FAIRMol

KB_HAT_116

ID 246

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

SMILES: O=C1NCc2cccc(Nc3nc(N[C@H]4CC[C@H](O)CC4)ncc3Br)c21

Formula: C18H20BrN5O2 | MW: 418.29500000000024

LogP: 2.9415000000000004 | TPSA: 99.17

HBA/HBD: 6/4 | RotB: 4

InChIKey: FXBMSOUCVOGAEP-HAQNSBGRSA-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 Hinge binder (C=O-NH) Hinge binder (NH-C=O) H-bond acceptor N ×2 H-bond acceptor O H-bond donor ×4 Gatekeeper aromatic Ionizable base ×2 Metal chelator

Functional group

Carbonyl Amide Secondary amine ×3 Alcohol Lactam Bromine

Ring system

Benzene Pyrimidine Cyclohexane

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.105230-
DOCK_BASE_INTER_RANK-1.009180-
DOCK_BASE_INTER_RANK-0.929136-
DOCK_BASE_INTER_RANK-1.012960-
DOCK_BASE_INTER_RANK-0.937072-
DOCK_BASE_INTER_RANK-1.057660-
DOCK_BASE_INTER_RANK-0.884830-
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_COUNT9.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_EXPERIMENTT01-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT06-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT10-
DOCK_EXPERIMENTT13-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID10-
DOCK_EXPERIMENT_ID13-
DOCK_EXPERIMENT_ID18-
DOCK_FINAL_RANK1.670864-
DOCK_FINAL_RANK0.733176-
DOCK_FINAL_RANK2.517378-
DOCK_FINAL_RANK1.619480-
DOCK_FINAL_RANK3.148867-
DOCK_FINAL_RANK2.713581-
DOCK_FINAL_RANK3.416100-
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:ALA1111-
DOCK_IFP::A:ALA341-
DOCK_IFP::A:ALA671-
DOCK_IFP::A:ARG1001-
DOCK_IFP::A:ARG1161-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG1541-
DOCK_IFP::A:ARG2771-
DOCK_IFP::A:ARG591-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:ASP3321-
DOCK_IFP::A:ASP541-
DOCK_IFP::A:ASP881-
DOCK_IFP::A:CYS521-
DOCK_IFP::A:CYS721-
DOCK_IFP::A:GLN561-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU2741-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLY131-
DOCK_IFP::A:GLY1991-
DOCK_IFP::A:GLY211-
DOCK_IFP::A:GLY211-
DOCK_IFP::A:GLY2361-
DOCK_IFP::A:GLY2371-
DOCK_IFP::A:GLY2761-
DOCK_IFP::A:GLY491-
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:HIS1971-
DOCK_IFP::A:HIS3331-
DOCK_IFP::A:ILE1061-
DOCK_IFP::A:ILE1601-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:ILE471-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU901-
DOCK_IFP::A:LEU971-
DOCK_IFP::A:LYS691-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET551-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE1351-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE581-
DOCK_IFP::A:PHE941-
DOCK_IFP::A:PRO1131-
DOCK_IFP::A:PRO2751-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:PRO911-
DOCK_IFP::A:SER1091-
DOCK_IFP::A:SER141-
DOCK_IFP::A:SER2001-
DOCK_IFP::A:SER601-
DOCK_IFP::A:SER601-
DOCK_IFP::A:THR1371-
DOCK_IFP::A:THR1371-
DOCK_IFP::A:THR1841-
DOCK_IFP::A:THR3351-
DOCK_IFP::A:THR571-
DOCK_IFP::A:THR571-
DOCK_IFP::A:THR741-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1661-
DOCK_IFP::A:TYR3311-
DOCK_IFP::A:TYR341-
