FAIRMol

GemmaOHDUnisi_26

ID 3109

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/c1ccc2oc(-c3ccc(O)cc3)cc2c1)c1ccc(O)cc1O

Formula: C23H16O5 | MW: 372.3760000000001

LogP: 5.112700000000005 | TPSA: 90.9

HBA/HBD: 5/3 | RotB: 4

InChIKey: ASHHFRLYDYFCHN-XLUWADSXSA-N

Recognized patterns

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

Bio motif

Michael acceptor Resorcinol Chalcone H-bond acceptor O ×2 H-bond donor ×3 Gatekeeper aromatic ×3 Michael acceptor (extended)

Functional group

Carbonyl Ketone Phenol ×3 Enone Alkene

Ring system

Benzene ×3 Furan Benzofuran

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.236260-
DOCK_BASE_INTER_RANK-1.146250-
DOCK_BASE_INTER_RANK-0.921637-
DOCK_BASE_INTER_RANK-0.848867-
DOCK_BASE_INTER_RANK-0.888525-
DOCK_BASE_INTER_RANK-0.813745-
DOCK_BASE_INTER_RANK-0.838749-
DOCK_BASE_INTER_RANK-1.040160-
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_COUNT12.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENTT17-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENT_ID8-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID11-
DOCK_EXPERIMENT_ID14-
DOCK_EXPERIMENT_ID15-
DOCK_EXPERIMENT_ID17-
DOCK_EXPERIMENT_ID18-
DOCK_EXPERIMENT_ID21-
DOCK_FINAL_RANK1.932325-
DOCK_FINAL_RANK3.177787-
DOCK_FINAL_RANK3.246208-
DOCK_FINAL_RANK3.896999-
DOCK_FINAL_RANK3.653449-
DOCK_FINAL_RANK1.286052-
DOCK_FINAL_RANK3.551078-
DOCK_FINAL_RANK2.215341-
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:ALA2121-
DOCK_IFP::A:ALA2831-
DOCK_IFP::A:ALA2841-
DOCK_IFP::A:ALA401-
DOCK_IFP::A:ALA431-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG1411-
DOCK_IFP::A:ARG221-
DOCK_IFP::A:ARG2871-
DOCK_IFP::A:ARG3421-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASN1251-
DOCK_IFP::A:ASP1161-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP3851-
DOCK_IFP::A:ASP441-
DOCK_IFP::A:CYS261-
DOCK_IFP::A:CYS3751-
DOCK_IFP::A:CYS521-
DOCK_IFP::A:GLN1241-
DOCK_IFP::A:GLN3411-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLU3431-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:GLY1121-
DOCK_IFP::A:GLY131-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:GLY1951-
DOCK_IFP::A:GLY1971-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:GLY2861-
DOCK_IFP::A:GLY3761-
DOCK_IFP::A:GLY391-
DOCK_IFP::A:GLY491-
DOCK_IFP::A:GLY501-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:HIS4281-
DOCK_IFP::A:ILE1261-
DOCK_IFP::A:ILE1991-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU251-
DOCK_IFP::A:LEU2631-
DOCK_IFP::A:LEU3321-
DOCK_IFP::A:LEU3821-
DOCK_IFP::A:LYS131-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:MET3331-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE1981-
DOCK_IFP::A:PHE2301-
DOCK_IFP::A:PHE2841-
DOCK_IFP::A:PHE511-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:SER1091-
DOCK_IFP::A:SER141-
