FAIRMol

OHD_Leishmania_380

ID 345

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (40)
2D structure

SMILES: O=c1cc(-c2ccc(O)c(-c3c(O)cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc34)c2)oc2cc(O)cc(O)c12

Formula: C30H18O10 | MW: 538.4640000000003

LogP: 5.134000000000007 | TPSA: 181.8

HBA/HBD: 10/6 | RotB: 3

InChIKey: YUSWMAULDXZHPY-UHFFFAOYSA-N

Recognized patterns

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

Bio motif

Biphenyl Resorcinol ×2 H-bond acceptor O ×4 H-bond donor ×6 Gatekeeper aromatic ×4

Functional group

Phenol ×6

Ring system

Benzene ×4 Flavone ×2
3D loads on demand to keep the page fast.

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.792960-
DOCK_BASE_INTER_RANK-0.864399-
DOCK_BASE_INTER_RANK-0.592350-
DOCK_BASE_INTER_RANK-0.540453-
DOCK_BASE_INTER_RANK-0.643723-
DOCK_BASE_INTER_RANK-0.524807-
DOCK_BASE_INTER_RANK-0.771639-
DOCK_BASE_INTER_RANK-0.543719-
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_COUNT19.000000-
DOCK_CLASH_COUNT18.000000-
DOCK_CLASH_COUNT20.000000-
DOCK_CLASH_COUNT21.000000-
DOCK_CLASH_COUNT18.000000-
DOCK_CLASH_COUNT19.000000-
DOCK_CLASH_COUNT18.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT10.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENTT19-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID10-
DOCK_EXPERIMENT_ID12-
DOCK_EXPERIMENT_ID13-
DOCK_EXPERIMENT_ID16-
DOCK_EXPERIMENT_ID17-
DOCK_EXPERIMENT_ID19-
DOCK_FINAL_RANK5.967331-
DOCK_FINAL_RANK6.966898-
DOCK_FINAL_RANK6.295114-
DOCK_FINAL_RANK6.515633-
DOCK_FINAL_RANK7.890647-
DOCK_FINAL_RANK5.759982-
DOCK_FINAL_RANK6.790027-
DOCK_FINAL_RANK7.733676-
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:ARG1371-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1411-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG221-
DOCK_IFP::A:ARG291-
DOCK_IFP::A:ARG3421-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASN201-
DOCK_IFP::A:ASN221-
DOCK_IFP::A:ASN651-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:ASP3851-
DOCK_IFP::A:GLN1041-
DOCK_IFP::A:GLN3411-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLU3431-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1381-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU261-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:LEU3391-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:MET1011-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET3861-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE2841-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO3401-
