FAIRMol

OHD_MAC_45

ID 895

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

SMILES: Brc1cccc(/C=N/Nc2ncnc3c(Nc4cccnc4)ncnc23)c1

Formula: C18H13BrN8 | MW: 421.2620000000001

LogP: 3.7669000000000024 | TPSA: 100.87

HBA/HBD: 8/2 | RotB: 5

InChIKey: QYNJVUSKYVWLEF-ZNLRHDTNSA-N

Recognized patterns

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

Bio motif

ATP mimic pyrimidine ×2 H-bond acceptor N ×6 H-bond donor ×2 Gatekeeper aromatic Ionizable base ×2

Functional group

Secondary amine Bromine Imine

Ring system

Benzene Pyridine Pyrimidine ×2

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.979152-
DOCK_BASE_INTER_RANK-1.134100-
DOCK_BASE_INTER_RANK-1.255980-
DOCK_BASE_INTER_RANK-0.923079-
DOCK_BASE_INTER_RANK-1.054310-
DOCK_BASE_INTER_RANK-0.774243-
DOCK_BASE_INTER_RANK-1.185170-
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_COUNT14.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT16.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT21.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT05-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT13-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENTT19-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID5-
DOCK_EXPERIMENT_ID8-
DOCK_EXPERIMENT_ID11-
DOCK_EXPERIMENT_ID13-
DOCK_EXPERIMENT_ID18-
DOCK_EXPERIMENT_ID19-
DOCK_FINAL_RANK2.135010-
DOCK_FINAL_RANK1.811196-
DOCK_FINAL_RANK1.077851-
DOCK_FINAL_RANK3.139919-
DOCK_FINAL_RANK3.885282-
DOCK_FINAL_RANK2.949228-
DOCK_FINAL_RANK1.079581-
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:ALA1111-
DOCK_IFP::A:ALA401-
DOCK_IFP::A:ALA671-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG1541-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG2771-
DOCK_IFP::A:ASN1251-
DOCK_IFP::A:ASN1751-
DOCK_IFP::A:ASP1161-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP1811-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:ASP3321-
DOCK_IFP::A:ASP881-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS521-
DOCK_IFP::A:GLN1241-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLU2741-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLY131-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:GLY1991-
DOCK_IFP::A:GLY211-
DOCK_IFP::A:GLY2251-
DOCK_IFP::A:GLY2351-
DOCK_IFP::A:GLY2361-
DOCK_IFP::A:GLY2371-
DOCK_IFP::A:GLY2761-
DOCK_IFP::A:GLY491-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS1971-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:HIS3331-
DOCK_IFP::A:ILE1261-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:LYS131-
DOCK_IFP::A:LYS691-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:MET1831-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE1961-
DOCK_IFP::A:PHE2241-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE511-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO1671-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2231-
DOCK_IFP::A:PRO2751-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:SER141-
DOCK_IFP::A:SER1951-
DOCK_IFP::A:SER2001-
DOCK_IFP::A:SER2271-
DOCK_IFP::A:SER601-
DOCK_IFP::A:SER951-
DOCK_IFP::A:THR1171-
DOCK_IFP::A:THR1371-
