FAIRMol

KB_HAT_115

ID 131

DB SELECTIONThis detail page is pinned to the current database context.
Back to results Open docking pose (7)
2D structure

SMILES: CS(=O)(=O)N[C@H]1CC[C@H](Nc2ncc(Br)c(Nc3ccccc3C(N)=O)n2)CC1

Formula: C18H23BrN6O3S | MW: 483.3920000000001

LogP: 2.3539000000000003 | TPSA: 139.10000000000002

HBA/HBD: 7/4 | RotB: 7

InChIKey: MZVHDJAHZXBJAI-HAQNSBGRSA-N

Recognized patterns

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

Bio motif

ATP mimic pyrimidine Sulfonamide bioisostere H-bond acceptor N ×2 H-bond acceptor O ×3 H-bond donor ×4 Gatekeeper aromatic Ionizable base ×2 Metal chelator

Functional group

Carbonyl Amide Primary amine Secondary amine ×2 Sulfonamide Bromine

Ring system

Benzene Pyrimidine Cyclohexane

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.987041-
DOCK_BASE_INTER_RANK-1.001520-
DOCK_BASE_INTER_RANK-0.942215-
DOCK_BASE_INTER_RANK-0.847649-
DOCK_BASE_INTER_RANK-0.908590-
DOCK_BASE_INTER_RANK-1.074850-
DOCK_BASE_INTER_RANK-1.054380-
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_COUNT11.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT22.000000-
DOCK_CONTACT_COUNT22.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_EXPERIMENTT01-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT10-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT17-
DOCK_EXPERIMENTT19-
DOCK_EXPERIMENTT22-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID10-
DOCK_EXPERIMENT_ID11-
DOCK_EXPERIMENT_ID17-
DOCK_EXPERIMENT_ID19-
DOCK_EXPERIMENT_ID22-
DOCK_FINAL_RANK1.137834-
DOCK_FINAL_RANK4.017547-
DOCK_FINAL_RANK5.012981-
DOCK_FINAL_RANK3.426824-
DOCK_FINAL_RANK4.855247-
DOCK_FINAL_RANK2.670526-
DOCK_FINAL_RANK4.033835-
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_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:ALA151-
DOCK_IFP::A:ALA1581-
DOCK_IFP::A:ALA241-
DOCK_IFP::A:ALA2841-
DOCK_IFP::A:ALA3631-
DOCK_IFP::A:ALA731-
DOCK_IFP::A:ARG1161-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG2871-
DOCK_IFP::A:ARG3611-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN1261-
DOCK_IFP::A:ASN411-
DOCK_IFP::A:ASN651-
DOCK_IFP::A:ASP1291-
DOCK_IFP::A:ASP131-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:CYS3751-
DOCK_IFP::A:CYS721-
DOCK_IFP::A:GLN361-
DOCK_IFP::A:GLN421-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLU211-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLU731-
DOCK_IFP::A:GLY1171-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:GLY1971-
DOCK_IFP::A:GLY211-
DOCK_IFP::A:GLY2291-
DOCK_IFP::A:GLY231-
DOCK_IFP::A:GLY251-
DOCK_IFP::A:GLY2861-
DOCK_IFP::A:GLY3761-
DOCK_IFP::A:GLY731-
DOCK_IFP::A:GLY751-
DOCK_IFP::A:GLY771-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS141-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:HIS3591-
DOCK_IFP::A:HIS4281-
DOCK_IFP::A:ILE1261-
DOCK_IFP::A:ILE1991-
DOCK_IFP::A:ILE2851-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE761-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU1011-
DOCK_IFP::A:LEU1301-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:LEU3321-
DOCK_IFP::A:LEU3341-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:LYS1271-
DOCK_IFP::A:LYS1591-
DOCK_IFP::A:LYS261-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE1981-
