FAIRMol

KB_Leish_33

ID 387

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

SMILES: N#Cc1cccc(Nc2nccc(N3CCC(NS(=O)(=O)c4cccc(C#N)c4)CC3)n2)c1

Formula: C23H21N7O2S | MW: 459.53500000000025

LogP: 2.9108600000000004 | TPSA: 134.8

HBA/HBD: 8/2 | RotB: 6

InChIKey: CFQULAINMGZGLD-UHFFFAOYSA-N

Recognized patterns

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

Bio motif

ATP mimic pyrimidine Sulfonamide bioisostere H-bond acceptor N ×5 H-bond acceptor O ×2 H-bond donor ×2 Gatekeeper aromatic ×2 Ionizable base P-gp efflux flag

Functional group

Secondary amine Nitrile ×2 Tertiary amine Sulfonamide

Ring system

Benzene ×2 Pyrimidine Pipecolinyl ring

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.846275-
DOCK_BASE_INTER_RANK-0.993841-
DOCK_BASE_INTER_RANK-0.858335-
DOCK_BASE_INTER_RANK-0.788301-
DOCK_BASE_INTER_RANK-0.837547-
DOCK_BASE_INTER_RANK-0.703753-
DOCK_BASE_INTER_RANK-0.584234-
DOCK_BASE_INTER_RANK-0.858805-
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_COUNT11.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT8.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_EXPERIMENTT01-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT05-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENTT17-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID5-
DOCK_EXPERIMENT_ID15-
DOCK_EXPERIMENT_ID17-
DOCK_EXPERIMENT_ID18-
DOCK_EXPERIMENT_ID20-
DOCK_EXPERIMENT_ID21-
DOCK_FINAL_RANK2.273298-
DOCK_FINAL_RANK2.946946-
DOCK_FINAL_RANK0.983914-
DOCK_FINAL_RANK3.925278-
DOCK_FINAL_RANK3.640560-
DOCK_FINAL_RANK3.152946-
DOCK_FINAL_RANK4.094128-
DOCK_FINAL_RANK4.175623-
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:ALA101-
DOCK_IFP::A:ALA2841-
DOCK_IFP::A:ARG1371-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1411-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG2871-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASN4021-
DOCK_IFP::A:ASP1161-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:CYS521-
DOCK_IFP::A:GLU1361-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLY1121-
DOCK_IFP::A:GLY131-
DOCK_IFP::A:GLY1951-
DOCK_IFP::A:GLY1971-
DOCK_IFP::A:GLY211-
DOCK_IFP::A:GLY211-
DOCK_IFP::A:GLY2251-
DOCK_IFP::A:GLY2291-
DOCK_IFP::A:GLY2861-
DOCK_IFP::A:GLY3761-
DOCK_IFP::A:GLY491-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:HIS1381-
DOCK_IFP::A:HIS2411-
DOCK_IFP::A:HIS4611-
DOCK_IFP::A:ILE1991-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:ILE3781-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU3321-
DOCK_IFP::A:LEU3341-
DOCK_IFP::A:LEU3771-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:LYS161-
DOCK_IFP::A:LYS4071-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET2331-
DOCK_IFP::A:MET3331-
DOCK_IFP::A:MET981-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