DOCK_IFP::A:PRO3441-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:SER1091-
DOCK_IFP::A:SER141-
DOCK_IFP::A:SER2821-
DOCK_IFP::A:SER601-
DOCK_IFP::A:THR1371-
DOCK_IFP::A:THR211-
DOCK_IFP::A:THR2851-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR341-
DOCK_IFP::A:TYR941-
DOCK_IFP::A:TYR971-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ALA2091-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:ARG1131-
DOCK_IFP::B:ARG1161-
DOCK_IFP::B:ARG461-
DOCK_IFP::B:ARG481-
DOCK_IFP::B:ARG741-
DOCK_IFP::B:ASN2081-
DOCK_IFP::B:ASN2451-
DOCK_IFP::B:ASP101-
DOCK_IFP::B:ASP131-
DOCK_IFP::B:ASP521-
DOCK_IFP::B:CYS691-
DOCK_IFP::B:CYS721-
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:GLY731-
DOCK_IFP::B:GLY741-
DOCK_IFP::B:GLY751-
DOCK_IFP::B:GLY771-
DOCK_IFP::B:HIS111-
DOCK_IFP::B:HIS141-
DOCK_IFP::B:ILE151-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:ILE761-
DOCK_IFP::B:LEU731-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:LYS891-
DOCK_IFP::B:MET531-
DOCK_IFP::B:MET701-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PHE831-
DOCK_IFP::B:PHE911-
DOCK_IFP::B:PRO121-
DOCK_IFP::B:PRO2121-
DOCK_IFP::B:PRO2131-
DOCK_IFP::B:PRO501-
DOCK_IFP::B:SER441-
DOCK_IFP::B:SER711-
DOCK_IFP::B:SER741-
DOCK_IFP::B:SER861-
DOCK_IFP::B:THR831-
DOCK_IFP::B:TRP471-
DOCK_IFP::B:TYR461-
DOCK_IFP::B:TYR491-
DOCK_IFP::B:VAL1561-
DOCK_IFP::B:VAL491-
DOCK_IFP::B:VAL871-
DOCK_IFP::B:VAL881-
DOCK_IFP::C:ARG2221-
DOCK_IFP::C:ARG2281-
DOCK_IFP::C:ASP3301-
DOCK_IFP::C:GLN1651-
DOCK_IFP::C:GLY1961-
DOCK_IFP::C:GLY1971-
DOCK_IFP::C:ILE2881-
DOCK_IFP::C:LEU2271-
DOCK_IFP::C:LEU3321-
DOCK_IFP::C:LEU3341-
DOCK_IFP::C:LYS3061-
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_OVERLAP0.628792-
DOCK_MAX_CLASH_OVERLAP0.631416-
DOCK_MAX_CLASH_OVERLAP0.628037-
DOCK_MAX_CLASH_OVERLAP0.631410-
DOCK_MAX_CLASH_OVERLAP0.628071-
DOCK_MAX_CLASH_OVERLAP0.631322-
DOCK_MAX_CLASH_OVERLAP0.631379-
DOCK_MAX_CLASH_OVERLAP0.631446-
DOCK_POSE_COUNT5-
DOCK_POSE_COUNT5-
DOCK_POSE_COUNT5-
DOCK_POSE_COUNT5-
DOCK_POSE_COUNT5-
DOCK_POSE_COUNT5-
DOCK_POSE_COUNT5-
DOCK_POSE_COUNT5-
DOCK_PRE_RANK5.254480-
DOCK_PRE_RANK5.372409-
DOCK_PRE_RANK5.493223-
DOCK_PRE_RANK5.654730-
DOCK_PRE_RANK7.131397-
DOCK_PRE_RANK5.027099-
DOCK_PRE_RANK6.123320-
DOCK_PRE_RANK7.028882-
DOCK_PRIMARY_POSE_ID106-
DOCK_PRIMARY_POSE_ID15316-
DOCK_PRIMARY_POSE_ID23075-
DOCK_PRIMARY_POSE_ID28138-