DOCK_IFP::A:THR3351-
DOCK_IFP::A:THR571-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TRP581-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR3311-
DOCK_IFP::A:TYR3891-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1871-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2111-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL2301-
DOCK_IFP::A:VAL531-
DOCK_IFP::A:VAL91-
DOCK_IFP::C:ALA3631-
DOCK_IFP::C:ARG2871-
DOCK_IFP::C:CYS571-
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:SER1781-
DOCK_IFP::C:SER3641-
DOCK_IFP::C:THR3351-
DOCK_IFP::C:THR511-
DOCK_IFP::C:VAL3621-
DOCK_IFP::C:VAL551-
DOCK_IFP::D:ARG2871-
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_INTRA_OUTLIER_SIDEhigh-
DOCK_MAX_CLASH_OVERLAP0.677771-
DOCK_MAX_CLASH_OVERLAP0.690863-
DOCK_MAX_CLASH_OVERLAP0.677728-
DOCK_MAX_CLASH_OVERLAP0.677773-
DOCK_MAX_CLASH_OVERLAP0.677861-
DOCK_MAX_CLASH_OVERLAP0.680564-
DOCK_MAX_CLASH_OVERLAP0.680489-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK2.106590-
DOCK_PRE_RANK1.773493-
DOCK_PRE_RANK1.057126-
DOCK_PRE_RANK3.092671-
DOCK_PRE_RANK3.858841-
DOCK_PRE_RANK2.888730-
DOCK_PRE_RANK1.064746-
DOCK_PRIMARY_POSE_ID1103-
DOCK_PRIMARY_POSE_ID3020-
DOCK_PRIMARY_POSE_ID5095-
DOCK_PRIMARY_POSE_ID7124-
DOCK_PRIMARY_POSE_ID8465-
DOCK_PRIMARY_POSE_ID11897-
DOCK_PRIMARY_POSE_ID12511-
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_t02-
DOCK_REPORT_IDselection_import_t05-
DOCK_REPORT_IDselection_import_t08-
DOCK_REPORT_IDselection_import_t11-
DOCK_REPORT_IDselection_import_t13-
DOCK_REPORT_IDselection_import_t18-
DOCK_REPORT_IDselection_import_t19-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ASP22;A:GLU31;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:LEU68;A:NAP201;A:PHE35;A:PRO62;A:SER60;A:THR137;A:THR57;A:TRP58;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ARG17;A:ASP181;A:GLY225;A:LEU188;A:LEU226;A:LEU229;A:MET183;A:NDP302;A:PHE113;A:SER227;A:TYR194;A:VAL230;D:ARG287-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASN175;A:ASP161;A:CYS168;A:LEU208;A:LEU209;A:LYS13;A:MET163;A:NAP301;A:PHE171;A:PHE97;A:PRO167;A:PRO210;A:SER95;A:TYR174;A:VAL211-
DOCK_RESIDUE_CONTACTSA:ALA40;A:ASN125;A:GLN124;A:GLU192;A:GLY191;A:HIS144;A:HIS222;A:ILE126;A:LEU194;A:PHE189;A:PHE190;A:PHE224;A:PHE51;A:PHE74;A:PRO223;A:VAL187;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSA:ALA111;A:ALA67;A:ARG154;A:ARG277;A:ASP332;A:ASP88;A:GLU274;A:GLY199;A:GLY235;A:GLY236;A:GLY237;A:GLY276;A:HIS197;A:HIS333;A:LYS69;A:PHE196;A:PRO275;A:SER195;A:SER200;A:TYR331;A:TYR389-
DOCK_RESIDUE_CONTACTSA:ASP116;A:CYS52;A:GLU18;A:GLY13;A:GLY49;A:ILE339;A:LEU17;A:MET113;A:SER14;A:THR117;A:THR335;A:TRP21;A:TYR110;A:VAL53-
DOCK_RESIDUE_CONTACTSC:ALA363;C:ARG287;C:CYS57;C:GLY56;C:ILE199;C:LEU334;C:LYS60;C:NDP800;C:PHE182;C:PHE203;C:PHE367;C:PRO336;C:SER178;C:SER364;C:THR335;C:THR51;C:VAL362;C:VAL55-
DOCK_SCAFFOLDC(=NNc1ncnc2c(Nc3cccnc3)ncnc12)c1ccccc1-
DOCK_SCAFFOLDC(=NNc1ncnc2c(Nc3cccnc3)ncnc12)c1ccccc1-
DOCK_SCAFFOLDC(=NNc1ncnc2c(Nc3cccnc3)ncnc12)c1ccccc1-
DOCK_SCAFFOLDC(=NNc1ncnc2c(Nc3cccnc3)ncnc12)c1ccccc1-
DOCK_SCAFFOLDC(=NNc1ncnc2c(Nc3cccnc3)ncnc12)c1ccccc1-
