FAIRMol

MK16

ID 365

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

SMILES: Cc1c(C)c2c(c(C)c1O)CC[C@](C)(CNC(=O)/C=C/c1ccc(O)c(O)c1)O2

Formula: C23H27NO5 | MW: 397.4710000000001

LogP: 3.641960000000003 | TPSA: 99.02000000000001

HBA/HBD: 5/4 | RotB: 4

InChIKey: BDHGMTIQVMPVCU-AVAOGFIGSA-N

Recognized patterns

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

Bio motif

Acrylamide Catechol Michael acceptor Hydroquinone Chalcone Hinge binder (C=O-NH) Hinge binder (NH-C=O) H-bond acceptor O ×2 H-bond donor ×4 Gatekeeper aromatic ×2 Michael acceptor (extended) Metal chelator

Functional group

Carbonyl Amide Secondary amine Phenol ×3 Aryl ether Enone Ether Alkene

Ring system

Benzene ×2 Chromane Chromene

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.941543-
DOCK_BASE_INTER_RANK-0.947945-
DOCK_BASE_INTER_RANK-0.786521-
DOCK_BASE_INTER_RANK-0.908629-
DOCK_BASE_INTER_RANK-0.832091-
DOCK_BASE_INTER_RANK-1.149940-
DOCK_BASE_INTER_RANK-0.851461-
DOCK_BASE_INTER_RANK-1.090220-
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_COUNT13.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT21.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT22.000000-
DOCK_EXPERIMENTT01-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT06-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT13-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENTT22-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID11-
DOCK_EXPERIMENT_ID13-
DOCK_EXPERIMENT_ID21-
DOCK_EXPERIMENT_ID22-
DOCK_FINAL_RANK2.152735-
DOCK_FINAL_RANK2.037998-
DOCK_FINAL_RANK3.281827-
DOCK_FINAL_RANK0.870293-
DOCK_FINAL_RANK2.258733-
DOCK_FINAL_RANK3.555764-
DOCK_FINAL_RANK3.601323-
DOCK_FINAL_RANK4.999612-
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:ALA101-
DOCK_IFP::A:ALA1111-
DOCK_IFP::A:ALA1581-
DOCK_IFP::A:ALA341-
DOCK_IFP::A:ALA401-
DOCK_IFP::A:ALA671-
DOCK_IFP::A:ARG1371-
DOCK_IFP::A:ARG1411-
DOCK_IFP::A:ARG1541-
DOCK_IFP::A:ARG2771-
DOCK_IFP::A:ARG291-
DOCK_IFP::A:ARG291-
DOCK_IFP::A:ARG591-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASN1121-
DOCK_IFP::A:ASN1261-
DOCK_IFP::A:ASN411-
DOCK_IFP::A:ASN651-
DOCK_IFP::A:ASP1291-
DOCK_IFP::A:ASP2331-
DOCK_IFP::A:ASP541-
DOCK_IFP::A:GLN1241-
DOCK_IFP::A:GLN2201-
DOCK_IFP::A:GLN421-
DOCK_IFP::A:GLN561-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLU2741-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLU731-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:GLY1991-
DOCK_IFP::A:GLY231-
DOCK_IFP::A:GLY2351-
DOCK_IFP::A:GLY2361-
DOCK_IFP::A:GLY2371-
DOCK_IFP::A:GLY251-
DOCK_IFP::A:GLY2761-
DOCK_IFP::A:GLY711-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS1971-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:ILE1601-
DOCK_IFP::A:ILE2341-
