE_INTER_KCAL-5.838949-
DOCK_SCORE_INTER_NORM-1.290840-
DOCK_SCORE_INTER_NORM-1.255210-
DOCK_SCORE_INTER_NORM-0.998616-
DOCK_SCORE_INTER_NORM-1.035720-
DOCK_SCORE_INTER_NORM-0.905021-
DOCK_SCORE_INTER_NORM-0.928097-
DOCK_SCORE_INTER_NORM-1.210830-
DOCK_SCORE_INTER_NORM-0.940251-
DOCK_SCORE_INTRA0.783397-
DOCK_SCORE_INTRA3.722430-
DOCK_SCORE_INTRA10.424300-
DOCK_SCORE_INTRA3.247430-
DOCK_SCORE_INTRA4.624340-
DOCK_SCORE_INTRA4.889630-
DOCK_SCORE_INTRA0.942743-
DOCK_SCORE_INTRA8.066460-
DOCK_SCORE_INTRA_KCAL0.187111-
DOCK_SCORE_INTRA_KCAL0.889088-
DOCK_SCORE_INTRA_KCAL2.489802-
DOCK_SCORE_INTRA_KCAL0.775636-
DOCK_SCORE_INTRA_KCAL1.104505-
DOCK_SCORE_INTRA_KCAL1.167869-
DOCK_SCORE_INTRA_KCAL0.225170-
DOCK_SCORE_INTRA_KCAL1.926642-
DOCK_SCORE_INTRA_NORM0.030131-
DOCK_SCORE_INTRA_NORM0.143171-
DOCK_SCORE_INTRA_NORM0.400936-
DOCK_SCORE_INTRA_NORM0.124901-
DOCK_SCORE_INTRA_NORM0.177859-
DOCK_SCORE_INTRA_NORM0.188063-
DOCK_SCORE_INTRA_NORM0.036259-
DOCK_SCORE_INTRA_NORM0.310249-
DOCK_SCORE_KCAL-7.828990-
DOCK_SCORE_KCAL-6.905731-
DOCK_SCORE_KCAL-3.711595-
DOCK_SCORE_KCAL-5.656208-
DOCK_SCORE_KCAL-4.515670-
DOCK_SCORE_KCAL-4.595612-
DOCK_SCORE_KCAL-7.294094-
DOCK_SCORE_KCAL-3.912321-
DOCK_SCORE_NORM-1.260710-
DOCK_SCORE_NORM-1.112040-
DOCK_SCORE_NORM-0.597680-
DOCK_SCORE_NORM-0.910822-
DOCK_SCORE_NORM-0.727162-
DOCK_SCORE_NORM-0.740035-
DOCK_SCORE_NORM-1.174570-
DOCK_SCORE_NORM-0.630003-
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_FILET07_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET08_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET10_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET11_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET14_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_FORMULAC18H16O8-
DOCK_SOURCE_FORMULAC18H16O8-
DOCK_SOURCE_FORMULAC18H16O8-
DOCK_SOURCE_FORMULAC18H16O8-
DOCK_SOURCE_FORMULAC18H16O8-
DOCK_SOURCE_FORMULAC18H16O8-
DOCK_SOURCE_FORMULAC18H16O8-
DOCK_SOURCE_FORMULAC18H16O8-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_LOGP1.761300-
DOCK_SOURCE_LOGP1.761300-
DOCK_SOURCE_LOGP1.761300-
DOCK_SOURCE_LOGP1.761300-
DOCK_SOURCE_LOGP1.761300-
DOCK_SOURCE_LOGP1.761300-
DOCK_SOURCE_LOGP1.761300-
DOCK_SOURCE_LOGP1.761300-
DOCK_SOURCE_MW360.318000-
DOCK_SOURCE_MW360.318000-
DOCK_SOURCE_MW360.318000-
DOCK_SOURCE_MW360.318000-
DOCK_SOURCE_MW360.318000-
DOCK_SOURCE_MW360.318000-
DOCK_SOURCE_MW360.318000-
DOCK_SOURCE_MW360.318000-
DOCK_SOURCE_NAMEOHD_TbNat_65-
DOCK_SOURCE_NAMEOHD_TbNat_65-
DOCK_SOURCE_NAMEOHD_TbNat_65-
DOCK_SOURCE_NAMEOHD_TbNat_65-
DOCK_SOURCE_NAMEOHD_TbNat_65-
DOCK_SOURCE_NAMEOHD_TbNat_65-
DOCK_SOURCE_NAMEOHD_TbNat_65-
DOCK_SOURCE_NAMEOHD_TbNat_65-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_TPSA144.520000-
DOCK_SOURCE_TPSA144.520000-
DOCK_SOURCE_TPSA144.520000-
DOCK_SOURCE_TPSA144.520000-
DOCK_SOURCE_TPSA144.520000-
DOCK_SOURCE_TPSA144.520000-
DOCK_SOURCE_TPSA144.520000-
DOCK_SOURCE_TPSA144.520000-
DOCK_STRAIN_DELTA18.802826-
DOCK_STRAIN_DELTA30.580582-
DOCK_STRAIN_DELTA44.703040-
DOCK_STRAIN_DELTA26.643732-
DOCK_STRAIN_DELTA25.277537-