DOCK_IFP::A:PHE2301-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE381-
DOCK_IFP::A:PHE511-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PRO2231-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:PRO701-
DOCK_IFP::A:SER1571-
DOCK_IFP::A:SER2001-
DOCK_IFP::A:SER221-
DOCK_IFP::A:SER271-
DOCK_IFP::A:SER281-
DOCK_IFP::A:SER3641-
DOCK_IFP::A:SER601-
DOCK_IFP::A:THR1371-
DOCK_IFP::A:THR1371-
DOCK_IFP::A:THR3601-
DOCK_IFP::A:THR3741-
DOCK_IFP::A:THR441-
DOCK_IFP::A:THR571-
DOCK_IFP::A:THR571-
DOCK_IFP::A:THR711-
DOCK_IFP::A:THR741-
DOCK_IFP::A:TRP251-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR341-
DOCK_IFP::A:TYR491-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1871-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL3621-
DOCK_IFP::A:VAL91-
DOCK_IFP::A:VAL91-
DOCK_IFP::C:ALA3631-
DOCK_IFP::C:ALA3651-
DOCK_IFP::C:ARG2871-
DOCK_IFP::C:ASN1791-
DOCK_IFP::C:ASP3271-
DOCK_IFP::C:CYS571-
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:PRO1641-
DOCK_IFP::C:PRO3361-
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_MAX_CLASH_OVERLAP0.679657-
DOCK_MAX_CLASH_OVERLAP0.679629-
DOCK_MAX_CLASH_OVERLAP0.679769-
DOCK_MAX_CLASH_OVERLAP0.679638-
DOCK_MAX_CLASH_OVERLAP0.679680-
DOCK_MAX_CLASH_OVERLAP0.679720-
DOCK_MAX_CLASH_OVERLAP0.679697-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK1.065252-
DOCK_PRE_RANK3.986715-
DOCK_PRE_RANK4.895594-
DOCK_PRE_RANK3.376367-
DOCK_PRE_RANK4.792091-
DOCK_PRE_RANK2.640659-
DOCK_PRE_RANK3.993401-
DOCK_PRIMARY_POSE_ID131-
DOCK_PRIMARY_POSE_ID799-
DOCK_PRIMARY_POSE_ID6150-
DOCK_PRIMARY_POSE_ID6873-
DOCK_PRIMARY_POSE_ID10959-
DOCK_PRIMARY_POSE_ID12294-
DOCK_PRIMARY_POSE_ID14315-
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_t10-
DOCK_REPORT_IDselection_import_t11-
DOCK_REPORT_IDselection_import_t17-
DOCK_REPORT_IDselection_import_t19-
DOCK_REPORT_IDselection_import_t22-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ASP22;A:GLU31;A:GLY21;A:ILE8;A:LEU23;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:SER60;A:THR137;A:THR57;A:TYR34;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ASN65;A:GLN36;A:GLU31;A:GLY117;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO62;A:THR137;A:THR57;A:TRP25;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ALA15;A:ARG116;A:ARG140;A:ARG144;A:ASN106;A:ASP13;A:CYS72;A:GLY73;A:GLY75;A:GLY77;A:HIS105;A:HIS14;A:HIS141;A:ILE76;A:LEU101;A:THR74;A:TYR49-
DOCK_RESIDUE_CONTACTSA:ALA73;A:GLU192;A:GLY191;A:HIS144;A:HIS222;A:ILE126;A:LEU194;A:PHE189;A:PHE190;A:PHE51;A:PHE74;A:PRO223;A:PRO70;A:THR71;A:VAL187;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSA:ALA284;A:ALA363;A:ARG287;A:ARG361;A:CYS375;A:GLY197;A:GLY229;A:GLY286;A:GLY376;A:HIS359;A:HIS428;A:ILE199;A:ILE285;A:LEU332;A:LEU334;A:PHE198;A:PHE230;A:SER200;A:SER364;A:THR360;A:THR374;A:VAL362-
DOCK_RESIDUE_CONTACTSC:ALA363;C:ALA365;C:ARG287;C:ASN179;C:ASP327;C:CYS57;C:GLY56;C:ILE199;C:LEU334;C:LYS60;C:MET333;C:NDP800;C:PHE182;C:PHE203;C:PHE367;C:PRO164;C:PRO336;C:SER178;C:SER364;C:THR335;C:THR51;C:VAL55-
DOCK_RESIDUE_CONTACTSA:ALA158;A:ALA24;A:ASN126;A:ASN41;A:ASP129;A:GLN42;A:GLU21;A:GLU73;A:GLY23;A:GLY25;A:LEU130;A:LYS127;A:LYS159;A:LYS26;A:PHE38;A:SER157;A:SER22;A:SER27;A:SER28;A:THR44-
DOCK_SCAFFOLDc1ccc(Nc2ccnc(NC3CCCCC3)n2)cc1-
DOCK_SCAFFOLDc1ccc(Nc2ccnc(NC3CCCCC3)n2)cc1-
