FAIRMol

MK218

ID 2169

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)(Cc1cn(CCc3ccc(O)c(O)c3)nn1)O2

Formula: C24H29N3O4 | MW: 423.51300000000015

LogP: 3.8892600000000033 | TPSA: 100.63000000000001

HBA/HBD: 6/3 | RotB: 5

InChIKey: AFTWQXZGGMOTTB-XMMPIXPASA-N

Recognized patterns

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

Bio motif

Catechol Hydroquinone H-bond acceptor N ×3 H-bond acceptor O H-bond donor ×3 Gatekeeper aromatic ×2

Functional group

Phenol ×3 Aryl ether Ether

Ring system

Benzene ×2 Chromane Chromene

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.909145-
DOCK_BASE_INTER_RANK-0.767138-
DOCK_BASE_INTER_RANK-0.798347-
DOCK_BASE_INTER_RANK-0.836840-
DOCK_BASE_INTER_RANK-0.752019-
DOCK_BASE_INTER_RANK-0.772670-
DOCK_BASE_INTER_RANK-1.016850-
DOCK_BASE_INTER_RANK-0.859307-
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_COUNT13.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT22.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_EXPERIMENTT05-
DOCK_EXPERIMENTT06-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENTT17-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENTT19-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENT_ID5-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID11-
DOCK_EXPERIMENT_ID14-
DOCK_EXPERIMENT_ID17-
DOCK_EXPERIMENT_ID18-
DOCK_EXPERIMENT_ID19-
DOCK_EXPERIMENT_ID21-
DOCK_FINAL_RANK2.403077-
DOCK_FINAL_RANK2.186616-
DOCK_FINAL_RANK3.749847-
DOCK_FINAL_RANK3.239347-
DOCK_FINAL_RANK3.648840-
DOCK_FINAL_RANK3.272332-
DOCK_FINAL_RANK2.637294-
DOCK_FINAL_RANK4.113009-
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:ALA2841-
DOCK_IFP::A:ALA341-
DOCK_IFP::A:ALA3631-
DOCK_IFP::A:ARG1001-
DOCK_IFP::A:ARG1371-
DOCK_IFP::A:ARG1411-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG2281-
DOCK_IFP::A:ARG2421-
DOCK_IFP::A:ARG3371-
DOCK_IFP::A:ARG3611-
DOCK_IFP::A:ARG501-
DOCK_IFP::A:ARG591-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASP2431-
DOCK_IFP::A:ASP3851-
DOCK_IFP::A:ASP471-
DOCK_IFP::A:ASP541-
DOCK_IFP::A:CYS3751-
DOCK_IFP::A:CYS521-
DOCK_IFP::A:GLN1241-
DOCK_IFP::A:GLN2201-
DOCK_IFP::A:GLN561-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:GLU501-
DOCK_IFP::A:GLY131-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:GLY1951-
DOCK_IFP::A:GLY1961-
DOCK_IFP::A:GLY1971-
DOCK_IFP::A:GLY2291-
DOCK_IFP::A:GLY2861-
DOCK_IFP::A:GLY3761-
DOCK_IFP::A:GLY491-
DOCK_IFP::A:GLY501-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:HIS2411-
DOCK_IFP::A:ILE1261-
DOCK_IFP::A:ILE1601-
DOCK_IFP::A:ILE2851-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:ILE471-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU2271-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU3391-
DOCK_IFP::A:LEU901-
DOCK_IFP::A:LEU971-
