FAIRMol

OHD_ACDS_73

ID 123

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

SMILES: C=CCc1cc(Cn2cc(-c3nc4ccccc4c(=O)[nH]3)nn2)c(O)c(OC)c1

Formula: C21H19N5O3 | MW: 389.4150000000002

LogP: 2.6726 | TPSA: 105.92

HBA/HBD: 6/2 | RotB: 6

InChIKey: TUFMQUOTPHLXAK-UHFFFAOYSA-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 ATP mimic pyrimidine H-bond acceptor N ×5 H-bond acceptor O ×2 H-bond donor ×2 Gatekeeper aromatic ×2

Functional group

Phenol Aryl ether Ether Alkene Vinyl

Ring system

Benzene ×2 Pyrimidine

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.881351-
DOCK_BASE_INTER_RANK-0.806037-
DOCK_BASE_INTER_RANK-1.227860-
DOCK_BASE_INTER_RANK-0.871750-
DOCK_BASE_INTER_RANK-0.872994-
DOCK_BASE_INTER_RANK-0.943091-
DOCK_BASE_INTER_RANK-0.761658-
DOCK_BASE_INTER_RANK-1.109310-
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_COUNT10.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_CONTACT_COUNT11.000000-
DOCK_CONTACT_COUNT21.000000-
DOCK_EXPERIMENTT01-
DOCK_EXPERIMENTT06-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENTT19-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID8-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID11-
DOCK_EXPERIMENT_ID12-
DOCK_EXPERIMENT_ID14-
DOCK_EXPERIMENT_ID19-
DOCK_FINAL_RANK1.107016-
DOCK_FINAL_RANK1.697287-
DOCK_FINAL_RANK3.303133-
DOCK_FINAL_RANK1.615874-
DOCK_FINAL_RANK3.095614-
DOCK_FINAL_RANK2.616839-
DOCK_FINAL_RANK3.113799-
DOCK_FINAL_RANK2.978630-
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:ALA2121-
DOCK_IFP::A:ALA341-
DOCK_IFP::A:ALA401-
DOCK_IFP::A:ARG1001-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG3371-
DOCK_IFP::A:ARG591-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:ASP2431-
DOCK_IFP::A:ASP3851-
DOCK_IFP::A:ASP541-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:GLN1241-
DOCK_IFP::A:GLN2201-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:GLY211-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:ILE1601-
DOCK_IFP::A:ILE471-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU3391-
DOCK_IFP::A:LEU901-
DOCK_IFP::A:LEU971-
DOCK_IFP::A:LYS131-
DOCK_IFP::A:LYS1781-
DOCK_IFP::A:MET3861-
DOCK_IFP::A:MET551-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE3261-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE3831-
DOCK_IFP::A:PHE511-
DOCK_IFP::A:PHE581-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PHE941-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO911-
DOCK_IFP::A:SER2071-
DOCK_IFP::A:SER2181-
DOCK_IFP::A:SER601-
DOCK_IFP::A:THR1371-
DOCK_IFP::A:THR2411-
DOCK_IFP::A:THR571-
DOCK_IFP::A:THR711-
DOCK_IFP::A:THR861-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1661-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2111-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL321-