DOCK_STRAIN_DELTA28.846034-
DOCK_STRAIN_DELTA27.716453-
DOCK_STRAIN_DELTA29.489217-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT07-
DOCK_TARGETT08-
DOCK_TARGETT10-
DOCK_TARGETT11-
DOCK_TARGETT14-
DOCK_TARGETT17-
DOCK_TARGETT19-
DOCK_TARGETT21-
EXACT_MASS360.08451747199996Da
FORMULAC18H16O8-
HBA7-
HBD5-
LOGP1.7612999999999994-
MOL_WEIGHT360.31800000000004g/mol
QED_SCORE0.29764821037336514-
ROTATABLE_BONDS6-
TPSA144.52A^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
 1.726165603324366 -28.9129 8 0.42 - Best pose
T07 T07 selection_import_t07 1
native pose available
 2.5159025534805233 -32.7784 15 0.79 - Best pose
T19 T19 selection_import_t19 1
native pose available
 3.0866835948633713 -30.5389 10 0.37 - Best pose
T10 T10 selection_import_t10 1
native pose available
 4.249683644980609 -15.5397 14 0.82 - Best pose
T11 T11 selection_import_t11 1
native pose available
 4.3394777699327225 -23.6814 14 0.78 - Best pose
T17 T17 selection_import_t17 1
native pose available
 4.411040433023151 -19.2409 8 0.67 - Best pose
T14 T14 selection_import_t14 1
native pose available
 4.435254214047893 -18.9062 8 0.53 - Best pose
T21 T21 selection_import_t21 1
native pose available
 5.831249337352885 -16.3801 13 0.93 - 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
83 1.726165603324366 -1.25521 -28.9129 14 11 8 0.42 0.50 0.80 0.80 - no geometry warning; 7 clashes; 1 protein clash; 1 severe cofactor-context clash; high strain Δ 30.6 Open 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
72 2.5159025534805233 -1.29084 -32.7784 8 20 15 0.79 0.33 0.40 0.40 - no geometry warning; 9 clashes; 2 protein clashes; 2 severe cofactor-context clashes 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
47 3.0866835948633713 -1.21083 -30.5389 12 15 10 0.37 0.00 0.20 0.50 - no geometry warning; 7 clashes; 3 protein clashes; 1 severe cofactor-context clash; moderate strain Δ 27.7 Open pose
T10 — T10 1 poses · report selection_import_t10
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
30 4.249683644980609 -0.998616 -15.5397 12 15 14 0.82 0.38 0.45 0.64 - no geometry warning; 11 clashes; 2 protein clashes; high strain Δ 44.7 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
65 4.3394777699327225 -1.03572 -23.6814 9 19 14 0.78 0.40 0.40 0.50 - no geometry warning; 9 clashes; 3 protein clashes; moderate strain Δ 26.6 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
79 4.411040433023151 -0.928097 -19.2409 8 16 8 0.67 1.00 1.00 1.00 - no geometry warning; 10 clashes; 3 protein clashes; moderate strain Δ 28.8 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
82 4.435254214047893 -0.905021 -18.9062 11 13 8 0.53 0.00 0.40 0.40 - no geometry warning; 8 clashes; 3 protein clashes; moderate strain Δ 25.3 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
50 5.831249337352885 -0.940251 -16.3801 15 16 13 0.93 0.50 0.56 0.62 - no geometry warning; 8 clashes; 3 protein clashes; moderate strain Δ 29.5 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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