DOCK_PRIMARY_POSE_ID30887-
DOCK_PRIMARY_POSE_ID42170-
DOCK_PRIMARY_POSE_ID44810-
DOCK_PRIMARY_POSE_ID49938-
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_IDdockmulti_91311c650f2e_T02-
DOCK_REPORT_IDdockmulti_91311c650f2e_T09-
DOCK_REPORT_IDdockmulti_91311c650f2e_T12-
DOCK_REPORT_IDdockmulti_91311c650f2e_T14-
DOCK_REPORT_IDdockmulti_91311c650f2e_T15-
DOCK_REPORT_IDdockmulti_91311c650f2e_T18-
DOCK_REPORT_IDdockmulti_91311c650f2e_T19-
DOCK_REPORT_IDdockmulti_91311c650f2e_T21-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ARG29;A:ASN65;A:ASP22;A:GLU31;A:ILE61;A:ILE8;A:LEU28;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:SER60;A:THR137;A:TYR122;A:TYR34;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:ARG48;B:ASP52;B:GLY157;B:ILE45;B:MET53;B:PHE56;B:PHE91;B:PRO50;B:SER44;B:SER86;B:THR83;B:TRP47;B:VAL156;B:VAL49;B:VAL87-
DOCK_RESIDUE_CONTACTSA:ARG140;A:ARG144;A:GLN104;A:HIS105;A:MET101;A:TYR97;B:ARG116;B:ARG46;B:ASP13;B:CYS72;B:GLY73;B:GLY75;B:GLY77;B:HIS14;B:ILE15;B:ILE76;B:SER74;B:TYR49-
DOCK_RESIDUE_CONTACTSA:ARG22;A:ARG342;A:ASN20;A:ASP385;A:GLN341;A:GLU343;A:GLU384;A:LEU339;A:MET386;A:PHE284;A:PRO340;A:PRO344;A:SER282;A:THR21;A:THR285-
DOCK_RESIDUE_CONTACTSB:ALA209;B:ALA90;B:ARG74;B:ASN208;B:ASN245;B:GLY214;B:GLY215;B:GLY246;B:LEU73;B:LYS211;B:LYS89;B:MET70;B:PHE83;B:PRO212;B:PRO213;B:VAL88-
DOCK_RESIDUE_CONTACTSA:ASN22;A:GLU18;A:ILE339;A:LEU17;A:LEU26;A:MET113;A:SER109;A:SER14;A:TRP21;A:TYR110-
DOCK_RESIDUE_CONTACTSC:ARG222;C:ARG228;C:ASP330;C:GLN165;C:GLY196;C:GLY197;C:ILE288;C:LEU227;C:LEU332;C:LEU334;C:LYS306;C:MET333;C:NDP800;C:PHE198;C:PHE230;C:TYR221-
DOCK_RESIDUE_CONTACTSA:ARG137;A:ARG141;A:ASN103;A:HIS102;A:HIS138;A:TYR94;B:ARG113;B:ASP10;B:CYS69;B:GLY70;B:GLY72;B:GLY74;B:HIS11;B:PRO12;B:SER71;B:TYR46-
DOCK_SCAFFOLDO=c1cc(-c2cccc(-c3cccc4c(=O)cc(-c5ccccc5)oc34)c2)oc2ccccc12-
DOCK_SCAFFOLDO=c1cc(-c2cccc(-c3cccc4c(=O)cc(-c5ccccc5)oc34)c2)oc2ccccc12-
DOCK_SCAFFOLDO=c1cc(-c2cccc(-c3cccc4c(=O)cc(-c5ccccc5)oc34)c2)oc2ccccc12-
DOCK_SCAFFOLDO=c1cc(-c2cccc(-c3cccc4c(=O)cc(-c5ccccc5)oc34)c2)oc2ccccc12-
DOCK_SCAFFOLDO=c1cc(-c2cccc(-c3cccc4c(=O)cc(-c5ccccc5)oc34)c2)oc2ccccc12-
DOCK_SCAFFOLDO=c1cc(-c2cccc(-c3cccc4c(=O)cc(-c5ccccc5)oc34)c2)oc2ccccc12-
DOCK_SCAFFOLDO=c1cc(-c2cccc(-c3cccc4c(=O)cc(-c5ccccc5)oc34)c2)oc2ccccc12-
DOCK_SCAFFOLDO=c1cc(-c2cccc(-c3cccc4c(=O)cc(-c5ccccc5)oc34)c2)oc2ccccc12-
DOCK_SCORE-25.178600-
DOCK_SCORE-31.009100-
DOCK_SCORE-19.848800-
DOCK_SCORE-20.135300-