DOCK_SCAFFOLDC(=NNc1ncnc2c(Nc3cccnc3)ncnc12)c1ccccc1-
DOCK_SCAFFOLDC(=NNc1ncnc2c(Nc3cccnc3)ncnc12)c1ccccc1-
DOCK_SCORE-25.438600-
DOCK_SCORE-27.302700-
DOCK_SCORE-33.834400-
DOCK_SCORE-18.640500-
DOCK_SCORE-27.241600-
DOCK_SCORE-4.318000-
DOCK_SCORE-31.706500-
DOCK_SCORE_INTER-26.437100-
DOCK_SCORE_INTER-30.620700-
DOCK_SCORE_INTER-33.911600-
DOCK_SCORE_INTER-24.923100-
DOCK_SCORE_INTER-28.466300-
DOCK_SCORE_INTER-20.904500-
DOCK_SCORE_INTER-31.999700-
DOCK_SCORE_INTER_KCAL-6.314396-
DOCK_SCORE_INTER_KCAL-7.313632-
DOCK_SCORE_INTER_KCAL-8.099650-
DOCK_SCORE_INTER_KCAL-5.952783-
DOCK_SCORE_INTER_KCAL-6.799062-
DOCK_SCORE_INTER_KCAL-4.992956-
DOCK_SCORE_INTER_KCAL-7.643000-
DOCK_SCORE_INTER_NORM-0.979152-
DOCK_SCORE_INTER_NORM-1.134100-
DOCK_SCORE_INTER_NORM-1.255980-
DOCK_SCORE_INTER_NORM-0.923079-
DOCK_SCORE_INTER_NORM-1.054310-
DOCK_SCORE_INTER_NORM-0.774243-
DOCK_SCORE_INTER_NORM-1.185170-
DOCK_SCORE_INTRA0.998504-
DOCK_SCORE_INTRA3.318030-
DOCK_SCORE_INTRA0.077205-
DOCK_SCORE_INTRA6.282600-
DOCK_SCORE_INTRA1.224710-
DOCK_SCORE_INTRA16.586500-
DOCK_SCORE_INTRA0.293116-
DOCK_SCORE_INTRA_KCAL0.238489-
DOCK_SCORE_INTRA_KCAL0.792498-
DOCK_SCORE_INTRA_KCAL0.018440-
DOCK_SCORE_INTRA_KCAL1.500574-
DOCK_SCORE_INTRA_KCAL0.292517-
DOCK_SCORE_INTRA_KCAL3.961619-
DOCK_SCORE_INTRA_KCAL0.070010-
DOCK_SCORE_INTRA_NORM0.036982-
DOCK_SCORE_INTRA_NORM0.122890-
DOCK_SCORE_INTRA_NORM0.002859-
DOCK_SCORE_INTRA_NORM0.232689-
DOCK_SCORE_INTRA_NORM0.045360-
DOCK_SCORE_INTRA_NORM0.614317-
DOCK_SCORE_INTRA_NORM0.010856-
DOCK_SCORE_KCAL-6.075908-
DOCK_SCORE_KCAL-6.521141-
DOCK_SCORE_KCAL-8.081211-
DOCK_SCORE_KCAL-4.452209-
DOCK_SCORE_KCAL-6.506547-
DOCK_SCORE_KCAL-1.031337-
DOCK_SCORE_KCAL-7.572971-
DOCK_SCORE_NORM-0.942170-
DOCK_SCORE_NORM-1.011210-
DOCK_SCORE_NORM-1.253130-
DOCK_SCORE_NORM-0.690390-
DOCK_SCORE_NORM-1.008950-
DOCK_SCORE_NORM-0.159926-
DOCK_SCORE_NORM-1.174320-
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_FILET02_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET05_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET08_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_FILET18_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET19_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC18H13BrN8-
DOCK_SOURCE_FORMULAC18H13BrN8-
DOCK_SOURCE_FORMULAC18H13BrN8-
DOCK_SOURCE_FORMULAC18H13BrN8-
DOCK_SOURCE_FORMULAC18H13BrN8-
DOCK_SOURCE_FORMULAC18H13BrN8-
DOCK_SOURCE_FORMULAC18H13BrN8-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
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_ATOMS27.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_LOGP3.766900-
DOCK_SOURCE_LOGP3.766900-
DOCK_SOURCE_LOGP3.766900-
DOCK_SOURCE_LOGP3.766900-
DOCK_SOURCE_LOGP3.766900-
DOCK_SOURCE_LOGP3.766900-
DOCK_SOURCE_LOGP3.766900-
DOCK_SOURCE_MW421.262000-
DOCK_SOURCE_MW421.262000-
DOCK_SOURCE_MW421.262000-
DOCK_SOURCE_MW421.262000-
DOCK_SOURCE_MW421.262000-
DOCK_SOURCE_MW421.262000-
DOCK_SOURCE_MW421.262000-
DOCK_SOURCE_NAMEOHD_MAC_45-
DOCK_SOURCE_NAMEOHD_MAC_45-
DOCK_SOURCE_NAMEOHD_MAC_45-
DOCK_SOURCE_NAMEOHD_MAC_45-
DOCK_SOURCE_NAMEOHD_MAC_45-