DOCK_IFP::A:VAL331-
DOCK_IFP::A:VAL3351-
DOCK_IFP::A:VAL3361-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ARG461-
DOCK_IFP::B:ARG481-
DOCK_IFP::B:ASP131-
DOCK_IFP::B:ASP521-
DOCK_IFP::B:CYS721-
DOCK_IFP::B:GLY731-
DOCK_IFP::B:HIS141-
DOCK_IFP::B:ILE151-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:MET531-
DOCK_IFP::B:PHE551-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PHE911-
DOCK_IFP::B:PRO501-
DOCK_IFP::B:PRO881-
DOCK_IFP::B:SER741-
DOCK_IFP::B:THR1801-
DOCK_IFP::B:TRP471-
DOCK_IFP::B:TYR1621-
DOCK_IFP::B:TYR491-
DOCK_IFP::B:VAL1561-
DOCK_IFP::B:VAL301-
DOCK_IFP::B:VAL311-
DOCK_IFP::B:VAL491-
DOCK_IFP::C:ALA3651-
DOCK_IFP::C:ARG2871-
DOCK_IFP::C:ASP3271-
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:NDP8001-
DOCK_IFP::C:PHE1821-
DOCK_IFP::C:PHE2031-
DOCK_IFP::C:PHE3671-
DOCK_IFP::C:PRO3361-
DOCK_IFP::C:SER1621-
DOCK_IFP::C:SER1781-
DOCK_IFP::C:SER3641-
DOCK_IFP::C:THR3351-
DOCK_IFP::C:THR511-
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_OVERLAP0.615343-
DOCK_MAX_CLASH_OVERLAP0.625445-
DOCK_MAX_CLASH_OVERLAP0.639946-
DOCK_MAX_CLASH_OVERLAP0.625529-
DOCK_MAX_CLASH_OVERLAP0.625442-
DOCK_MAX_CLASH_OVERLAP0.657847-
DOCK_MAX_CLASH_OVERLAP0.625395-
DOCK_MAX_CLASH_OVERLAP0.615341-
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_RANK1.068133-
DOCK_PRE_RANK1.665953-
DOCK_PRE_RANK3.273849-
DOCK_PRE_RANK1.594376-
DOCK_PRE_RANK3.074087-
DOCK_PRE_RANK2.584055-
DOCK_PRE_RANK3.090582-
DOCK_PRE_RANK2.930571-
DOCK_PRIMARY_POSE_ID677-
DOCK_PRIMARY_POSE_ID4058-
DOCK_PRIMARY_POSE_ID5414-
DOCK_PRIMARY_POSE_ID6095-
DOCK_PRIMARY_POSE_ID7449-
DOCK_PRIMARY_POSE_ID8125-
DOCK_PRIMARY_POSE_ID9482-
DOCK_PRIMARY_POSE_ID12876-
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_t06-
DOCK_REPORT_IDselection_import_t08-
DOCK_REPORT_IDselection_import_t09-
DOCK_REPORT_IDselection_import_t11-
DOCK_REPORT_IDselection_import_t12-
DOCK_REPORT_IDselection_import_t14-
DOCK_REPORT_IDselection_import_t19-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ASP22;A:GLU31;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:SER60;A:THR137;A:THR57;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ALA34;A:ARG100;A:ARG59;A:ASP54;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE58;A:PHE94;A:PRO91;A:THR86;A:TYR166;A:VAL32;A:VAL33-
DOCK_RESIDUE_CONTACTSA:ALA212;A:ARG14;A:ASP161;A:CYS168;A:GLY205;A:LEU208;A:LEU209;A:LYS13;A:LYS178;A:NAP301;A:PHE97;A:PRO210;A:SER207;A:TYR174;A:VAL206;A:VAL211-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:ARG48;B:ASP52;B:ILE45;B:MET53;B:PHE55;B:PHE56;B:PHE91;B:PRO50;B:PRO88;B:THR180;B:TRP47;B:TYR162;B:VAL156;B:VAL30;B:VAL31;B:VAL49-