DOCK_IFP::A:ILE471-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU1301-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:LEU391-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:LEU901-
DOCK_IFP::A:LEU971-
DOCK_IFP::A:LYS1271-
DOCK_IFP::A:LYS1281-
DOCK_IFP::A:LYS1591-
DOCK_IFP::A:LYS261-
DOCK_IFP::A:LYS691-
DOCK_IFP::A:MET551-
DOCK_IFP::A:MET981-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE1961-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE381-
DOCK_IFP::A:PHE581-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PHE941-
DOCK_IFP::A:PRO1131-
DOCK_IFP::A:PRO2231-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO911-
DOCK_IFP::A:SER1571-
DOCK_IFP::A:SER1951-
DOCK_IFP::A:SER2001-
DOCK_IFP::A:SER221-
DOCK_IFP::A:SER271-
DOCK_IFP::A:SER281-
DOCK_IFP::A:THR1321-
DOCK_IFP::A:THR441-
DOCK_IFP::A:THR571-
DOCK_IFP::A:THR571-
DOCK_IFP::A:TRP251-
DOCK_IFP::A:TRP251-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1661-
DOCK_IFP::A:TYR3891-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL321-
DOCK_IFP::A:VAL331-
DOCK_IFP::A:VAL91-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ALA411-
DOCK_IFP::B:ARG1131-
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:PHE911-
DOCK_IFP::B:PRO121-
DOCK_IFP::B:PRO501-
DOCK_IFP::B:PRO881-
DOCK_IFP::B:SER431-
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::B:VAL871-
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_OVERLAP0.617506-
DOCK_MAX_CLASH_OVERLAP0.614183-
DOCK_MAX_CLASH_OVERLAP0.614254-
DOCK_MAX_CLASH_OVERLAP0.617588-
DOCK_MAX_CLASH_OVERLAP0.614283-
DOCK_MAX_CLASH_OVERLAP0.614209-
DOCK_MAX_CLASH_OVERLAP0.614254-
DOCK_MAX_CLASH_OVERLAP0.614287-
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_RANK2.128233-
DOCK_PRE_RANK2.020224-
DOCK_PRE_RANK3.260261-
DOCK_PRE_RANK0.849316-
DOCK_PRE_RANK2.237863-
DOCK_PRE_RANK3.526017-
DOCK_PRE_RANK3.577709-
DOCK_PRE_RANK4.970679-
DOCK_PRIMARY_POSE_ID317-
DOCK_PRIMARY_POSE_ID977-
DOCK_PRIMARY_POSE_ID3626-
DOCK_PRIMARY_POSE_ID5636-
DOCK_PRIMARY_POSE_ID7014-
DOCK_PRIMARY_POSE_ID8307-
DOCK_PRIMARY_POSE_ID13818-
DOCK_PRIMARY_POSE_ID14458-
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_t02-
DOCK_REPORT_IDselection_import_t06-
DOCK_REPORT_IDselection_import_t09-
DOCK_REPORT_IDselection_import_t11-
DOCK_REPORT_IDselection_import_t13-
DOCK_REPORT_IDselection_import_t21-
DOCK_REPORT_IDselection_import_t22-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ARG29;A:GLU31;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:THR57;A:TRP25;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ARG29;A:ASN65;A:GLU31;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:THR57;A:TRP25;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ALA34;A:ARG59;A:ASP54;A:GLN56;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE58;A:PHE94;A:PRO91;A:TYR166;A:VAL32;A:VAL33-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:ARG48;B:ASP52;B:GLY157;B:ILE45;B:MET53;B:PHE56;B:PHE91;B:PRO50;B:PRO88;B:TRP47;B:TYR162;B:VAL156;B:VAL30;B:VAL31;B:VAL49;B:VAL87-