DOCK_IFP::A:LYS511-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET2331-
DOCK_IFP::A:MET3861-
DOCK_IFP::A:MET551-
DOCK_IFP::A:MET981-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE1981-
DOCK_IFP::A:PHE2301-
DOCK_IFP::A:PHE3831-
DOCK_IFP::A:PHE581-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PHE941-
DOCK_IFP::A:PRO1151-
DOCK_IFP::A:PRO2231-
DOCK_IFP::A:PRO521-
DOCK_IFP::A:SER1091-
DOCK_IFP::A:SER1111-
DOCK_IFP::A:SER141-
DOCK_IFP::A:SER2821-
DOCK_IFP::A:SER3641-
DOCK_IFP::A:THR2411-
DOCK_IFP::A:THR3351-
DOCK_IFP::A:THR3741-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR1141-
DOCK_IFP::A:TYR1661-
DOCK_IFP::A:TYR1911-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR2211-
DOCK_IFP::A:VAL1871-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL2301-
DOCK_IFP::A:VAL321-
DOCK_IFP::A:VAL331-
DOCK_IFP::A:VAL3351-
DOCK_IFP::A:VAL3361-
DOCK_IFP::A:VAL3621-
DOCK_IFP::A:VAL531-
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:PRO121-
DOCK_IFP::B:SER711-
DOCK_IFP::B:TYR461-
DOCK_IFP::C:ALA3631-
DOCK_IFP::C:ALA3651-
DOCK_IFP::C:ARG2871-
DOCK_IFP::C:CYS521-
DOCK_IFP::C:CYS571-
DOCK_IFP::C:GLU2021-
DOCK_IFP::C:GLY561-
DOCK_IFP::C:ILE1991-
DOCK_IFP::C:LEU3341-
DOCK_IFP::C:LYS601-
DOCK_IFP::C:MET3331-
DOCK_IFP::C:NDP8001-
DOCK_IFP::C:PHE1821-
DOCK_IFP::C:PHE2031-
DOCK_IFP::C:PHE3671-
DOCK_IFP::C:PRO3361-
DOCK_IFP::C:SER1781-
DOCK_IFP::C:SER3641-
DOCK_IFP::C:THR3351-
DOCK_IFP::C:THR511-
DOCK_IFP::C:VAL3621-
DOCK_IFP::C:VAL551-
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_OVERLAP0.614118-
DOCK_MAX_CLASH_OVERLAP0.614037-
DOCK_MAX_CLASH_OVERLAP0.614065-
DOCK_MAX_CLASH_OVERLAP0.614062-
DOCK_MAX_CLASH_OVERLAP0.614014-
DOCK_MAX_CLASH_OVERLAP0.614037-
DOCK_MAX_CLASH_OVERLAP0.614050-
DOCK_MAX_CLASH_OVERLAP0.614066-
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_RANK2.379433-
DOCK_PRE_RANK2.140931-
DOCK_PRE_RANK3.725370-
DOCK_PRE_RANK3.213201-
DOCK_PRE_RANK3.626743-
DOCK_PRE_RANK3.244913-
DOCK_PRE_RANK2.615131-
DOCK_PRE_RANK4.091145-
DOCK_PRIMARY_POSE_ID2959-
DOCK_PRIMARY_POSE_ID3645-
DOCK_PRIMARY_POSE_ID7040-
DOCK_PRIMARY_POSE_ID9120-
DOCK_PRIMARY_POSE_ID11155-
DOCK_PRIMARY_POSE_ID11809-
DOCK_PRIMARY_POSE_ID12470-
DOCK_PRIMARY_POSE_ID13846-
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_t05-
DOCK_REPORT_IDselection_import_t06-
DOCK_REPORT_IDselection_import_t11-
DOCK_REPORT_IDselection_import_t14-
DOCK_REPORT_IDselection_import_t17-
DOCK_REPORT_IDselection_import_t18-
DOCK_REPORT_IDselection_import_t19-
DOCK_REPORT_IDselection_import_t21-
DOCK_RESIDUE_CONTACTSA:ARG17;A:HIS241;A:LEU188;A:LEU229;A:MET233;A:NDP302;A:PHE113;A:PRO115;A:SER111;A:TYR114;A:TYR191;A:TYR194;A:VAL230-
DOCK_RESIDUE_CONTACTSA:ALA34;A:ARG100;A:ARG59;A:ASP54;A:GLN56;A:GLU50;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE58;A:PHE94;A:PRO52;A:TYR166;A:VAL32;A:VAL33-