DOCK_SCAFFOLDc1ccc(Nc2ccnc(NC3CCCCC3)n2)cc1-
DOCK_SCAFFOLDc1ccc(Nc2ccnc(NC3CCCCC3)n2)cc1-
DOCK_SCAFFOLDc1ccc(Nc2ccnc(NC3CCCCC3)n2)cc1-
DOCK_SCAFFOLDc1ccc(Nc2ccnc(NC3CCCCC3)n2)cc1-
DOCK_SCAFFOLDc1ccc(Nc2ccnc(NC3CCCCC3)n2)cc1-
DOCK_SCORE-19.298700-
DOCK_SCORE-23.664400-
DOCK_SCORE-13.270700-
DOCK_SCORE-19.115500-
DOCK_SCORE-18.521200-
DOCK_SCORE-30.638100-
DOCK_SCORE-24.660800-
DOCK_SCORE_INTER-28.624200-
DOCK_SCORE_INTER-29.044200-
DOCK_SCORE_INTER-27.324200-
DOCK_SCORE_INTER-24.581800-
DOCK_SCORE_INTER-26.349100-
DOCK_SCORE_INTER-31.170600-
DOCK_SCORE_INTER-30.577000-
DOCK_SCORE_INTER_KCAL-6.836776-
DOCK_SCORE_INTER_KCAL-6.937091-
DOCK_SCORE_INTER_KCAL-6.526276-
DOCK_SCORE_INTER_KCAL-5.871265-
DOCK_SCORE_INTER_KCAL-6.293377-
DOCK_SCORE_INTER_KCAL-7.444973-
DOCK_SCORE_INTER_KCAL-7.303194-
DOCK_SCORE_INTER_NORM-0.987041-
DOCK_SCORE_INTER_NORM-1.001520-
DOCK_SCORE_INTER_NORM-0.942215-
DOCK_SCORE_INTER_NORM-0.847649-
DOCK_SCORE_INTER_NORM-0.908590-
DOCK_SCORE_INTER_NORM-1.074850-
DOCK_SCORE_INTER_NORM-1.054380-
DOCK_SCORE_INTRA9.325500-
DOCK_SCORE_INTRA5.379850-
DOCK_SCORE_INTRA14.053600-
DOCK_SCORE_INTRA5.466310-
DOCK_SCORE_INTRA7.827850-
DOCK_SCORE_INTRA0.532448-
DOCK_SCORE_INTRA5.916190-
DOCK_SCORE_INTRA_KCAL2.227358-
DOCK_SCORE_INTRA_KCAL1.284956-
DOCK_SCORE_INTRA_KCAL3.356646-
DOCK_SCORE_INTRA_KCAL1.305606-
DOCK_SCORE_INTRA_KCAL1.869651-
DOCK_SCORE_INTRA_KCAL0.127173-
DOCK_SCORE_INTRA_KCAL1.413058-
DOCK_SCORE_INTRA_NORM0.321569-
DOCK_SCORE_INTRA_NORM0.185512-
DOCK_SCORE_INTRA_NORM0.484606-
DOCK_SCORE_INTRA_NORM0.188493-
DOCK_SCORE_INTRA_NORM0.269926-
DOCK_SCORE_INTRA_NORM0.018360-
DOCK_SCORE_INTRA_NORM0.204007-
DOCK_SCORE_KCAL-4.609417-
DOCK_SCORE_KCAL-5.652147-
DOCK_SCORE_KCAL-3.169654-
DOCK_SCORE_KCAL-4.565661-
DOCK_SCORE_KCAL-4.423715-
DOCK_SCORE_KCAL-7.317788-
DOCK_SCORE_KCAL-5.890133-
DOCK_SCORE_NORM-0.665473-
DOCK_SCORE_NORM-0.816012-
DOCK_SCORE_NORM-0.457609-
DOCK_SCORE_NORM-0.659156-
DOCK_SCORE_NORM-0.638664-
DOCK_SCORE_NORM-1.056490-
DOCK_SCORE_NORM-0.850371-
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_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_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_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_SOURCE_FILET01_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET02_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET10_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET11_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET17_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET19_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET22_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC18H23BrN6O3S-
DOCK_SOURCE_FORMULAC18H23BrN6O3S-
DOCK_SOURCE_FORMULAC18H23BrN6O3S-
DOCK_SOURCE_FORMULAC18H23BrN6O3S-
DOCK_SOURCE_FORMULAC18H23BrN6O3S-
DOCK_SOURCE_FORMULAC18H23BrN6O3S-
DOCK_SOURCE_FORMULAC18H23BrN6O3S-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
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_LOGP2.353900-
DOCK_SOURCE_LOGP2.353900-
DOCK_SOURCE_LOGP2.353900-
DOCK_SOURCE_LOGP2.353900-
DOCK_SOURCE_LOGP2.353900-
DOCK_SOURCE_LOGP2.353900-
DOCK_SOURCE_LOGP2.353900-
DOCK_SOURCE_MW483.392000-
DOCK_SOURCE_MW483.392000-
DOCK_SOURCE_MW483.392000-
DOCK_SOURCE_MW483.392000-
DOCK_SOURCE_MW483.392000-
DOCK_SOURCE_MW483.392000-
DOCK_SOURCE_MW483.392000-