DOCK_RESIDUE_CONTACTSA:ALA40;A:GLN124;A:GLN220;A:GLU192;A:GLY191;A:HIS144;A:HIS222;A:LEU194;A:PHE189;A:PHE190;A:PHE51;A:PHE74;A:SER218;A:THR71;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSA:ARG140;A:ARG144;A:HIS105;A:HIS141;B:ARG46;B:ASP13;B:CYS72;B:GLY73;B:HIS14;B:ILE15;B:SER74;B:TYR49-
DOCK_RESIDUE_CONTACTSA:ARG337;A:ASP243;A:ASP385;A:GLU384;A:LEU339;A:MET386;A:PHE326;A:PHE383;A:THR241;A:VAL335;A:VAL336-
DOCK_RESIDUE_CONTACTSC:ALA365;C:ARG287;C:ASP327;C:CYS52;C:CYS57;C:GLU202;C:GLY56;C:ILE199;C:LEU334;C:LYS60;C:NDP800;C:PHE182;C:PHE203;C:PHE367;C:PRO336;C:SER162;C:SER178;C:SER364;C:THR335;C:THR51;C:VAL55-
DOCK_SCAFFOLDO=c1[nH]c(-c2cn(Cc3ccccc3)nn2)nc2ccccc12-
DOCK_SCAFFOLDO=c1nc(-c2cn(Cc3ccccc3)nn2)[nH]c2ccccc12-
DOCK_SCAFFOLDO=c1nc(-c2cn(Cc3ccccc3)nn2)[nH]c2ccccc12-
DOCK_SCAFFOLDO=c1nc(-c2cn(Cc3ccccc3)nn2)[nH]c2ccccc12-
DOCK_SCAFFOLDO=c1nc(-c2cn(Cc3ccccc3)nn2)[nH]c2ccccc12-
DOCK_SCAFFOLDc1ccc(Cn2cc(-c3ncc4ccccc4n3)nn2)cc1-
DOCK_SCAFFOLDO=c1nc(-c2cn(Cc3ccccc3)nn2)[nH]c2ccccc12-
DOCK_SCAFFOLDO=c1[nH]c(-c2cn(Cc3ccccc3)nn2)nc2ccccc12-
DOCK_SCORE-23.185000-
DOCK_SCORE-16.451700-
DOCK_SCORE-33.480200-
DOCK_SCORE-24.601400-
DOCK_SCORE-23.391200-
DOCK_SCORE-25.268700-
DOCK_SCORE-20.786500-
DOCK_SCORE-25.064300-
DOCK_SCORE_INTER-25.559200-
DOCK_SCORE_INTER-23.375100-
DOCK_SCORE_INTER-35.608000-
DOCK_SCORE_INTER-25.280800-
DOCK_SCORE_INTER-25.316800-
DOCK_SCORE_INTER-27.349600-
DOCK_SCORE_INTER-22.088100-
DOCK_SCORE_INTER-32.170100-
DOCK_SCORE_INTER_KCAL-6.104713-
DOCK_SCORE_INTER_KCAL-5.583049-
DOCK_SCORE_INTER_KCAL-8.504828-
DOCK_SCORE_INTER_KCAL-6.038218-
DOCK_SCORE_INTER_KCAL-6.046816-
DOCK_SCORE_INTER_KCAL-6.532343-
DOCK_SCORE_INTER_KCAL-5.275654-
DOCK_SCORE_INTER_KCAL-7.683700-
DOCK_SCORE_INTER_NORM-0.881351-
DOCK_SCORE_INTER_NORM-0.806037-
DOCK_SCORE_INTER_NORM-1.227860-
DOCK_SCORE_INTER_NORM-0.871750-
DOCK_SCORE_INTER_NORM-0.872994-
DOCK_SCORE_INTER_NORM-0.943091-
DOCK_SCORE_INTER_NORM-0.761658-
DOCK_SCORE_INTER_NORM-1.109310-
DOCK_SCORE_INTRA2.374160-
DOCK_SCORE_INTRA6.667360-
DOCK_SCORE_INTRA2.127830-
DOCK_SCORE_INTRA0.679365-
DOCK_SCORE_INTRA1.925630-
DOCK_SCORE_INTRA2.080890-
DOCK_SCORE_INTRA1.301600-
DOCK_SCORE_INTRA7.105800-
DOCK_SCORE_INTRA_KCAL0.567059-
DOCK_SCORE_INTRA_KCAL1.592472-
DOCK_SCORE_INTRA_KCAL0.508224-
DOCK_SCORE_INTRA_KCAL0.162264-
DOCK_SCORE_INTRA_KCAL0.459929-
DOCK_SCORE_INTRA_KCAL0.497012-
DOCK_SCORE_INTRA_KCAL0.310882-
DOCK_SCORE_INTRA_KCAL1.697192-
DOCK_SCORE_INTRA_NORM0.081867-
DOCK_SCORE_INTRA_NORM0.229909-
DOCK_SCORE_INTRA_NORM0.073373-
DOCK_SCORE_INTRA_NORM0.023426-
DOCK_SCORE_INTRA_NORM0.066401-
DOCK_SCORE_INTRA_NORM0.071755-
DOCK_SCORE_INTRA_NORM0.044883-
DOCK_SCORE_INTRA_NORM0.245028-