DOCK_RESIDUE_CONTACTSA:GLN124;A:GLN220;A:GLU192;A:GLY191;A:HIS144;A:HIS222;A:ILE126;A:LEU194;A:PHE189;A:PHE190;A:PHE74;A:PRO223;A:VAL187;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSA:ARG242;A:ARG337;A:ARG50;A:ASP243;A:ASP385;A:ASP47;A:GLU384;A:LEU339;A:LYS51;A:MET386;A:PHE383;A:SER282;A:THR241;A:VAL335;A:VAL336-
DOCK_RESIDUE_CONTACTSA:ALA284;A:ALA363;A:ARG228;A:ARG361;A:CYS375;A:GLY195;A:GLY196;A:GLY197;A:GLY229;A:GLY286;A:GLY376;A:ILE285;A:LEU227;A:PHE198;A:PHE230;A:SER364;A:THR374;A:TYR221;A:VAL362-
DOCK_RESIDUE_CONTACTSA:CYS52;A:GLU18;A:GLY13;A:GLY49;A:GLY50;A:ILE339;A:LEU17;A:MET113;A:SER109;A:SER14;A:THR335;A:TRP21;A:TYR110;A:VAL53-
DOCK_RESIDUE_CONTACTSC:ALA363;C:ALA365;C:ARG287;C:CYS52;C:CYS57;C:GLU202;C:GLY56;C:ILE199;C:LEU334;C:LYS60;C:MET333;C:NDP800;C:PHE182;C:PHE203;C:PHE367;C:PRO336;C:SER178;C:SER364;C:THR335;C:THR51;C:VAL362;C:VAL55-
DOCK_RESIDUE_CONTACTSA:ARG137;A:ARG141;A:ASN103;A:HIS102;A:MET98;B:ASP10;B:CYS69;B:GLY70;B:GLY72;B:GLY74;B:HIS11;B:ILE73;B:PRO12;B:SER71;B:TYR46-
DOCK_SCAFFOLDc1ccc(CCn2cc(CC3CCc4ccccc4O3)nn2)cc1-
DOCK_SCAFFOLDc1ccc(CCn2cc(CC3CCc4ccccc4O3)nn2)cc1-
DOCK_SCAFFOLDc1ccc(CCn2cc(CC3CCc4ccccc4O3)nn2)cc1-
DOCK_SCAFFOLDc1ccc(CCn2cc(CC3CCc4ccccc4O3)nn2)cc1-
DOCK_SCAFFOLDc1ccc(CCn2cc(CC3CCc4ccccc4O3)nn2)cc1-
DOCK_SCAFFOLDc1ccc(CCn2cc(CC3CCc4ccccc4O3)nn2)cc1-
DOCK_SCAFFOLDc1ccc(CCn2cc(CC3CCc4ccccc4O3)nn2)cc1-
DOCK_SCAFFOLDc1ccc(CCn2cc(CC3CCc4ccccc4O3)nn2)cc1-
DOCK_SCORE-25.076300-
DOCK_SCORE-19.682000-
DOCK_SCORE-21.598700-
DOCK_SCORE-17.520400-
DOCK_SCORE-16.700400-
DOCK_SCORE-17.648100-
DOCK_SCORE-23.539600-
DOCK_SCORE-18.827000-
DOCK_SCORE_INTER-28.183500-
DOCK_SCORE_INTER-23.781300-
DOCK_SCORE_INTER-24.748800-
DOCK_SCORE_INTER-25.942000-
DOCK_SCORE_INTER-23.312600-
DOCK_SCORE_INTER-23.952800-
DOCK_SCORE_INTER-31.522400-
DOCK_SCORE_INTER-26.638500-
DOCK_SCORE_INTER_KCAL-6.731516-
DOCK_SCORE_INTER_KCAL-5.680068-
DOCK_SCORE_INTER_KCAL-5.911152-
DOCK_SCORE_INTER_KCAL-6.196143-
DOCK_SCORE_INTER_KCAL-5.568121-
DOCK_SCORE_INTER_KCAL-5.721030-
DOCK_SCORE_INTER_KCAL-7.528999-
DOCK_SCORE_INTER_KCAL-6.362499-
DOCK_SCORE_INTER_NORM-0.909145-
DOCK_SCORE_INTER_NORM-0.767138-
DOCK_SCORE_INTER_NORM-0.798347-
DOCK_SCORE_INTER_NORM-0.836840-
DOCK_SCORE_INTER_NORM-0.752019-
DOCK_SCORE_INTER_NORM-0.772670-
DOCK_SCORE_INTER_NORM-1.016850-
DOCK_SCORE_INTER_NORM-0.859307-
DOCK_SCORE_INTRA3.107230-
DOCK_SCORE_INTRA3.543760-
DOCK_SCORE_INTRA3.150040-
DOCK_SCORE_INTRA7.444670-
DOCK_SCORE_INTRA6.609130-
DOCK_SCORE_INTRA6.304690-
DOCK_SCORE_INTRA7.982860-
DOCK_SCORE_INTRA7.811490-
DOCK_SCORE_INTRA_KCAL0.742149-
DOCK_SCORE_INTRA_KCAL0.846413-
DOCK_SCORE_INTRA_KCAL0.752374-
DOCK_SCORE_INTRA_KCAL1.778130-
DOCK_SCORE_INTRA_KCAL1.578564-
DOCK_SCORE_INTRA_KCAL1.505850-