DOCK_IFP::A:TYR341-
DOCK_IFP::A:TYR3891-
DOCK_IFP::A:TYR491-
DOCK_IFP::A:TYR571-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL321-
DOCK_IFP::A:VAL331-
DOCK_IFP::A:VAL531-
DOCK_IFP::A:VAL91-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ARG481-
DOCK_IFP::B:ASP521-
DOCK_IFP::B:GLU431-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:LEU941-
DOCK_IFP::B:MET531-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PRO501-
DOCK_IFP::B:PRO881-
DOCK_IFP::B:SER441-
DOCK_IFP::B:SER861-
DOCK_IFP::B:THR831-
DOCK_IFP::B:TRP471-
DOCK_IFP::B:VAL1561-
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_MAX_CLASH_OVERLAP0.681222-
DOCK_MAX_CLASH_OVERLAP0.681297-
DOCK_MAX_CLASH_OVERLAP0.681311-
DOCK_MAX_CLASH_OVERLAP0.681313-
DOCK_MAX_CLASH_OVERLAP0.681282-
DOCK_MAX_CLASH_OVERLAP0.681240-
DOCK_MAX_CLASH_OVERLAP0.681288-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK1.623147-
DOCK_PRE_RANK0.679148-
DOCK_PRE_RANK2.492023-
DOCK_PRE_RANK1.572156-
DOCK_PRE_RANK3.085810-
DOCK_PRE_RANK2.685949-
DOCK_PRE_RANK3.397559-
DOCK_PRIMARY_POSE_ID132-
DOCK_PRIMARY_POSE_ID800-
DOCK_PRIMARY_POSE_ID3486-
DOCK_PRIMARY_POSE_ID5508-
DOCK_PRIMARY_POSE_ID6151-
DOCK_PRIMARY_POSE_ID8202-
DOCK_PRIMARY_POSE_ID11624-
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_t10-
DOCK_REPORT_IDselection_import_t13-
DOCK_REPORT_IDselection_import_t18-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ASP22;A:GLU31;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:NAP201;A:PHE32;A:PHE35;A:PRO62;A:SER60;A:THR137;A:THR57;A:TYR122;A:TYR34;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ASP22;A:GLU31;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:NAP201;A:PHE135;A:PHE32;A:PHE35;A:PRO62;A:SER60;A:THR137;A:THR57;A:TYR122;A:TYR34;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ALA34;A:ARG100;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:THR184;A:TYR166;A:TYR57;A:VAL32;A:VAL33-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:ARG48;B:ASP52;B:GLU43;B:ILE45;B:LEU94;B:MET53;B:PHE56;B:PRO50;B:PRO88;B:SER44;B:SER86;B:THR83;B:TRP47;B:VAL156;B:VAL49;B:VAL87-
DOCK_RESIDUE_CONTACTSA:ARG116;A:ARG140;A:ARG144;A:ASN106;A:CYS72;A:GLY73;A:GLY75;A:GLY77;A:HIS105;A:HIS14;A:HIS141;A:THR74;A:TYR49-
DOCK_RESIDUE_CONTACTSA:ALA111;A:ALA67;A:ARG154;A:ARG277;A:ASP332;A:ASP88;A:GLU274;A:GLY199;A:GLY236;A:GLY237;A:GLY276;A:HIS197;A:HIS333;A:LYS69;A:PRO113;A:PRO275;A:SER200;A:TYR331;A:TYR389-
DOCK_RESIDUE_CONTACTSA:CYS52;A:GLU18;A:GLY13;A:GLY49;A:ILE106;A:ILE339;A:LEU17;A:MET113;A:SER109;A:SER14;A:THR335;A:TRP21;A:TYR110;A:VAL53-
DOCK_SCAFFOLDO=C1NCc2cccc(Nc3ccnc(NC4CCCCC4)n3)c21-
DOCK_SCAFFOLDO=C1NCc2cccc(Nc3ccnc(NC4CCCCC4)n3)c21-
DOCK_SCAFFOLDO=C1NCc2cccc(Nc3ccnc(NC4CCCCC4)n3)c21-
DOCK_SCAFFOLDO=C1NCc2cccc(Nc3ccnc(NC4CCCCC4)n3)c21-
DOCK_SCAFFOLDO=C1NCc2cccc(Nc3ccnc(NC4CCCCC4)n3)c21-
DOCK_SCAFFOLDO=C1NCc2cccc(Nc3ccnc(NC4CCCCC4)n3)c21-
DOCK_SCAFFOLDO=C1NCc2cccc(Nc3ccnc(NC4CCCCC4)n3)c21-
DOCK_SCORE-25.480200-
DOCK_SCORE-22.718300-
DOCK_SCORE-21.577300-
DOCK_SCORE-22.401400-