DOCK_SOURCE_NAMEKB_HAT_115-
DOCK_SOURCE_NAMEKB_HAT_115-
DOCK_SOURCE_NAMEKB_HAT_115-
DOCK_SOURCE_NAMEKB_HAT_115-
DOCK_SOURCE_NAMEKB_HAT_115-
DOCK_SOURCE_NAMEKB_HAT_115-
DOCK_SOURCE_NAMEKB_HAT_115-
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_TPSA139.100000-
DOCK_SOURCE_TPSA139.100000-
DOCK_SOURCE_TPSA139.100000-
DOCK_SOURCE_TPSA139.100000-
DOCK_SOURCE_TPSA139.100000-
DOCK_SOURCE_TPSA139.100000-
DOCK_SOURCE_TPSA139.100000-
DOCK_STRAIN_DELTA44.914323-
DOCK_STRAIN_DELTA24.095992-
DOCK_STRAIN_DELTA62.321082-
DOCK_STRAIN_DELTA34.997486-
DOCK_STRAIN_DELTA40.871727-
DOCK_STRAIN_DELTA23.460281-
DOCK_STRAIN_DELTA29.817889-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT01-
DOCK_TARGETT02-
DOCK_TARGETT10-
DOCK_TARGETT11-
DOCK_TARGETT17-
DOCK_TARGETT19-
DOCK_TARGETT22-
EXACT_MASS482.073571696Da
FORMULAC18H23BrN6O3S-
HBA7-
HBD4-
LOGP2.3539000000000003-
MOL_WEIGHT483.3920000000001g/mol
QED_SCORE0.4741977315334886-
ROTATABLE_BONDS7-
TPSA139.10000000000002A^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
 1.1378342812775415 -19.2987 15 0.71 - Best pose
T19 T19 selection_import_t19 1
native pose available
 2.6705257237552344 -30.6381 8 0.30 - Best pose
T11 T11 selection_import_t11 1
native pose available
 3.4268236959544276 -19.1155 14 0.78 - Best pose
T02 T02 selection_import_t02 1
native pose available
 4.017547296828881 -23.6644 18 0.86 - Best pose
T22 T22 selection_import_t22 1
native pose available
 4.033834711734333 -24.6608 19 0.90 - Best pose
T17 T17 selection_import_t17 1
native pose available
 4.855247329810734 -18.5212 7 0.58 - Best pose
T10 T10 selection_import_t10 1
native pose available
 5.012981272300828 -13.2707 17 1.00 - 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
131 1.1378342812775415 -0.987041 -19.2987 7 17 15 0.71 0.20 0.20 0.20 - no geometry warning; 12 clashes; 4 protein contact clashes; 2 cofactor-context clashes; high strain Δ 44.9 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
93 2.6705257237552344 -1.07485 -30.6381 7 22 8 0.30 0.08 0.20 0.25 - no geometry warning; 11 clashes; 2 protein clashes; 1 cofactor-context clash; moderate strain Δ 23.5 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
99 3.4268236959544276 -0.847649 -19.1155 5 17 14 0.78 0.60 0.60 0.75 - no geometry warning; 12 clashes; 2 protein clashes; high strain Δ 35.0 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
121 4.017547296828881 -1.00152 -23.6644 6 20 18 0.86 0.40 0.60 0.80 - no geometry warning; 11 clashes; 3 protein clashes; moderate strain Δ 24.1 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
77 4.033834711734333 -1.05438 -24.6608 6 20 19 0.90 0.33 0.36 0.36 - no geometry warning; 10 clashes; 3 protein clashes; moderate strain Δ 29.8 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
116 4.855247329810734 -0.90859 -18.5212 8 22 7 0.58 0.00 0.00 0.00 - no geometry warning; 11 clashes; 4 protein clashes; high strain Δ 40.9 Open pose
T10 — T10 1 poses · report selection_import_t10
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
54 5.012981272300828 -0.942215 -13.2707 11 17 17 1.00 0.46 0.55 0.55 - no geometry warning; 15 clashes; 3 protein clashes; high strain Δ 62.3 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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