DOCK_IFP::A:SER2001-
DOCK_IFP::A:SER2821-
DOCK_IFP::A:SER3641-
DOCK_IFP::A:THR211-
DOCK_IFP::A:THR2851-
DOCK_IFP::A:THR3351-
DOCK_IFP::A:THR3741-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2111-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL3621-
DOCK_IFP::A:VAL421-
DOCK_IFP::A:VAL531-
DOCK_IFP::B:ALA2091-
DOCK_IFP::B:ALA411-
DOCK_IFP::B:ALA771-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:ARG1131-
DOCK_IFP::B:ARG741-
DOCK_IFP::B:ARG971-
DOCK_IFP::B:ASP101-
DOCK_IFP::B:CYS691-
DOCK_IFP::B:GLU421-
DOCK_IFP::B:GLU431-
DOCK_IFP::B:GLU751-
DOCK_IFP::B:GLU821-
DOCK_IFP::B:GLY701-
DOCK_IFP::B:GLY721-
DOCK_IFP::B:GLY741-
DOCK_IFP::B:GLY851-
DOCK_IFP::B:HIS111-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:ILE731-
DOCK_IFP::B:LEU731-
DOCK_IFP::B:LEU941-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:LYS571-
DOCK_IFP::B:LYS891-
DOCK_IFP::B:LYS901-
DOCK_IFP::B:LYS951-
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:PRO1871-
DOCK_IFP::B:PRO2121-
DOCK_IFP::B:PRO2131-
DOCK_IFP::B:PRO881-
DOCK_IFP::B:PRO931-
DOCK_IFP::B:SER431-
DOCK_IFP::B:SER441-
DOCK_IFP::B:SER711-
DOCK_IFP::B:SER761-
DOCK_IFP::B:SER861-
DOCK_IFP::B:TRP811-
DOCK_IFP::B:TYR2101-
DOCK_IFP::B:TYR461-
DOCK_IFP::B:VAL871-
DOCK_IFP::B:VAL881-
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_OVERLAP0.627062-
DOCK_MAX_CLASH_OVERLAP0.626977-
DOCK_MAX_CLASH_OVERLAP0.627456-
DOCK_MAX_CLASH_OVERLAP0.627011-
DOCK_MAX_CLASH_OVERLAP0.627014-
DOCK_MAX_CLASH_OVERLAP0.677664-
DOCK_MAX_CLASH_OVERLAP0.627003-
DOCK_MAX_CLASH_OVERLAP0.626999-
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_RANK1.915168-
DOCK_PRE_RANK3.161189-
DOCK_PRE_RANK3.224383-
DOCK_PRE_RANK3.875382-
DOCK_PRE_RANK3.628269-
DOCK_PRE_RANK1.260598-
DOCK_PRE_RANK3.531302-
DOCK_PRE_RANK2.200375-
DOCK_PRIMARY_POSE_ID5060-
DOCK_PRIMARY_POSE_ID5764-
DOCK_PRIMARY_POSE_ID7112-
DOCK_PRIMARY_POSE_ID9147-
DOCK_PRIMARY_POSE_ID9941-
DOCK_PRIMARY_POSE_ID11228-
DOCK_PRIMARY_POSE_ID11875-
DOCK_PRIMARY_POSE_ID13903-
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_t08-
DOCK_REPORT_IDselection_import_t09-
DOCK_REPORT_IDselection_import_t11-
DOCK_REPORT_IDselection_import_t14-
DOCK_REPORT_IDselection_import_t15-
DOCK_REPORT_IDselection_import_t17-
DOCK_REPORT_IDselection_import_t18-
DOCK_REPORT_IDselection_import_t21-
DOCK_RESIDUE_CONTACTSA:ALA212;A:ARG14;A:ASP161;A:GLY205;A:LEU208;A:LEU209;A:LEU263;A:LYS13;A:MET163;A:NAP301;A:PHE97;A:PRO210;A:TRP221;A:VAL206;A:VAL211-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ARG97;B:GLU43;B:ILE45;B:LEU94;B:LYS57;B:LYS90;B:LYS95;B:MET53;B:PHE56;B:PHE91;B:PRO88;B:PRO93;B:SER44;B:SER86;B:VAL87-
DOCK_RESIDUE_CONTACTSA:ALA40;A:ASN125;A:GLN124;A:GLU192;A:GLY191;A:GLY39;A:HIS144;A:HIS222;A:ILE126;A:LEU194;A:PHE189;A:PHE190;A:PHE51;A:PHE74;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSA:ALA283;A:ALA43;A:ARG22;A:ARG342;A:ASP385;A:ASP44;A:CYS26;A:GLN341;A:GLU343;A:GLU384;A:LEU25;A:LEU382;A:PHE284;A:SER282;A:THR21;A:THR285;A:VAL42-