DOCK_SCORE-25.788300-
DOCK_SCORE-18.943500-
DOCK_SCORE-31.403500-
DOCK_SCORE-18.506500-
DOCK_SCORE_INTER-31.718400-
DOCK_SCORE_INTER-34.576000-
DOCK_SCORE_INTER-23.694000-
DOCK_SCORE_INTER-21.618100-
DOCK_SCORE_INTER-25.748900-
DOCK_SCORE_INTER-20.992300-
DOCK_SCORE_INTER-30.865600-
DOCK_SCORE_INTER-21.748800-
DOCK_SCORE_INTER_KCAL-7.575813-
DOCK_SCORE_INTER_KCAL-8.258339-
DOCK_SCORE_INTER_KCAL-5.659217-
DOCK_SCORE_INTER_KCAL-5.163397-
DOCK_SCORE_INTER_KCAL-6.150022-
DOCK_SCORE_INTER_KCAL-5.013927-
DOCK_SCORE_INTER_KCAL-7.372125-
DOCK_SCORE_INTER_KCAL-5.194614-
DOCK_SCORE_INTER_NORM-0.792960-
DOCK_SCORE_INTER_NORM-0.864399-
DOCK_SCORE_INTER_NORM-0.592350-
DOCK_SCORE_INTER_NORM-0.540453-
DOCK_SCORE_INTER_NORM-0.643723-
DOCK_SCORE_INTER_NORM-0.524807-
DOCK_SCORE_INTER_NORM-0.771639-
DOCK_SCORE_INTER_NORM-0.543719-
DOCK_SCORE_INTRA6.539790-
DOCK_SCORE_INTRA3.566890-
DOCK_SCORE_INTRA3.845180-
DOCK_SCORE_INTRA1.482830-
DOCK_SCORE_INTRA-0.039409-
DOCK_SCORE_INTRA2.048840-
DOCK_SCORE_INTRA-0.537896-
DOCK_SCORE_INTRA3.195150-
DOCK_SCORE_INTRA_KCAL1.562003-
DOCK_SCORE_INTRA_KCAL0.851937-
DOCK_SCORE_INTRA_KCAL0.918406-
DOCK_SCORE_INTRA_KCAL0.354168-
DOCK_SCORE_INTRA_KCAL-0.009413-
DOCK_SCORE_INTRA_KCAL0.489357-
DOCK_SCORE_INTRA_KCAL-0.128474-
DOCK_SCORE_INTRA_KCAL0.763149-
DOCK_SCORE_INTRA_NORM0.163495-
DOCK_SCORE_INTRA_NORM0.089172-
DOCK_SCORE_INTRA_NORM0.096130-
DOCK_SCORE_INTRA_NORM0.037071-
DOCK_SCORE_INTRA_NORM-0.000985-
DOCK_SCORE_INTRA_NORM0.051221-
DOCK_SCORE_INTRA_NORM-0.013447-
DOCK_SCORE_INTRA_NORM0.079879-
DOCK_SCORE_KCAL-6.013808-
DOCK_SCORE_KCAL-7.406399-
DOCK_SCORE_KCAL-4.740806-
DOCK_SCORE_KCAL-4.809236-
DOCK_SCORE_KCAL-6.159432-
DOCK_SCORE_KCAL-4.524579-
DOCK_SCORE_KCAL-7.500600-
DOCK_SCORE_KCAL-4.420203-
DOCK_SCORE_NORM-0.629465-
DOCK_SCORE_NORM-0.775227-
DOCK_SCORE_NORM-0.496220-
DOCK_SCORE_NORM-0.503383-
DOCK_SCORE_NORM-0.644708-
DOCK_SCORE_NORM-0.473586-
DOCK_SCORE_NORM-0.785087-
DOCK_SCORE_NORM-0.462663-
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_RESTR0.047112-
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_NORM0.001178-
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_FILEresults_T02_top1000.sdf-
DOCK_SOURCE_FILEresults_T09_top1000.sdf-
DOCK_SOURCE_FILEresults_T12_top1000.sdf-
DOCK_SOURCE_FILEresults_T14_top1000.sdf-
DOCK_SOURCE_FILEresults_T15_top1000.sdf-
DOCK_SOURCE_FILEresults_T18_top1000.sdf-
DOCK_SOURCE_FILEresults_T19_top1000.sdf-
DOCK_SOURCE_FILEresults_T21_top1000.sdf-