DOCK_RESIDUE_CONTACTSA:GLN124;A:GLN220;A:GLU192;A:GLY191;A:HIS144;A:HIS222;A:LEU194;A:PHE189;A:PHE190;A:PHE74;A:PRO223;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSA:ALA111;A:ALA67;A:ARG154;A:ARG277;A:ASN112;A:ASP233;A:GLU274;A:GLY199;A:GLY235;A:GLY236;A:GLY237;A:GLY276;A:HIS197;A:ILE234;A:LYS69;A:PHE196;A:PRO113;A:SER195;A:SER200;A:THR132;A:TYR389-
DOCK_RESIDUE_CONTACTSA:ARG137;A:ARG141;A:ASN103;A:HIS102;A:MET98;B:ALA41;B:ARG113;B:ASP10;B:CYS69;B:GLY70;B:GLY72;B:GLY74;B:HIS11;B:ILE73;B:PRO12;B:SER43;B:SER71;B:TYR46-
DOCK_RESIDUE_CONTACTSA:ALA158;A:ALA40;A:ASN126;A:ASN41;A:ASP129;A:GLN42;A:GLU73;A:GLY23;A:GLY25;A:GLY71;A:LEU130;A:LEU39;A:LYS127;A:LYS128;A:LYS159;A:LYS26;A:PHE38;A:SER157;A:SER22;A:SER27;A:SER28;A:THR44-
DOCK_SCAFFOLDO=C(C=Cc1ccccc1)NCC1CCc2ccccc2O1-
DOCK_SCAFFOLDO=C(C=Cc1ccccc1)NCC1CCc2ccccc2O1-
DOCK_SCAFFOLDO=C(C=Cc1ccccc1)NCC1CCc2ccccc2O1-
DOCK_SCAFFOLDO=C(C=Cc1ccccc1)NCC1CCc2ccccc2O1-
DOCK_SCAFFOLDO=C(C=Cc1ccccc1)NCC1CCc2ccccc2O1-
DOCK_SCAFFOLDO=C(C=Cc1ccccc1)NCC1CCc2ccccc2O1-
DOCK_SCAFFOLDO=C(C=Cc1ccccc1)NCC1CCc2ccccc2O1-
DOCK_SCAFFOLDO=C(C=Cc1ccccc1)NCC1CCc2ccccc2O1-
DOCK_SCORE-26.125100-
DOCK_SCORE-23.682200-
DOCK_SCORE-18.603000-
DOCK_SCORE-24.464000-
DOCK_SCORE-21.604200-
DOCK_SCORE-28.031300-
DOCK_SCORE-20.507400-
DOCK_SCORE-27.133000-
DOCK_SCORE_INTER-27.304700-
DOCK_SCORE_INTER-27.490400-
DOCK_SCORE_INTER-22.809100-
DOCK_SCORE_INTER-26.350200-
DOCK_SCORE_INTER-24.130600-
DOCK_SCORE_INTER-33.348300-
DOCK_SCORE_INTER-24.692400-
DOCK_SCORE_INTER-31.616500-
DOCK_SCORE_INTER_KCAL-6.521618-
DOCK_SCORE_INTER_KCAL-6.565972-
DOCK_SCORE_INTER_KCAL-5.447862-
DOCK_SCORE_INTER_KCAL-6.293640-
DOCK_SCORE_INTER_KCAL-5.763497-
DOCK_SCORE_INTER_KCAL-7.965108-
DOCK_SCORE_INTER_KCAL-5.897681-
DOCK_SCORE_INTER_KCAL-7.551475-
DOCK_SCORE_INTER_NORM-0.941543-
DOCK_SCORE_INTER_NORM-0.947945-
DOCK_SCORE_INTER_NORM-0.786521-
DOCK_SCORE_INTER_NORM-0.908629-
DOCK_SCORE_INTER_NORM-0.832091-
DOCK_SCORE_INTER_NORM-1.149940-
DOCK_SCORE_INTER_NORM-0.851461-
DOCK_SCORE_INTER_NORM-1.090220-
DOCK_SCORE_INTRA1.176110-
DOCK_SCORE_INTRA3.808190-
DOCK_SCORE_INTRA3.199090-
DOCK_SCORE_INTRA1.886240-
DOCK_SCORE_INTRA2.526490-
DOCK_SCORE_INTRA5.316960-
DOCK_SCORE_INTRA4.184990-
DOCK_SCORE_INTRA4.483450-
DOCK_SCORE_INTRA_KCAL0.280909-
DOCK_SCORE_INTRA_KCAL0.909571-
DOCK_SCORE_INTRA_KCAL0.764090-
DOCK_SCORE_INTRA_KCAL0.450521-
DOCK_SCORE_INTRA_KCAL0.603442-
DOCK_SCORE_INTRA_KCAL1.269935-
DOCK_SCORE_INTRA_KCAL0.999568-
DOCK_SCORE_INTRA_KCAL1.070854-
DOCK_SCORE_INTRA_NORM0.040556-
DOCK_SCORE_INTRA_NORM0.131317-
DOCK_SCORE_INTRA_NORM0.110314-
DOCK_SCORE_INTRA_NORM0.065043-
DOCK_SCORE_INTRA_NORM0.087121-