DOCK_RESIDUE_CONTACTSB:ALA209;B:ALA77;B:ALA90;B:ARG74;B:GLU75;B:GLU82;B:GLY85;B:LEU73;B:LYS211;B:LYS89;B:MET70;B:PHE83;B:PRO187;B:PRO212;B:PRO213;B:SER76;B:TRP81;B:TYR210;B:VAL88-
DOCK_RESIDUE_CONTACTSA:ALA284;A:ARG287;A:CYS375;A:GLY195;A:GLY197;A:GLY286;A:GLY376;A:HIS428;A:ILE199;A:LEU332;A:MET333;A:PHE198;A:PHE230;A:SER200;A:SER364;A:THR374;A:VAL362-
DOCK_RESIDUE_CONTACTSA:ASP116;A:CYS52;A:GLU18;A:GLY112;A:GLY13;A:GLY49;A:GLY50;A:ILE339;A:LEU17;A:MET113;A:SER109;A:SER14;A:THR335;A:TYR110;A:VAL53-
DOCK_RESIDUE_CONTACTSA:ARG141;A:ASN103;A:HIS102;B:ALA41;B:ARG113;B:ASP10;B:CYS69;B:GLU42;B:GLY70;B:GLY72;B:GLY74;B:HIS11;B:ILE73;B:PRO12;B:SER43;B:SER71;B:TYR46-
DOCK_SCAFFOLDO=C(C=Cc1ccc2oc(-c3ccccc3)cc2c1)c1ccccc1-
DOCK_SCAFFOLDO=C(C=Cc1ccc2oc(-c3ccccc3)cc2c1)c1ccccc1-
DOCK_SCAFFOLDO=C(C=Cc1ccc2oc(-c3ccccc3)cc2c1)c1ccccc1-
DOCK_SCAFFOLDO=C(C=Cc1ccc2oc(-c3ccccc3)cc2c1)c1ccccc1-
DOCK_SCAFFOLDO=C(C=Cc1ccc2oc(-c3ccccc3)cc2c1)c1ccccc1-
DOCK_SCAFFOLDO=C(C=Cc1ccc2oc(-c3ccccc3)cc2c1)c1ccccc1-
DOCK_SCAFFOLDO=C(C=Cc1ccc2oc(-c3ccccc3)cc2c1)c1ccccc1-
DOCK_SCAFFOLDO=C(C=Cc1ccc2oc(-c3ccccc3)cc2c1)c1ccccc1-
DOCK_SCORE-33.022700-
DOCK_SCORE-27.246700-
DOCK_SCORE-21.192200-
DOCK_SCORE-11.995600-
DOCK_SCORE-22.868100-
DOCK_SCORE-15.698700-
DOCK_SCORE-16.126800-
DOCK_SCORE-25.184800-
DOCK_SCORE_INTER-34.615400-
DOCK_SCORE_INTER-32.095100-
DOCK_SCORE_INTER-25.805800-
DOCK_SCORE_INTER-23.768300-
DOCK_SCORE_INTER-24.878700-
DOCK_SCORE_INTER-22.784900-
DOCK_SCORE_INTER-23.485000-
DOCK_SCORE_INTER-29.124400-
DOCK_SCORE_INTER_KCAL-8.267750-
DOCK_SCORE_INTER_KCAL-7.665786-
DOCK_SCORE_INTER_KCAL-6.163612-
DOCK_SCORE_INTER_KCAL-5.676963-
DOCK_SCORE_INTER_KCAL-5.942178-
DOCK_SCORE_INTER_KCAL-5.442082-
DOCK_SCORE_INTER_KCAL-5.609298-
DOCK_SCORE_INTER_KCAL-6.956246-
DOCK_SCORE_INTER_NORM-1.236260-
DOCK_SCORE_INTER_NORM-1.146250-
DOCK_SCORE_INTER_NORM-0.921637-
DOCK_SCORE_INTER_NORM-0.848867-
DOCK_SCORE_INTER_NORM-0.888525-
DOCK_SCORE_INTER_NORM-0.813745-
DOCK_SCORE_INTER_NORM-0.838749-
DOCK_SCORE_INTER_NORM-1.040160-
DOCK_SCORE_INTRA1.476490-
DOCK_SCORE_INTRA4.848360-
DOCK_SCORE_INTRA4.613640-
DOCK_SCORE_INTRA11.772700-
DOCK_SCORE_INTRA2.010650-
DOCK_SCORE_INTRA7.086170-
DOCK_SCORE_INTRA7.358160-
DOCK_SCORE_INTRA3.932630-
DOCK_SCORE_INTRA_KCAL0.352654-
DOCK_SCORE_INTRA_KCAL1.158011-
DOCK_SCORE_INTRA_KCAL1.101949-
DOCK_SCORE_INTRA_KCAL2.811862-
DOCK_SCORE_INTRA_KCAL0.480236-
DOCK_SCORE_INTRA_KCAL1.692503-
DOCK_SCORE_INTRA_KCAL1.757467-
DOCK_SCORE_INTRA_KCAL0.939293-
DOCK_SCORE_INTRA_NORM0.052732-
DOCK_SCORE_INTRA_NORM0.173156-
DOCK_SCORE_INTRA_NORM0.164773-
DOCK_SCORE_INTRA_NORM0.420452-
DOCK_SCORE_INTRA_NORM0.071809-
DOCK_SCORE_INTRA_NORM0.253077-