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:PHE3961-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:PRO4621-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:SER1091-
DOCK_IFP::A:SER1111-
DOCK_IFP::A:SER1121-
DOCK_IFP::A:SER141-
DOCK_IFP::A:SER2001-
DOCK_IFP::A:SER3641-
DOCK_IFP::A:SER601-
DOCK_IFP::A:SER601-
DOCK_IFP::A:THR3351-
DOCK_IFP::A:THR3741-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:THR571-
DOCK_IFP::A:THR571-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR941-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL2301-
DOCK_IFP::A:VAL3811-
DOCK_IFP::A:VAL531-
DOCK_IFP::A:VAL91-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ALA2091-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:ARG1131-
DOCK_IFP::B:ARG741-
DOCK_IFP::B:ASN2451-
DOCK_IFP::B:ASP101-
DOCK_IFP::B:ASP711-
DOCK_IFP::B:CYS691-
DOCK_IFP::B:GLY2141-
DOCK_IFP::B:GLY2151-
DOCK_IFP::B:GLY701-
DOCK_IFP::B:GLY741-
DOCK_IFP::B:HIS111-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:LYS891-
DOCK_IFP::B:MET701-
DOCK_IFP::B:PRO121-
DOCK_IFP::B:PRO2121-
DOCK_IFP::B:PRO2131-
DOCK_IFP::B:SER431-
DOCK_IFP::B:SER711-
DOCK_IFP::B:TYR461-
DOCK_IFP::B:VAL441-
DOCK_IFP::B:VAL881-
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_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.684992-
DOCK_MAX_CLASH_OVERLAP0.684888-
DOCK_MAX_CLASH_OVERLAP0.684858-
DOCK_MAX_CLASH_OVERLAP0.684899-
DOCK_MAX_CLASH_OVERLAP0.684888-
DOCK_MAX_CLASH_OVERLAP0.684920-
DOCK_MAX_CLASH_OVERLAP0.684947-
DOCK_MAX_CLASH_OVERLAP0.684946-
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_RANK2.202914-
DOCK_PRE_RANK2.903504-
DOCK_PRE_RANK0.942559-
DOCK_PRE_RANK3.866016-
DOCK_PRE_RANK3.578078-
DOCK_PRE_RANK3.096247-
DOCK_PRE_RANK4.065445-
DOCK_PRE_RANK4.102344-
DOCK_PRIMARY_POSE_ID151-
DOCK_PRIMARY_POSE_ID820-
DOCK_PRIMARY_POSE_ID2804-
DOCK_PRIMARY_POSE_ID9601-
DOCK_PRIMARY_POSE_ID10971-
DOCK_PRIMARY_POSE_ID11643-
DOCK_PRIMARY_POSE_ID13024-
DOCK_PRIMARY_POSE_ID13655-
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_t02-
DOCK_REPORT_IDselection_import_t05-
DOCK_REPORT_IDselection_import_t15-
DOCK_REPORT_IDselection_import_t17-
DOCK_REPORT_IDselection_import_t18-
DOCK_REPORT_IDselection_import_t20-
DOCK_REPORT_IDselection_import_t21-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ASP22;A:GLU31;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO62;A:SER60;A:THR57;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ASP22;A:GLU31;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO62;A:SER60;A:THR57;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ARG17;A:GLY225;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:LYS16;A:MET233;A:NDP302;A:PHE113;A:SER111;A:SER112;A:TYR194;A:VAL230;D:ARG287-