DOCK_SCORE_INTRA_NORM0.183343-
DOCK_SCORE_INTRA_NORM0.144310-
DOCK_SCORE_INTRA_NORM0.154602-
DOCK_SCORE_KCAL-6.239876-
DOCK_SCORE_KCAL-5.656399-
DOCK_SCORE_KCAL-4.443252-
DOCK_SCORE_KCAL-5.843129-
DOCK_SCORE_KCAL-5.160077-
DOCK_SCORE_KCAL-6.695164-
DOCK_SCORE_KCAL-4.898110-
DOCK_SCORE_KCAL-6.480609-
DOCK_SCORE_NORM-0.900866-
DOCK_SCORE_NORM-0.816628-
DOCK_SCORE_NORM-0.641484-
DOCK_SCORE_NORM-0.843586-
DOCK_SCORE_NORM-0.744971-
DOCK_SCORE_NORM-0.966598-
DOCK_SCORE_NORM-0.707150-
DOCK_SCORE_NORM-0.935622-
DOCK_SCORE_RESTR0.003520-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR1.006990-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000121-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.034724-
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_FILET02_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET06_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_FILET21_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET22_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC23H27NO5-
DOCK_SOURCE_FORMULAC23H27NO5-
DOCK_SOURCE_FORMULAC23H27NO5-
DOCK_SOURCE_FORMULAC23H27NO5-
DOCK_SOURCE_FORMULAC23H27NO5-
DOCK_SOURCE_FORMULAC23H27NO5-
DOCK_SOURCE_FORMULAC23H27NO5-
DOCK_SOURCE_FORMULAC23H27NO5-
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_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_ATOMS29.000000-
DOCK_SOURCE_HEAVY_ATOMS29.000000-
DOCK_SOURCE_HEAVY_ATOMS29.000000-
DOCK_SOURCE_HEAVY_ATOMS29.000000-
DOCK_SOURCE_HEAVY_ATOMS29.000000-
DOCK_SOURCE_HEAVY_ATOMS29.000000-
DOCK_SOURCE_HEAVY_ATOMS29.000000-
DOCK_SOURCE_HEAVY_ATOMS29.000000-
DOCK_SOURCE_LOGP3.641960-
DOCK_SOURCE_LOGP3.641960-
DOCK_SOURCE_LOGP3.641960-
DOCK_SOURCE_LOGP3.641960-
DOCK_SOURCE_LOGP3.641960-
DOCK_SOURCE_LOGP3.641960-
DOCK_SOURCE_LOGP3.641960-
DOCK_SOURCE_LOGP3.641960-
DOCK_SOURCE_MW397.471000-
DOCK_SOURCE_MW397.471000-
DOCK_SOURCE_MW397.471000-
DOCK_SOURCE_MW397.471000-
DOCK_SOURCE_MW397.471000-
DOCK_SOURCE_MW397.471000-
DOCK_SOURCE_MW397.471000-
DOCK_SOURCE_MW397.471000-
DOCK_SOURCE_NAMEMK16-
DOCK_SOURCE_NAMEMK16-
DOCK_SOURCE_NAMEMK16-
DOCK_SOURCE_NAMEMK16-
DOCK_SOURCE_NAMEMK16-
DOCK_SOURCE_NAMEMK16-
DOCK_SOURCE_NAMEMK16-
DOCK_SOURCE_NAMEMK16-
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_TPSA99.020000-
DOCK_SOURCE_TPSA99.020000-
DOCK_SOURCE_TPSA99.020000-
DOCK_SOURCE_TPSA99.020000-
DOCK_SOURCE_TPSA99.020000-
DOCK_SOURCE_TPSA99.020000-
DOCK_SOURCE_TPSA99.020000-
DOCK_SOURCE_TPSA99.020000-
DOCK_STRAIN_DELTA19.644182-
DOCK_STRAIN_DELTA13.869409-
DOCK_STRAIN_DELTA17.295005-
DOCK_STRAIN_DELTA16.795090-
DOCK_STRAIN_DELTA16.702518-
DOCK_STRAIN_DELTA23.380999-
DOCK_STRAIN_DELTA18.956673-
DOCK_STRAIN_DELTA22.832798-
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_TARGETT02-
DOCK_TARGETT06-
DOCK_TARGETT09-
DOCK_TARGETT11-
DOCK_TARGETT13-