DOCK_SCORE_INTRA_NORM0.262791-
DOCK_SCORE_INTRA_NORM0.140451-
DOCK_SCORE_KCAL-7.887340-
DOCK_SCORE_KCAL-6.507765-
DOCK_SCORE_KCAL-5.061672-
DOCK_SCORE_KCAL-2.865101-
DOCK_SCORE_KCAL-5.461954-
DOCK_SCORE_KCAL-3.749572-
DOCK_SCORE_KCAL-3.851822-
DOCK_SCORE_KCAL-6.015289-
DOCK_SCORE_NORM-1.179380-
DOCK_SCORE_NORM-0.973097-
DOCK_SCORE_NORM-0.756865-
DOCK_SCORE_NORM-0.428415-
DOCK_SCORE_NORM-0.816716-
DOCK_SCORE_NORM-0.560668-
DOCK_SCORE_NORM-0.575958-
DOCK_SCORE_NORM-0.899458-
DOCK_SCORE_RESTR0.116227-
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_RESTR0.006982-
DOCK_SCORE_RESTR_NORM0.004151-
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_NORM0.000249-
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_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_FILET14_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET15_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET17_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET18_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET21_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC23H16O5-
DOCK_SOURCE_FORMULAC23H16O5-
DOCK_SOURCE_FORMULAC23H16O5-
DOCK_SOURCE_FORMULAC23H16O5-
DOCK_SOURCE_FORMULAC23H16O5-
DOCK_SOURCE_FORMULAC23H16O5-
DOCK_SOURCE_FORMULAC23H16O5-
DOCK_SOURCE_FORMULAC23H16O5-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
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_ATOMS28.000000-
DOCK_SOURCE_HEAVY_ATOMS28.000000-
DOCK_SOURCE_HEAVY_ATOMS28.000000-
DOCK_SOURCE_HEAVY_ATOMS28.000000-
DOCK_SOURCE_HEAVY_ATOMS28.000000-
DOCK_SOURCE_HEAVY_ATOMS28.000000-
DOCK_SOURCE_HEAVY_ATOMS28.000000-
DOCK_SOURCE_HEAVY_ATOMS28.000000-
DOCK_SOURCE_LOGP5.112700-
DOCK_SOURCE_LOGP5.112700-
DOCK_SOURCE_LOGP5.112700-
DOCK_SOURCE_LOGP5.112700-
DOCK_SOURCE_LOGP5.112700-
DOCK_SOURCE_LOGP5.112700-
DOCK_SOURCE_LOGP5.112700-
DOCK_SOURCE_LOGP5.112700-
DOCK_SOURCE_MW372.376000-
DOCK_SOURCE_MW372.376000-
DOCK_SOURCE_MW372.376000-
DOCK_SOURCE_MW372.376000-
DOCK_SOURCE_MW372.376000-
DOCK_SOURCE_MW372.376000-
DOCK_SOURCE_MW372.376000-
DOCK_SOURCE_MW372.376000-
DOCK_SOURCE_NAMEGemmaOHDUnisi_26-
DOCK_SOURCE_NAMEGemmaOHDUnisi_26-
DOCK_SOURCE_NAMEGemmaOHDUnisi_26-
DOCK_SOURCE_NAMEGemmaOHDUnisi_26-
DOCK_SOURCE_NAMEGemmaOHDUnisi_26-
DOCK_SOURCE_NAMEGemmaOHDUnisi_26-
DOCK_SOURCE_NAMEGemmaOHDUnisi_26-
DOCK_SOURCE_NAMEGemmaOHDUnisi_26-
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_TPSA90.900000-
DOCK_SOURCE_TPSA90.900000-
DOCK_SOURCE_TPSA90.900000-
DOCK_SOURCE_TPSA90.900000-
DOCK_SOURCE_TPSA90.900000-
DOCK_SOURCE_TPSA90.900000-
DOCK_SOURCE_TPSA90.900000-
DOCK_SOURCE_TPSA90.900000-
DOCK_STRAIN_DELTA13.259059-
DOCK_STRAIN_DELTA12.690156-
DOCK_STRAIN_DELTA17.511042-
DOCK_STRAIN_DELTA17.337613-
DOCK_STRAIN_DELTA20.157532-
DOCK_STRAIN_DELTA20.362085-
DOCK_STRAIN_DELTA15.741118-
DOCK_STRAIN_DELTA10.937310-