DOCK_SOURCE_NAMEOHD_MAC_45-
DOCK_SOURCE_NAMEOHD_MAC_45-
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_TPSA100.870000-
DOCK_SOURCE_TPSA100.870000-
DOCK_SOURCE_TPSA100.870000-
DOCK_SOURCE_TPSA100.870000-
DOCK_SOURCE_TPSA100.870000-
DOCK_SOURCE_TPSA100.870000-
DOCK_SOURCE_TPSA100.870000-
DOCK_STRAIN_DELTA22.481885-
DOCK_STRAIN_DELTA28.284702-
DOCK_STRAIN_DELTA16.577200-
DOCK_STRAIN_DELTA33.404652-
DOCK_STRAIN_DELTA21.085656-
DOCK_STRAIN_DELTA39.689318-
DOCK_STRAIN_DELTA10.789576-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_TARGETT02-
DOCK_TARGETT05-
DOCK_TARGETT08-
DOCK_TARGETT11-
DOCK_TARGETT13-
DOCK_TARGETT18-
DOCK_TARGETT19-
EXACT_MASS420.04465451600015Da
FORMULAC18H13BrN8-
HBA8-
HBD2-
LOGP3.7669000000000024-
MOL_WEIGHT421.2620000000001g/mol
QED_SCORE0.3737866486501826-
ROTATABLE_BONDS5-
TPSA100.87A^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
T08 T08 selection_import_t08 1
native pose available
 1.0778506860503674 -33.8344 11 0.58 - Best pose
T19 T19 selection_import_t19 1
native pose available
 1.0795806031237944 -31.7065 6 0.22 - Best pose
T05 T05 selection_import_t05 1
native pose available
 1.8111963799935638 -27.3027 11 0.65 - Best pose
T02 T02 selection_import_t02 1
native pose available
 2.1350102070734547 -25.4386 16 0.76 - Best pose
T18 T18 selection_import_t18 1
native pose available
 2.949228171097532 -4.318 9 0.69 - Best pose
T11 T11 selection_import_t11 1
native pose available
 3.1399190766472636 -18.6405 13 0.72 - Best pose
T13 T13 selection_import_t13 1
native pose available
 3.8852823769562472 -27.2416 16 0.84 - Best 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
354 1.0778506860503674 -1.25598 -33.8344 7 16 11 0.58 0.33 0.40 0.40 - no geometry warning; 13 clashes; 5 protein contact clashes; 1 severe 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
310 1.0795806031237944 -1.18517 -31.7065 7 18 6 0.22 0.08 0.20 0.25 - no geometry warning; 13 clashes; 5 protein contact clashes 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
310 1.8111963799935638 -1.1341 -27.3027 11 13 11 0.65 0.29 0.33 0.40 - no geometry warning; 15 clashes; 8 protein contact clashes; 5 cofactor-context clashes; moderate strain Δ 28.3 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
425 2.1350102070734547 -0.979152 -25.4386 6 17 16 0.76 0.00 0.00 0.00 - no geometry warning; 14 clashes; 1 protein clash; moderate strain Δ 22.5 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
376 2.949228171097532 -0.774243 -4.318 4 14 9 0.69 - - - - no geometry warning; 14 clashes; 1 protein clash; high normalized intra; high strain Δ 39.7 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
350 3.1399190766472636 -0.923079 -18.6405 5 18 13 0.72 0.20 0.20 0.25 - no geometry warning; 16 clashes; 1 protein clash; high strain Δ 33.4 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
335 3.8852823769562472 -1.05431 -27.2416 10 21 16 0.84 0.56 0.57 0.57 - no geometry warning; 14 clashes; 2 protein clashes; moderate strain Δ 21.1 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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