DOCK_SOURCE_FORMULAC30H18O10-
DOCK_SOURCE_FORMULAC30H18O10-
DOCK_SOURCE_FORMULAC30H18O10-
DOCK_SOURCE_FORMULAC30H18O10-
DOCK_SOURCE_FORMULAC30H18O10-
DOCK_SOURCE_FORMULAC30H18O10-
DOCK_SOURCE_FORMULAC30H18O10-
DOCK_SOURCE_FORMULAC30H18O10-
DOCK_SOURCE_HBA10.000000-
DOCK_SOURCE_HBA10.000000-
DOCK_SOURCE_HBA10.000000-
DOCK_SOURCE_HBA10.000000-
DOCK_SOURCE_HBA10.000000-
DOCK_SOURCE_HBA10.000000-
DOCK_SOURCE_HBA10.000000-
DOCK_SOURCE_HBA10.000000-
DOCK_SOURCE_HBD6.000000-
DOCK_SOURCE_HBD6.000000-
DOCK_SOURCE_HBD6.000000-
DOCK_SOURCE_HBD6.000000-
DOCK_SOURCE_HBD6.000000-
DOCK_SOURCE_HBD6.000000-
DOCK_SOURCE_HBD6.000000-
DOCK_SOURCE_HBD6.000000-
DOCK_SOURCE_HEAVY_ATOMS40.000000-
DOCK_SOURCE_HEAVY_ATOMS40.000000-
DOCK_SOURCE_HEAVY_ATOMS40.000000-
DOCK_SOURCE_HEAVY_ATOMS40.000000-
DOCK_SOURCE_HEAVY_ATOMS40.000000-
DOCK_SOURCE_HEAVY_ATOMS40.000000-
DOCK_SOURCE_HEAVY_ATOMS40.000000-
DOCK_SOURCE_HEAVY_ATOMS40.000000-
DOCK_SOURCE_LOGP5.134000-
DOCK_SOURCE_LOGP5.134000-
DOCK_SOURCE_LOGP5.134000-
DOCK_SOURCE_LOGP5.134000-
DOCK_SOURCE_LOGP5.134000-
DOCK_SOURCE_LOGP5.134000-
DOCK_SOURCE_LOGP5.134000-
DOCK_SOURCE_LOGP5.134000-
DOCK_SOURCE_MW538.464000-
DOCK_SOURCE_MW538.464000-
DOCK_SOURCE_MW538.464000-
DOCK_SOURCE_MW538.464000-
DOCK_SOURCE_MW538.464000-
DOCK_SOURCE_MW538.464000-
DOCK_SOURCE_MW538.464000-
DOCK_SOURCE_MW538.464000-
DOCK_SOURCE_NAMEOHD_Leishmania_380-
DOCK_SOURCE_NAMEOHD_Leishmania_380-
DOCK_SOURCE_NAMEOHD_Leishmania_380-
DOCK_SOURCE_NAMEOHD_Leishmania_380-
DOCK_SOURCE_NAMEOHD_Leishmania_380-
DOCK_SOURCE_NAMEOHD_Leishmania_380-
DOCK_SOURCE_NAMEOHD_Leishmania_380-
DOCK_SOURCE_NAMEOHD_Leishmania_380-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_TPSA181.800000-
DOCK_SOURCE_TPSA181.800000-
DOCK_SOURCE_TPSA181.800000-
DOCK_SOURCE_TPSA181.800000-
DOCK_SOURCE_TPSA181.800000-
DOCK_SOURCE_TPSA181.800000-
DOCK_SOURCE_TPSA181.800000-
DOCK_SOURCE_TPSA181.800000-
DOCK_STRAIN_DELTA23.880849-
DOCK_STRAIN_DELTA38.574828-
DOCK_STRAIN_DELTA25.364858-
DOCK_STRAIN_DELTA26.348389-
DOCK_STRAIN_DELTA24.654174-
DOCK_STRAIN_DELTA24.214731-
DOCK_STRAIN_DELTA23.111785-
DOCK_STRAIN_DELTA23.746566-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT02-
DOCK_TARGETT09-
DOCK_TARGETT12-
DOCK_TARGETT14-
DOCK_TARGETT15-
DOCK_TARGETT18-
DOCK_TARGETT19-
DOCK_TARGETT21-
EXACT_MASS538.0899967759999Da
FORMULAC30H18O10-
HBA10-
HBD6-
LOGP5.134000000000007-
MOL_WEIGHT538.4640000000003g/mol
QED_SCORE0.1765605360942571-
ROTATABLE_BONDS3-
TPSA181.8A^2