DOCK_SCORE-19.868100-
DOCK_SCORE-30.187900-
DOCK_SCORE-23.485000-
DOCK_SCORE_INTER-28.735900-
DOCK_SCORE_INTER-26.238700-
DOCK_SCORE_INTER-24.157500-
DOCK_SCORE_INTER-26.336900-
DOCK_SCORE_INTER-24.363900-
DOCK_SCORE_INTER-27.499100-
DOCK_SCORE_INTER-23.005600-
DOCK_SCORE_INTER_KCAL-6.863455-
DOCK_SCORE_INTER_KCAL-6.267009-
DOCK_SCORE_INTER_KCAL-5.769922-
DOCK_SCORE_INTER_KCAL-6.290463-
DOCK_SCORE_INTER_KCAL-5.819220-
DOCK_SCORE_INTER_KCAL-6.568050-
DOCK_SCORE_INTER_KCAL-5.494796-
DOCK_SCORE_INTER_NORM-1.105230-
DOCK_SCORE_INTER_NORM-1.009180-
DOCK_SCORE_INTER_NORM-0.929136-
DOCK_SCORE_INTER_NORM-1.012960-
DOCK_SCORE_INTER_NORM-0.937072-
DOCK_SCORE_INTER_NORM-1.057660-
DOCK_SCORE_INTER_NORM-0.884830-
DOCK_SCORE_INTRA3.255770-
DOCK_SCORE_INTRA3.520370-
DOCK_SCORE_INTRA2.576110-
DOCK_SCORE_INTRA3.935480-
DOCK_SCORE_INTRA4.495800-
DOCK_SCORE_INTRA-2.688860-
DOCK_SCORE_INTRA-0.479407-
DOCK_SCORE_INTRA_KCAL0.777628-
DOCK_SCORE_INTRA_KCAL0.840826-
DOCK_SCORE_INTRA_KCAL0.615294-
DOCK_SCORE_INTRA_KCAL0.939974-
DOCK_SCORE_INTRA_KCAL1.073804-
DOCK_SCORE_INTRA_KCAL-0.642223-
DOCK_SCORE_INTRA_KCAL-0.114504-
DOCK_SCORE_INTRA_NORM0.125222-
DOCK_SCORE_INTRA_NORM0.135399-
DOCK_SCORE_INTRA_NORM0.099081-
DOCK_SCORE_INTRA_NORM0.151365-
DOCK_SCORE_INTRA_NORM0.172915-
DOCK_SCORE_INTRA_NORM-0.103418-
DOCK_SCORE_INTRA_NORM-0.018439-
DOCK_SCORE_KCAL-6.085844-
DOCK_SCORE_KCAL-5.426175-
DOCK_SCORE_KCAL-5.153652-
DOCK_SCORE_KCAL-5.350485-
DOCK_SCORE_KCAL-4.745416-
DOCK_SCORE_KCAL-7.210259-
DOCK_SCORE_KCAL-5.609298-
DOCK_SCORE_NORM-0.980006-
DOCK_SCORE_NORM-0.873781-
DOCK_SCORE_NORM-0.829895-
DOCK_SCORE_NORM-0.861594-
DOCK_SCORE_NORM-0.764157-
DOCK_SCORE_NORM-1.161070-
DOCK_SCORE_NORM-0.903269-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.004167-
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_NORM0.000160-
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_FILET06_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET09_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET10_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_FORMULAC18H20BrN5O2-
DOCK_SOURCE_FORMULAC18H20BrN5O2-
DOCK_SOURCE_FORMULAC18H20BrN5O2-
DOCK_SOURCE_FORMULAC18H20BrN5O2-
DOCK_SOURCE_FORMULAC18H20BrN5O2-
DOCK_SOURCE_FORMULAC18H20BrN5O2-
DOCK_SOURCE_FORMULAC18H20BrN5O2-
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_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_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_LOGP2.941500-
DOCK_SOURCE_LOGP2.941500-
DOCK_SOURCE_LOGP2.941500-
DOCK_SOURCE_LOGP2.941500-
DOCK_SOURCE_LOGP2.941500-
DOCK_SOURCE_LOGP2.941500-
DOCK_SOURCE_LOGP2.941500-
DOCK_SOURCE_MW418.295000-
DOCK_SOURCE_MW418.295000-
DOCK_SOURCE_MW418.295000-
DOCK_SOURCE_MW418.295000-
DOCK_SOURCE_MW418.295000-
DOCK_SOURCE_MW418.295000-
DOCK_SOURCE_MW418.295000-
DOCK_SOURCE_NAMEKB_HAT_116-
DOCK_SOURCE_NAMEKB_HAT_116-
DOCK_SOURCE_NAMEKB_HAT_116-
DOCK_SOURCE_NAMEKB_HAT_116-
DOCK_SOURCE_NAMEKB_HAT_116-
DOCK_SOURCE_NAMEKB_HAT_116-
DOCK_SOURCE_NAMEKB_HAT_116-