DOCK_TARGETT21-
DOCK_TARGETT22-
EXACT_MASS397.18892296399997Da
FORMULAC23H27NO5-
HBA5-
HBD4-
LOGP3.641960000000003-
MOL_WEIGHT397.4710000000001g/mol
QED_SCORE0.4663186664675959-
ROTATABLE_BONDS4-
TPSA99.02000000000001A^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
T09 T09 selection_import_t09 1
native pose available
 0.8702932048363431 -24.464 14 0.67 - Best pose
T02 T02 selection_import_t02 1
native pose available
 2.0379983094372447 -23.6822 14 0.67 - Best pose
T01 T01 selection_import_t01 1
native pose available
 2.1527347432726276 -26.1251 13 0.62 - Best pose
T11 T11 selection_import_t11 1
native pose available
 2.2587325616107607 -21.6042 12 0.67 - Best pose
T06 T06 selection_import_t06 1
native pose available
 3.2818274910563994 -18.603 14 0.67 - Best pose
T13 T13 selection_import_t13 1
native pose available
 3.5557639252536166 -28.0313 12 0.63 - Best pose
T21 T21 selection_import_t21 1
native pose available
 3.6013232851727364 -20.5074 13 0.93 - Best pose
T22 T22 selection_import_t22 1
native pose available
 4.999612194010174 -27.133 19 0.90 - Best 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
218 0.8702932048363431 -0.908629 -24.464 4 18 14 0.67 0.29 0.33 0.33 - no geometry warning; 13 clashes; 2 protein contact clashes Open pose
T02 — T02 1 poses · report selection_import_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
299 2.0379983094372447 -0.947945 -23.6822 3 18 14 0.67 0.20 0.20 0.20 - no geometry warning; 12 clashes; 1 protein clash 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
317 2.1527347432726276 -0.941543 -26.1251 3 17 13 0.62 0.20 0.20 0.20 - no geometry warning; 12 clashes; 1 protein 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
240 2.2587325616107607 -0.832091 -21.6042 4 13 12 0.67 0.40 0.40 0.50 - no geometry warning; 12 clashes; 1 protein clash Open pose
T06 — T06 1 poses · report selection_import_t06
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
240 3.2818274910563994 -0.786521 -18.603 7 16 14 0.67 0.00 0.00 0.25 - no geometry warning; 13 clashes; 1 protein clash 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
177 3.5557639252536166 -1.14994 -28.0313 10 21 12 0.63 0.22 0.14 0.29 - no geometry warning; 13 clashes; 1 protein clash; moderate strain Δ 23.4 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
260 3.6013232851727364 -0.851461 -20.5074 10 18 13 0.93 0.42 0.56 0.62 - no geometry warning; 12 clashes; 2 protein clashes Open pose
T22 — T22 1 poses · report selection_import_t22
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
220 4.999612194010174 -1.09022 -27.133 11 22 19 0.90 0.27 0.36 0.45 - no geometry warning; 13 clashes; 3 protein clashes; moderate strain Δ 22.8 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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