Samples

BatchAmountPurityState

Containers

NameLocationQR

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
T18 T18 dockmulti_91311c650f2e_T18 5
native pose available
 5.759982382929075 -18.9435 6 0.46 - Best pose
T02 T02 dockmulti_91311c650f2e_T02 5
native pose available
 5.967331058659573 -25.1786 16 0.76 - Best pose
T12 T12 dockmulti_91311c650f2e_T12 5
native pose available
 6.29511433625568 -19.8488 14 0.88 - Best pose
T14 T14 dockmulti_91311c650f2e_T14 5
native pose available
 6.515633359983281 -20.1353 9 0.60 - Best pose
T19 T19 dockmulti_91311c650f2e_T19 5
native pose available
 6.790027447117383 -31.4035 11 0.41 - Best pose
T09 T09 dockmulti_91311c650f2e_T09 5
native pose available
 6.966898426632375 -31.0091 12 0.57 - Best pose
T21 T21 dockmulti_91311c650f2e_T21 5
native pose available
 7.733675605706917 -18.5065 13 0.93 - Best pose
T15 T15 dockmulti_91311c650f2e_T15 5
native pose available
 7.890647020400558 -25.7883 12 0.92 - Best pose
T18 — T18 5 poses · report dockmulti_91311c650f2e_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
83 5.759982382929075 -0.524807 -18.9435 6 10 6 0.46 - - - - no geometry warning; 18 clashes; 6 protein contact clashes; high strain Δ 24.2 Open pose
81 6.123449093539026 -0.665593 -24.1885 7 13 9 0.69 - - - - no geometry warning; 19 clashes; 8 protein contact clashes; moderate strain Δ 19.1 Open pose
85 6.346558674175987 -0.56528 -22.177 8 13 9 0.69 - - - - no geometry warning; 18 clashes; 9 protein contact clashes; moderate strain Δ 19.6 Open pose
82 7.3901826894542015 -0.539815 -23.1485 6 12 10 0.77 - - - - yes excluded; geometry warning; 19 clashes; 1 protein clash; moderate strain Δ 17.5 Open pose
84 9.126351209947345 -0.687709 -25.9631 8 13 9 0.69 - - - - yes excluded; geometry warning; 18 clashes; 2 protein clashes; moderate strain Δ 20.0 Open pose
T02 — T02 5 poses · report dockmulti_91311c650f2e_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
106 5.967331058659573 -0.79296 -25.1786 11 20 16 0.76 0.60 0.60 0.60 - no geometry warning; 17 clashes; 8 protein contact clashes; high strain Δ 23.9 Open pose
105 6.524064488759263 -0.699013 -23.3225 10 19 17 0.81 0.60 0.60 0.60 - no geometry warning; 18 clashes; 8 protein contact clashes; high strain Δ 28.8 Open pose
109 9.799133807316815 -0.705003 -26.7159 9 19 15 0.71 0.60 0.60 0.60 - yes excluded; geometry warning; 21 clashes; 1 protein clash; high strain Δ 25.2 Open pose
107 10.03594811626693 -0.751312 -27.7877 9 21 17 0.81 1.00 1.00 1.00 - yes excluded; geometry warning; 17 clashes; 2 protein clashes; high strain Δ 25.0 Open pose
108 10.742730584627123 -0.747248 -29.1524 7 20 17 0.81 0.40 0.40 0.40 - yes excluded; geometry warning; 21 clashes; 1 protein clash; moderate strain Δ 19.4 Open pose
T12 — T12 5 poses · report dockmulti_91311c650f2e_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
132 6.29511433625568 -0.59235 -19.8488 10 18 14 0.88 0.33 0.50 0.60 - no geometry warning; 18 clashes; 8 protein contact clashes; high strain Δ 25.4 Open pose
130 8.967731710986758 -0.702973 -26.167 8 19 13 0.81 0.17 0.20 0.40 - yes excluded; geometry warning; 21 clashes; 1 protein clash; moderate strain Δ 19.8 Open pose
133 11.545316877349254 -0.647434 -21.8672 10 20 15 0.94 0.33 0.40 0.50 - yes excluded; geometry warning; 17 clashes; 2 protein clashes; high strain Δ 28.9 Open pose
129 12.287521943078618 -0.687151 -18.5322 10 20 14 0.88 0.17 0.20 0.50 - yes excluded; geometry warning; 18 clashes; 3 protein clashes; high strain Δ 40.0 Open pose
131 15.260262810604369 -0.635078 -19.1819 14 20 15 0.94 0.50 0.50 0.70 - yes excluded; geometry warning; 17 clashes; 4 protein clashes; high strain Δ 33.2 Open pose
T14 — T14 5 poses · report dockmulti_91311c650f2e_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
117 6.515633359983281 -0.540453 -20.1353 10 15 9 0.60 0.17 0.40 0.60 - no geometry warning; 20 clashes; 7 protein contact clashes; high strain Δ 26.3 Open pose
119 9.474327455527872 -0.606269 -21.609 7 12 9 0.60 0.00 0.40 0.60 - yes excluded; geometry warning; 18 clashes; 1 protein clash; high strain Δ 24.2 Open pose
118 10.154793477762352 -0.644452 -19.1237 7 13 7 0.47 0.33 0.40 0.40 - yes excluded; geometry warning; 17 clashes; 1 protein clash; high strain Δ 27.3 Open pose