DOCK_RESIDUE_CONTACTSB:ALA209;B:ALA90;B:ARG74;B:ASN245;B:ASP71;B:GLY214;B:GLY215;B:LYS211;B:LYS89;B:MET70;B:PRO212;B:PRO213;B:VAL88-
DOCK_RESIDUE_CONTACTSA:ALA284;A:ARG287;A:GLY195;A:GLY197;A:GLY229;A:GLY286;A:GLY376;A:ILE199;A:ILE378;A:LEU332;A:LEU334;A:LEU377;A:MET333;A:PHE198;A:PHE230;A:SER200;A:SER364;A:THR374;A:VAL381-
DOCK_RESIDUE_CONTACTSA:ASP116;A:CYS52;A:GLU18;A:GLY112;A:GLY13;A:GLY49;A:ILE339;A:LEU17;A:MET113;A:SER109;A:SER14;A:THR335;A:TRP21;A:TYR110;A:VAL53-
DOCK_RESIDUE_CONTACTSA:ASN402;A:HIS461;A:LEU399;A:LYS407;A:PHE396;A:PRO398;A:PRO462;A:THR397-
DOCK_RESIDUE_CONTACTSA:ARG137;A:ARG140;A:ARG141;A:ASN103;A:GLU136;A:HIS102;A:HIS138;A:MET98;A:TYR94;B:ARG113;B:ASP10;B:CYS69;B:GLY70;B:GLY74;B:HIS11;B:PRO12;B:SER43;B:SER71;B:TYR46;B:VAL44-
DOCK_SCAFFOLDO=S(=O)(NC1CCN(c2ccnc(Nc3ccccc3)n2)CC1)c1ccccc1-
DOCK_SCAFFOLDO=S(=O)(NC1CCN(c2ccnc(Nc3ccccc3)n2)CC1)c1ccccc1-
DOCK_SCAFFOLDO=S(=O)(NC1CCN(c2ccnc(Nc3ccccc3)n2)CC1)c1ccccc1-
DOCK_SCAFFOLDO=S(=O)(NC1CCN(c2ccnc(Nc3ccccc3)n2)CC1)c1ccccc1-
DOCK_SCAFFOLDO=S(=O)(NC1CCN(c2ccnc(Nc3ccccc3)n2)CC1)c1ccccc1-
DOCK_SCAFFOLDO=S(=O)(NC1CCN(c2ccnc(Nc3ccccc3)n2)CC1)c1ccccc1-
DOCK_SCAFFOLDO=S(=O)(NC1CCN(c2ccnc(Nc3ccccc3)n2)CC1)c1ccccc1-
DOCK_SCAFFOLDO=S(=O)(NC1CCN(c2ccnc(Nc3ccccc3)n2)CC1)c1ccccc1-
DOCK_SCORE-25.199500-
DOCK_SCORE-28.391600-
DOCK_SCORE-27.646400-
DOCK_SCORE-27.096600-
DOCK_SCORE-23.829600-
DOCK_SCORE-17.450900-
DOCK_SCORE-18.720700-
DOCK_SCORE-25.770900-
DOCK_SCORE_INTER-27.927100-
DOCK_SCORE_INTER-32.796800-
DOCK_SCORE_INTER-28.325100-
DOCK_SCORE_INTER-26.013900-
DOCK_SCORE_INTER-27.639100-
DOCK_SCORE_INTER-23.223800-
DOCK_SCORE_INTER-19.279700-
DOCK_SCORE_INTER-28.340600-
DOCK_SCORE_INTER_KCAL-6.670276-
DOCK_SCORE_INTER_KCAL-7.833384-
DOCK_SCORE_INTER_KCAL-6.765337-
DOCK_SCORE_INTER_KCAL-6.213316-
DOCK_SCORE_INTER_KCAL-6.601488-
DOCK_SCORE_INTER_KCAL-5.546912-
DOCK_SCORE_INTER_KCAL-4.604879-
DOCK_SCORE_INTER_KCAL-6.769039-
DOCK_SCORE_INTER_NORM-0.846275-
DOCK_SCORE_INTER_NORM-0.993841-
DOCK_SCORE_INTER_NORM-0.858335-
DOCK_SCORE_INTER_NORM-0.788301-
DOCK_SCORE_INTER_NORM-0.837547-
DOCK_SCORE_INTER_NORM-0.703753-
DOCK_SCORE_INTER_NORM-0.584234-
DOCK_SCORE_INTER_NORM-0.858805-
DOCK_SCORE_INTRA2.727530-
DOCK_SCORE_INTRA4.405120-
DOCK_SCORE_INTRA0.678630-
DOCK_SCORE_INTRA-1.082710-
DOCK_SCORE_INTRA3.530310-
DOCK_SCORE_INTRA5.772950-
DOCK_SCORE_INTRA0.559080-
DOCK_SCORE_INTRA2.569640-
DOCK_SCORE_INTRA_KCAL0.651460-
DOCK_SCORE_INTRA_KCAL1.052145-
DOCK_SCORE_INTRA_KCAL0.162088-
DOCK_SCORE_INTRA_KCAL-0.258601-
DOCK_SCORE_INTRA_KCAL0.843200-
DOCK_SCORE_INTRA_KCAL1.378846-
DOCK_SCORE_INTRA_KCAL0.133534-
DOCK_SCORE_INTRA_KCAL0.613748-
DOCK_SCORE_INTRA_NORM0.082652-
DOCK_SCORE_INTRA_NORM0.133488-
DOCK_SCORE_INTRA_NORM0.020564-
DOCK_SCORE_INTRA_NORM-0.032809-
DOCK_SCORE_INTRA_NORM0.106979-