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_TARGETT08-
DOCK_TARGETT09-
DOCK_TARGETT11-
DOCK_TARGETT14-
DOCK_TARGETT15-
DOCK_TARGETT17-
DOCK_TARGETT18-
DOCK_TARGETT21-
EXACT_MASS372.0997736119999Da
FORMULAC23H16O5-
HBA5-
HBD3-
LOGP5.112700000000005-
MOL_WEIGHT372.3760000000001g/mol
QED_SCORE0.3418887629712926-
ROTATABLE_BONDS4-
TPSA90.9A^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
T17 T17 selection_import_t17 1
native pose available
 1.2860520499306085 -15.6987 6 0.50 - Best pose
T08 T08 selection_import_t08 1
native pose available
 1.9323249343972482 -33.0227 10 0.53 - Best pose
T21 T21 selection_import_t21 1
native pose available
 2.215341088437669 -25.1848 12 0.86 - Best pose
T09 T09 selection_import_t09 1
native pose available
 3.1777867617016966 -27.2467 11 0.52 - Best pose
T11 T11 selection_import_t11 1
native pose available
 3.2462078515503885 -21.1922 11 0.61 - Best pose
T18 T18 selection_import_t18 1
native pose available
 3.5510777675708924 -16.1268 9 0.69 - Best pose
T15 T15 selection_import_t15 1
native pose available
 3.653448925064978 -22.8681 10 0.77 - Best pose
T14 T14 selection_import_t14 1
native pose available
 3.8969988921781593 -11.9956 8 0.53 - Best 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
385 1.2860520499306085 -0.813745 -15.6987 9 17 6 0.50 0.00 0.00 0.00 - no geometry warning; 12 clashes; 4 protein contact clashes; moderate strain Δ 20.4 Open 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
319 1.9323249343972482 -1.23626 -33.0227 6 15 10 0.53 0.00 0.40 0.40 - no geometry warning; 12 clashes; 1 protein clash; 1 cofactor-context clash 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
345 2.215341088437669 -1.04016 -25.1848 7 17 12 0.86 0.25 0.33 0.38 - no geometry warning; 12 clashes; 1 protein 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
346 3.1777867617016966 -1.14625 -27.2467 9 16 11 0.52 0.14 0.17 0.17 - no geometry warning; 12 clashes; 2 protein clashes; 1 severe cofactor-context clash 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
338 3.2462078515503885 -0.921637 -21.1922 4 16 11 0.61 0.00 0.00 0.00 - no geometry warning; 11 clashes; 1 protein clash 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
354 3.5510777675708924 -0.838749 -16.1268 5 15 9 0.69 - - - - no geometry warning; 12 clashes; 2 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
455 3.653448925064978 -0.888525 -22.8681 7 19 10 0.77 - - - - no geometry warning; 13 clashes; 2 protein clashes; moderate strain Δ 20.2 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
339 3.8969988921781593 -0.848867 -11.9956 10 17 8 0.53 0.00 0.20 0.20 - no geometry warning; 10 clashes; 2 protein clashes Open pose
Loading PharmaFP-250 analysis…

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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