DOCK_SCORE_INTRA_KCAL1.906674-
DOCK_SCORE_INTRA_KCAL1.865743-
DOCK_SCORE_INTRA_NORM0.100233-
DOCK_SCORE_INTRA_NORM0.114315-
DOCK_SCORE_INTRA_NORM0.101614-
DOCK_SCORE_INTRA_NORM0.240151-
DOCK_SCORE_INTRA_NORM0.213198-
DOCK_SCORE_INTRA_NORM0.203377-
DOCK_SCORE_INTRA_NORM0.257512-
DOCK_SCORE_INTRA_NORM0.251984-
DOCK_SCORE_KCAL-5.989374-
DOCK_SCORE_KCAL-4.700967-
DOCK_SCORE_KCAL-5.158763-
DOCK_SCORE_KCAL-4.184677-
DOCK_SCORE_KCAL-3.988824-
DOCK_SCORE_KCAL-4.215178-
DOCK_SCORE_KCAL-5.622339-
DOCK_SCORE_KCAL-4.496754-
DOCK_SCORE_NORM-0.808912-
DOCK_SCORE_NORM-0.634904-
DOCK_SCORE_NORM-0.696733-
DOCK_SCORE_NORM-0.565174-
DOCK_SCORE_NORM-0.538723-
DOCK_SCORE_NORM-0.569293-
DOCK_SCORE_NORM-0.759341-
DOCK_SCORE_NORM-0.607324-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.555473-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.976975-
DOCK_SCORE_RESTR0.003034-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.017919-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.031515-
DOCK_SCORE_RESTR_NORM0.000098-
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_FILET05_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET06_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_FILET18_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_FORMULAC24H29N3O4-
DOCK_SOURCE_FORMULAC24H29N3O4-
DOCK_SOURCE_FORMULAC24H29N3O4-
DOCK_SOURCE_FORMULAC24H29N3O4-
DOCK_SOURCE_FORMULAC24H29N3O4-
DOCK_SOURCE_FORMULAC24H29N3O4-
DOCK_SOURCE_FORMULAC24H29N3O4-
DOCK_SOURCE_FORMULAC24H29N3O4-
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_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_ATOMS31.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_LOGP3.889260-
DOCK_SOURCE_LOGP3.889260-
DOCK_SOURCE_LOGP3.889260-
DOCK_SOURCE_LOGP3.889260-
DOCK_SOURCE_LOGP3.889260-
DOCK_SOURCE_LOGP3.889260-
DOCK_SOURCE_LOGP3.889260-
DOCK_SOURCE_LOGP3.889260-
DOCK_SOURCE_MW423.513000-
DOCK_SOURCE_MW423.513000-
DOCK_SOURCE_MW423.513000-
DOCK_SOURCE_MW423.513000-
DOCK_SOURCE_MW423.513000-
DOCK_SOURCE_MW423.513000-
DOCK_SOURCE_MW423.513000-
DOCK_SOURCE_MW423.513000-
DOCK_SOURCE_NAMEMK218-
DOCK_SOURCE_NAMEMK218-
DOCK_SOURCE_NAMEMK218-
DOCK_SOURCE_NAMEMK218-
DOCK_SOURCE_NAMEMK218-
DOCK_SOURCE_NAMEMK218-
DOCK_SOURCE_NAMEMK218-
DOCK_SOURCE_NAMEMK218-
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_TPSA100.630000-
DOCK_SOURCE_TPSA100.630000-
DOCK_SOURCE_TPSA100.630000-
DOCK_SOURCE_TPSA100.630000-
DOCK_SOURCE_TPSA100.630000-
DOCK_SOURCE_TPSA100.630000-
DOCK_SOURCE_TPSA100.630000-
DOCK_SOURCE_TPSA100.630000-
DOCK_STRAIN_DELTA18.979690-
DOCK_STRAIN_DELTA32.608221-
DOCK_STRAIN_DELTA19.625692-
DOCK_STRAIN_DELTA20.871619-
DOCK_STRAIN_DELTA17.736312-
DOCK_STRAIN_DELTA21.784575-
DOCK_STRAIN_DELTA17.790901-
DOCK_STRAIN_DELTA17.543767-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT05-