DOCK_SCORE_INTRA_NORM0.174938-
DOCK_SCORE_INTRA_NORM0.016942-
DOCK_SCORE_INTRA_NORM0.077868-
DOCK_SCORE_KCAL-6.018800-
DOCK_SCORE_KCAL-6.781220-
DOCK_SCORE_KCAL-6.603232-
DOCK_SCORE_KCAL-6.471915-
DOCK_SCORE_KCAL-5.691605-
DOCK_SCORE_KCAL-4.168078-
DOCK_SCORE_KCAL-4.471364-
DOCK_SCORE_KCAL-6.155276-
DOCK_SCORE_NORM-0.763623-
DOCK_SCORE_NORM-0.860353-
DOCK_SCORE_NORM-0.837771-
DOCK_SCORE_NORM-0.821110-
DOCK_SCORE_NORM-0.722108-
DOCK_SCORE_NORM-0.528815-
DOCK_SCORE_NORM-0.567292-
DOCK_SCORE_NORM-0.780937-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.279196-
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_NORM0.008460-
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_FILET02_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET05_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET15_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_FILET20_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET21_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC23H21N7O2S-
DOCK_SOURCE_FORMULAC23H21N7O2S-
DOCK_SOURCE_FORMULAC23H21N7O2S-
DOCK_SOURCE_FORMULAC23H21N7O2S-
DOCK_SOURCE_FORMULAC23H21N7O2S-
DOCK_SOURCE_FORMULAC23H21N7O2S-
DOCK_SOURCE_FORMULAC23H21N7O2S-
DOCK_SOURCE_FORMULAC23H21N7O2S-
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_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_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_LOGP2.910860-
DOCK_SOURCE_LOGP2.910860-
DOCK_SOURCE_LOGP2.910860-
DOCK_SOURCE_LOGP2.910860-
DOCK_SOURCE_LOGP2.910860-
DOCK_SOURCE_LOGP2.910860-
DOCK_SOURCE_LOGP2.910860-
DOCK_SOURCE_LOGP2.910860-
DOCK_SOURCE_MW459.535000-
DOCK_SOURCE_MW459.535000-
DOCK_SOURCE_MW459.535000-
DOCK_SOURCE_MW459.535000-
DOCK_SOURCE_MW459.535000-
DOCK_SOURCE_MW459.535000-
DOCK_SOURCE_MW459.535000-
DOCK_SOURCE_MW459.535000-
DOCK_SOURCE_NAMEKB_Leish_33-
DOCK_SOURCE_NAMEKB_Leish_33-
DOCK_SOURCE_NAMEKB_Leish_33-
DOCK_SOURCE_NAMEKB_Leish_33-
DOCK_SOURCE_NAMEKB_Leish_33-
DOCK_SOURCE_NAMEKB_Leish_33-
DOCK_SOURCE_NAMEKB_Leish_33-
DOCK_SOURCE_NAMEKB_Leish_33-
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_TPSA134.800000-
DOCK_SOURCE_TPSA134.800000-
DOCK_SOURCE_TPSA134.800000-
DOCK_SOURCE_TPSA134.800000-
DOCK_SOURCE_TPSA134.800000-
DOCK_SOURCE_TPSA134.800000-
DOCK_SOURCE_TPSA134.800000-
DOCK_SOURCE_TPSA134.800000-
DOCK_STRAIN_DELTA43.990314-
DOCK_STRAIN_DELTA31.439026-
DOCK_STRAIN_DELTA30.321228-
DOCK_STRAIN_DELTA39.131644-
DOCK_STRAIN_DELTA40.573810-
DOCK_STRAIN_DELTA37.959726-
DOCK_STRAIN_DELTA22.662124-
DOCK_STRAIN_DELTA45.205473-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_TARGETT01-
DOCK_TARGETT02-
DOCK_TARGETT05-
DOCK_TARGETT15-
DOCK_TARGETT17-
DOCK_TARGETT18-
DOCK_TARGETT20-
DOCK_TARGETT21-
EXACT_MASS459.147743912Da
FORMULAC23H21N7O2S-
HBA8-
HBD2-