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_TPSA99.170000-
DOCK_SOURCE_TPSA99.170000-
DOCK_SOURCE_TPSA99.170000-
DOCK_SOURCE_TPSA99.170000-
DOCK_SOURCE_TPSA99.170000-
DOCK_SOURCE_TPSA99.170000-
DOCK_SOURCE_TPSA99.170000-
DOCK_STRAIN_DELTA33.640575-
DOCK_STRAIN_DELTA36.711895-
DOCK_STRAIN_DELTA20.288335-
DOCK_STRAIN_DELTA33.442842-
DOCK_STRAIN_DELTA40.828089-
DOCK_STRAIN_DELTA21.934009-
DOCK_STRAIN_DELTA14.604795-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT01-
DOCK_TARGETT02-
DOCK_TARGETT06-
DOCK_TARGETT09-
DOCK_TARGETT10-
DOCK_TARGETT13-
DOCK_TARGETT18-
EXACT_MASS417.08003698Da
FORMULAC18H20BrN5O2-
HBA6-
HBD4-
LOGP2.9415000000000004-
MOL_WEIGHT418.29500000000024g/mol
QED_SCORE0.6096474956235718-
ROTATABLE_BONDS4-
TPSA99.17A^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
T02 T02 selection_import_t02 1
native pose available
 0.7331757568702115 -22.7183 17 0.81 - Best pose
T09 T09 selection_import_t09 1
native pose available
 1.6194798251944498 -22.4014 12 0.57 - Best pose
T01 T01 selection_import_t01 1
native pose available
 1.670863830830317 -25.4802 17 0.81 - Best pose
T06 T06 selection_import_t06 1
native pose available
 2.517378187875639 -21.5773 16 0.76 - Best pose
T13 T13 selection_import_t13 1
native pose available
 2.713581071151221 -30.1879 16 0.84 - Best pose
T10 T10 selection_import_t10 1
native pose available
 3.148867339265658 -19.8681 13 0.76 - Best pose
T18 T18 selection_import_t18 1
native pose available
 3.4160997226914005 -23.485 9 0.69 - Best 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
122 0.7331757568702115 -1.00918 -22.7183 7 19 17 0.81 0.00 0.00 0.00 - no geometry warning; 9 clashes; 4 protein contact clashes; 3 cofactor-context clashes; high strain Δ 36.7 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
90 1.6194798251944498 -1.01296 -22.4014 6 18 12 0.57 0.00 0.00 0.00 - no geometry warning; 9 clashes; 1 protein clash; 1 cofactor-context clash; high strain Δ 33.4 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
132 1.670863830830317 -1.10523 -25.4802 7 18 17 0.81 0.00 0.00 0.00 - no geometry warning; 10 clashes; 1 protein clash; 1 severe cofactor-context clash; high strain Δ 33.6 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
100 2.517378187875639 -0.929136 -21.5773 1 19 16 0.76 0.20 0.25 0.25 - no geometry warning; 12 clashes; 1 protein clash; moderate strain Δ 20.3 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
72 2.713581071151221 -1.05766 -30.1879 9 19 16 0.84 0.44 0.43 0.43 - no geometry warning; 10 clashes; 1 protein clash; moderate strain Δ 21.9 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
55 3.148867339265658 -0.937072 -19.8681 12 13 13 0.76 0.54 0.55 0.64 - no geometry warning; 10 clashes; 1 protein clash; high strain Δ 40.8 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
103 3.4160997226914005 -0.88483 -23.485 5 14 9 0.69 - - - - no geometry warning; 11 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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