DOCK_SCORE_KCAL-5.537645-
DOCK_SCORE_KCAL-3.929423-
DOCK_SCORE_KCAL-7.996612-
DOCK_SCORE_KCAL-5.875946-
DOCK_SCORE_KCAL-5.586895-
DOCK_SCORE_KCAL-6.035328-
DOCK_SCORE_KCAL-4.964772-
DOCK_SCORE_KCAL-5.986508-
DOCK_SCORE_NORM-0.799483-
DOCK_SCORE_NORM-0.567299-
DOCK_SCORE_NORM-1.154490-
DOCK_SCORE_NORM-0.848324-
DOCK_SCORE_NORM-0.806593-
DOCK_SCORE_NORM-0.871336-
DOCK_SCORE_NORM-0.716775-
DOCK_SCORE_NORM-0.864285-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.256030-
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_NORM0.008829-
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_FILET01_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET06_top5_kcal_zscore_compound_names.sdf-
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_FILET12_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET14_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET19_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC21H19N5O3-
DOCK_SOURCE_FORMULAC21H19N5O3-
DOCK_SOURCE_FORMULAC21H19N5O3-
DOCK_SOURCE_FORMULAC21H19N5O3-
DOCK_SOURCE_FORMULAC21H19N5O3-
DOCK_SOURCE_FORMULAC21H19N5O3-
DOCK_SOURCE_FORMULAC21H19N5O3-
DOCK_SOURCE_FORMULAC21H19N5O3-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
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_LOGP2.672600-
DOCK_SOURCE_LOGP2.672600-
DOCK_SOURCE_LOGP2.672600-
DOCK_SOURCE_LOGP2.672600-
DOCK_SOURCE_LOGP2.672600-
DOCK_SOURCE_LOGP3.084900-
DOCK_SOURCE_LOGP2.672600-
DOCK_SOURCE_LOGP2.672600-
DOCK_SOURCE_MW389.415000-
DOCK_SOURCE_MW389.415000-
DOCK_SOURCE_MW389.415000-
DOCK_SOURCE_MW389.415000-
DOCK_SOURCE_MW389.415000-
DOCK_SOURCE_MW389.415000-
DOCK_SOURCE_MW389.415000-
DOCK_SOURCE_MW389.415000-
DOCK_SOURCE_NAMEOHD_ACDS_73-
DOCK_SOURCE_NAMEOHD_ACDS_73-
DOCK_SOURCE_NAMEOHD_ACDS_73-
DOCK_SOURCE_NAMEOHD_ACDS_73-
DOCK_SOURCE_NAMEOHD_ACDS_73-
DOCK_SOURCE_NAMEOHD_ACDS_73-
DOCK_SOURCE_NAMEOHD_ACDS_73-
DOCK_SOURCE_NAMEOHD_ACDS_73-
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_TPSA105.920000-
DOCK_SOURCE_TPSA105.920000-
DOCK_SOURCE_TPSA105.920000-
DOCK_SOURCE_TPSA105.920000-
DOCK_SOURCE_TPSA105.920000-
DOCK_SOURCE_TPSA106.180000-
DOCK_SOURCE_TPSA105.920000-
DOCK_SOURCE_TPSA105.920000-
DOCK_STRAIN_DELTA28.955140-
DOCK_STRAIN_DELTA24.421071-
DOCK_STRAIN_DELTA23.070232-
DOCK_STRAIN_DELTA17.236962-
DOCK_STRAIN_DELTA17.261735-
DOCK_STRAIN_DELTA25.341355-
DOCK_STRAIN_DELTA18.643508-
DOCK_STRAIN_DELTA33.812101-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_TARGETT01-
DOCK_TARGETT06-
DOCK_TARGETT08-
DOCK_TARGETT09-
DOCK_TARGETT11-
DOCK_TARGETT12-
DOCK_TARGETT14-
DOCK_TARGETT19-
EXACT_MASS389.148789468Da
FORMULAC21H19N5O3-
HBA6-
HBD2-
LOGP2.6726-
MOL_WEIGHT389.4150000000002g/mol