115 10.454270195366 -0.660111 -22.5362 6 13 10 0.67 0.17 0.40 0.80 - yes excluded; geometry warning; 19 clashes; 3 protein clashes; high strain Δ 20.8 Open pose
116 11.150547276588993 -0.664103 -25.5651 8 12 9 0.60 0.17 0.60 0.80 - yes excluded; geometry warning; 18 clashes; 3 protein clashes; moderate strain Δ 14.8 Open pose
T19 — T19 5 poses · report dockmulti_91311c650f2e_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
77 6.790027447117383 -0.771639 -31.4035 11 16 11 0.41 0.17 0.60 0.75 - no geometry warning; 19 clashes; 10 protein contact clashes; high strain Δ 23.1 Open pose
78 7.911800276462339 -0.840873 -32.9614 9 14 11 0.41 0.08 0.40 0.75 - yes excluded; geometry warning; 20 clashes; 1 protein clash; high strain Δ 22.7 Open pose
75 8.599944511481674 -0.927293 -34.1568 6 15 9 0.33 0.08 0.20 0.50 - yes excluded; geometry warning; 17 clashes; 2 protein clashes; high strain Δ 24.6 Open pose
76 8.909689125792942 -0.853425 -32.1728 7 15 9 0.33 0.08 0.20 0.50 - yes excluded; geometry warning; 17 clashes; 2 protein clashes; moderate strain Δ 19.6 Open pose
79 8.936807518516874 -0.857046 -32.3121 7 15 9 0.33 0.08 0.20 0.50 - yes excluded; geometry warning; 18 clashes; 2 protein clashes; high strain Δ 26.2 Open pose
T09 — T09 5 poses · report dockmulti_91311c650f2e_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
119 6.966898426632375 -0.864399 -31.0091 12 17 12 0.57 0.14 0.33 0.33 - no geometry warning; 19 clashes; 8 protein contact clashes; high strain Δ 38.6 Open pose
121 7.2956535530014195 -0.762781 -27.4611 11 17 12 0.57 0.14 0.33 0.33 - no geometry warning; 21 clashes; 8 protein contact clashes; high strain Δ 36.5 Open pose
118 7.764399210144122 -0.86401 -32.4993 7 16 12 0.57 0.29 0.17 0.17 - yes excluded; geometry warning; 19 clashes; 1 protein clash; high strain Δ 23.5 Open pose
117 8.05157808830877 -0.754365 -26.5681 5 21 18 0.86 0.29 0.33 0.33 - yes excluded; geometry warning; 19 clashes; 1 protein clash; high strain Δ 23.9 Open pose
120 10.225020491365113 -0.756869 -27.7498 8 22 18 0.86 0.57 0.50 0.50 - yes excluded; geometry warning; 19 clashes; 2 protein clashes; high strain Δ 21.6 Open pose
T21 — T21 5 poses · report dockmulti_91311c650f2e_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
82 7.733675605706917 -0.543719 -18.5065 7 16 13 0.93 0.42 0.44 0.62 - no geometry warning; 18 clashes; 13 protein contact clashes; high strain Δ 23.7 Open pose
84 8.444922963505508 -0.644676 -25.8542 9 14 10 0.71 0.33 0.33 0.38 - no geometry warning; 21 clashes; 14 protein contact clashes; high strain Δ 23.5 Open pose
83 8.765260173493587 -0.685994 -27.4649 8 17 13 0.93 0.33 0.44 0.50 - yes excluded; geometry warning; 19 clashes; 1 protein clash; moderate strain Δ 19.3 Open pose
86 8.954239982531291 -0.591802 -21.4675 9 16 12 0.86 0.33 0.44 0.62 - yes excluded; geometry warning; 18 clashes; 1 protein clash; high strain Δ 26.6 Open pose
85 10.851396879653393 -0.771959 -29.8084 10 17 13 0.93 0.33 0.44 0.50 - yes excluded; geometry warning; 18 clashes; 3 protein clashes; high strain Δ 21.2 Open pose
T15 — T15 5 poses · report dockmulti_91311c650f2e_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
45 7.890647020400558 -0.643723 -25.7883 6 16 12 0.92 - - - - no geometry warning; 21 clashes; 12 protein contact clashes; high strain Δ 24.7 Open pose
42 8.676683618701794 -0.688007 -27.1723 12 18 13 1.00 - - - - yes excluded; geometry warning; 18 clashes; 1 protein clash; high strain Δ 22.5 Open pose
43 9.594039053805847 -0.689517 -27.4582 10 14 10 0.77 - - - - yes excluded; geometry warning; 20 clashes; 2 protein clashes; high strain Δ 23.8 Open pose
46 10.450306738829202 -0.718582 -25.2048 10 15 12 0.92 - - - - yes excluded; geometry warning; 18 clashes; 2 protein clashes; high strain Δ 34.3 Open pose
44 10.80181570097953 -0.712183 -26.2767 9 15 11 0.85 - - - - yes excluded; geometry warning; 18 clashes; 2 protein clashes; high strain Δ 31.7 Open pose

Heterocycles & Functional Groups

Analysis powered by faircheckmol_nodb — click any item to highlight its atoms in the structure.
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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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⚗ AI Structural Analysis

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