LOGP2.9108600000000004-
MOL_WEIGHT459.53500000000025g/mol
QED_SCORE0.5744385782304136-
ROTATABLE_BONDS6-
TPSA134.8A^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
T05 T05 selection_import_t05 1
native pose available
 0.983913686264644 -27.6464 13 0.76 - Best pose
T01 T01 selection_import_t01 1
native pose available
 2.273298104065473 -25.1995 17 0.81 - Best pose
T02 T02 selection_import_t02 1
native pose available
 2.946945609023217 -28.3916 17 0.81 - Best pose
T18 T18 selection_import_t18 1
native pose available
 3.1529463375870637 -17.4509 10 0.77 - Best pose
T17 T17 selection_import_t17 1
native pose available
 3.6405601809908945 -23.8296 8 0.67 - Best pose
T15 T15 selection_import_t15 1
native pose available
 3.9252777073304115 -27.0966 9 0.69 - Best pose
T20 T20 selection_import_t20 1
native pose available
 4.094128194450695 -18.7207 5 0.62 - Best pose
T21 T21 selection_import_t21 1
native pose available
 4.175623452188693 -25.7709 13 0.93 - Best 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
94 0.983913686264644 -0.858335 -27.6464 6 15 13 0.76 0.29 0.33 0.40 - no geometry warning; 13 clashes; 2 protein contact clashes; 2 cofactor-context clashes; high strain Δ 30.3 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
151 2.273298104065473 -0.846275 -25.1995 3 17 17 0.81 0.20 0.20 0.20 - no geometry warning; 11 clashes; 1 protein clash; high strain Δ 44.0 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
142 2.946945609023217 -0.993841 -28.3916 2 17 17 0.81 0.20 0.20 0.20 - no geometry warning; 13 clashes; 2 protein clashes; high strain Δ 31.4 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
122 3.1529463375870637 -0.703753 -17.4509 7 15 10 0.77 - - - - no geometry warning; 12 clashes; 1 protein clash; high strain Δ 38.0 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
128 3.6405601809908945 -0.837547 -23.8296 6 19 8 0.67 0.00 0.00 0.00 - no geometry warning; 11 clashes; 2 protein clashes; high strain Δ 40.6 Open pose
T15 — T15 1 poses · report selection_import_t15
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
115 3.9252777073304115 -0.788301 -27.0966 5 13 9 0.69 - - - - no geometry warning; 13 clashes; 2 protein clashes; high strain Δ 39.1 Open pose
T20 — T20 1 poses · report selection_import_t20
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
145 4.094128194450695 -0.584234 -18.7207 5 8 5 0.62 0.00 0.00 0.00 - no geometry warning; 14 clashes; 2 protein clashes; moderate strain Δ 22.7 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
97 4.175623452188693 -0.858805 -25.7709 12 20 13 0.93 0.50 0.56 0.62 - no geometry warning; 11 clashes; 2 protein clashes; high strain Δ 45.2 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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