QED_SCORE0.491268964224057-
ROTATABLE_BONDS6-
TPSA105.92A^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
T01 T01 selection_import_t01 1
native pose available
 1.107016484399169 -23.185 16 0.76 - Best pose
T09 T09 selection_import_t09 1
native pose available
 1.6158736970212109 -24.6014 14 0.67 - Best pose
T06 T06 selection_import_t06 1
native pose available
 1.6972869032612417 -16.4517 15 0.71 - Best pose
T12 T12 selection_import_t12 1
native pose available
 2.616838790837006 -25.2687 12 0.75 - Best pose
T19 T19 selection_import_t19 1
native pose available
 2.978630292673607 -25.0643 8 0.30 - Best pose
T11 T11 selection_import_t11 1
native pose available
 3.095613666400984 -23.3912 12 0.67 - Best pose
T14 T14 selection_import_t14 1
native pose available
 3.1137994545420247 -20.7865 6 0.40 - Best pose
T08 T08 selection_import_t08 1
native pose available
 3.3031328082286535 -33.4802 13 0.68 - Best 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
677 1.107016484399169 -0.881351 -23.185 6 17 16 0.76 0.20 0.20 0.40 - no geometry warning; 10 clashes; 5 protein contact clashes; 1 cofactor-context clash; moderate strain Δ 29.0 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
677 1.6158736970212109 -0.87175 -24.6014 5 18 14 0.67 0.00 0.00 0.00 - no geometry warning; 9 clashes; 9 protein contact clashes 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
672 1.6972869032612417 -0.806037 -16.4517 5 17 15 0.71 0.00 0.00 0.00 - no geometry warning; 11 clashes; 8 protein contact clashes; 1 cofactor-context clash; moderate strain Δ 24.4 Open pose
T12 — T12 1 poses · report selection_import_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
673 2.616838790837006 -0.943091 -25.2687 12 12 12 0.75 0.50 0.40 0.40 - no geometry warning; 10 clashes; 1 protein clash; moderate strain Δ 25.3 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
675 2.978630292673607 -1.10931 -25.0643 13 21 8 0.30 0.17 0.40 0.25 - no geometry warning; 12 clashes; 1 protein clash; high strain Δ 33.8 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
675 3.095613666400984 -0.872994 -23.3912 7 16 12 0.67 0.40 0.40 0.50 - no geometry warning; 10 clashes; 1 protein 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
674 3.1137994545420247 -0.761658 -20.7865 6 11 6 0.40 0.00 0.20 0.20 - no geometry warning; 9 clashes; 2 protein clashes 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
673 3.3031328082286535 -1.22786 -33.4802 13 16 13 0.68 0.50 0.60 0.60 - no geometry warning; 13 clashes; 2 protein clashes; 1 severe cofactor-context clash; moderate strain Δ 23.1 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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