DOCK_TARGETT06-
DOCK_TARGETT11-
DOCK_TARGETT14-
DOCK_TARGETT17-
DOCK_TARGETT18-
DOCK_TARGETT19-
DOCK_TARGETT21-
EXACT_MASS423.21580640800005Da
FORMULAC24H29N3O4-
HBA6-
HBD3-
LOGP3.8892600000000033-
MOL_WEIGHT423.51300000000015g/mol
QED_SCORE0.5384888512034406-
ROTATABLE_BONDS5-
TPSA100.63000000000001A^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
T06 T06 selection_import_t06 1
native pose available
 2.186616249521787 -19.682 13 0.62 - Best pose
T05 T05 selection_import_t05 1
native pose available
 2.4030765412283297 -25.0763 12 0.71 - Best pose
T19 T19 selection_import_t19 1
native pose available
 2.6372940514961205 -23.5396 9 0.33 - Best pose
T14 T14 selection_import_t14 1
native pose available
 3.2393473524780756 -17.5204 8 0.53 - Best pose
T18 T18 selection_import_t18 1
native pose available
 3.272332131596446 -17.6481 8 0.62 - Best pose
T17 T17 selection_import_t17 1
native pose available
 3.6488397918246784 -16.7004 6 0.50 - Best pose
T11 T11 selection_import_t11 1
native pose available
 3.7498473298653865 -21.5987 14 0.78 - Best pose
T21 T21 selection_import_t21 1
native pose available
 4.113009301054676 -18.827 13 0.93 - Best 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
259 2.186616249521787 -0.767138 -19.682 6 18 13 0.62 0.20 0.25 0.50 - no geometry warning; 15 clashes; 8 protein contact clashes; 1 cofactor-context clash; high strain Δ 32.6 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
249 2.4030765412283297 -0.909145 -25.0763 5 13 12 0.71 0.14 0.17 0.40 - no geometry warning; 13 clashes; 1 protein clash; 1 cofactor-context clash 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
269 2.6372940514961205 -1.01685 -23.5396 9 22 9 0.33 0.00 0.00 0.00 - no geometry warning; 12 clashes; 1 protein clash; 1 cofactor-context clash 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
312 3.2393473524780756 -0.83684 -17.5204 10 15 8 0.53 0.00 0.20 0.40 - no geometry warning; 14 clashes; 1 protein clash; moderate strain Δ 20.9 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
288 3.272332131596446 -0.77267 -17.6481 3 14 8 0.62 - - - - no geometry warning; 15 clashes; 2 protein clashes; moderate strain Δ 21.8 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
312 3.6488397918246784 -0.752019 -16.7004 7 19 6 0.50 0.00 0.00 0.00 - no geometry warning; 12 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
266 3.7498473298653865 -0.798347 -21.5987 5 15 14 0.78 0.20 0.40 0.75 - no geometry warning; 12 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
288 4.113009301054676 -0.859307 -18.827 12 15 13 0.93 0.58 0.67 0.75 - no geometry warning; 13 clashes; 2 protein 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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