FAIRMol

KB_Leish_3

ID 467

DB SELECTIONThis detail page is pinned to the current database context.
Back to results Open docking pose (9)
2D structure

SMILES: COc1ccc(Cc2nc(-c3ncc4cccnc4c3O)n[nH]2)cc1OC

Formula: C19H17N5O3 | MW: 363.37700000000007

LogP: 2.7285000000000004 | TPSA: 106.04

HBA/HBD: 7/2 | RotB: 5

InChIKey: RIIRQZDHOJXXCR-UHFFFAOYSA-N

Recognized patterns

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

Bio motif

Catechol H-bond acceptor N ×5 H-bond acceptor O ×2 H-bond donor ×2 Gatekeeper aromatic

Functional group

Phenol Aryl ether ×2 Ether ×2

Ring system

Benzene Pyridine ×2 1,2,4-Triazole

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.085360-
DOCK_BASE_INTER_RANK-0.986049-
DOCK_BASE_INTER_RANK-1.105170-
DOCK_BASE_INTER_RANK-0.985948-
DOCK_BASE_INTER_RANK-0.912238-
DOCK_BASE_INTER_RANK-1.142720-
DOCK_BASE_INTER_RANK-0.935679-
DOCK_BASE_INTER_RANK-0.899281-
DOCK_BASE_INTER_RANK-0.764076-
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_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_CONTACT_COUNT9.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_EXPERIMENTT01-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT05-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT10-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID3-
DOCK_EXPERIMENT_ID5-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID10-
DOCK_EXPERIMENT_ID12-
DOCK_EXPERIMENT_ID14-
DOCK_EXPERIMENT_ID16-
DOCK_EXPERIMENT_ID18-
DOCK_FINAL_RANK2.699889-
DOCK_FINAL_RANK3.062000-
DOCK_FINAL_RANK1.056987-
DOCK_FINAL_RANK1.460169-
DOCK_FINAL_RANK3.997861-
DOCK_FINAL_RANK3.162066-
DOCK_FINAL_RANK2.597836-
DOCK_FINAL_RANK1.610426-
DOCK_FINAL_RANK1.987924-
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_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_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_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA101-
DOCK_IFP::A:ALA151-
DOCK_IFP::A:ALA2091-
DOCK_IFP::A:ALA321-
DOCK_IFP::A:ALA3341-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ARG1161-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG3371-
DOCK_IFP::A:ARG971-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASP1811-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:ASP2431-
DOCK_IFP::A:ASP3851-
DOCK_IFP::A:ASP441-
DOCK_IFP::A:CYS521-
DOCK_IFP::A:CYS721-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:GLY1171-
DOCK_IFP::A:GLY131-
DOCK_IFP::A:GLY211-
DOCK_IFP::A:GLY2141-
DOCK_IFP::A:GLY2151-
DOCK_IFP::A:GLY2251-
DOCK_IFP::A:GLY491-
DOCK_IFP::A:GLY731-
DOCK_IFP::A:GLY771-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS141-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:ILE611-
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:LEU3391-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:LYS571-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:LYS951-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET1831-
DOCK_IFP::A:MET3861-
DOCK_IFP::A:MET531-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE3831-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:SER1111-
DOCK_IFP::A:SER1121-
DOCK_IFP::A:SER141-
DOCK_IFP::A:SER461-
DOCK_IFP::A:SER601-
DOCK_IFP::A:THR2411-
DOCK_IFP::A:THR3351-
DOCK_IFP::A:THR451-
DOCK_IFP::A:THR541-
DOCK_IFP::A:THR571-
DOCK_IFP::A:THR741-
DOCK_IFP::A:THR831-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR1141-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1621-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR2101-
DOCK_IFP::A:TYR3701-
DOCK_IFP::A:TYR491-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1561-
DOCK_IFP::A:VAL2301-
DOCK_IFP::A:VAL301-
DOCK_IFP::A:VAL311-
DOCK_IFP::A:VAL3351-
DOCK_IFP::A:VAL3361-
DOCK_IFP::A:VAL531-
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:GLY771-
DOCK_IFP::B:HIS141-
DOCK_IFP::B:ILE151-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:ILE761-
DOCK_IFP::B:MET531-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:SER441-
DOCK_IFP::B:SER741-
DOCK_IFP::B:SER861-
DOCK_IFP::B:TRP471-
DOCK_IFP::B:TYR1621-
DOCK_IFP::B:TYR491-
DOCK_IFP::B:VAL301-
DOCK_IFP::B:VAL311-
DOCK_IFP::B:VAL491-
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_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.646864-
DOCK_MAX_CLASH_OVERLAP0.647375-
DOCK_MAX_CLASH_OVERLAP0.647256-
DOCK_MAX_CLASH_OVERLAP0.647338-
DOCK_MAX_CLASH_OVERLAP0.646914-
DOCK_MAX_CLASH_OVERLAP0.646847-
DOCK_MAX_CLASH_OVERLAP0.647278-
DOCK_MAX_CLASH_OVERLAP0.648592-
DOCK_MAX_CLASH_OVERLAP0.647288-
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_POSE_COUNT1-
DOCK_PRE_RANK2.671596-
DOCK_PRE_RANK2.994582-
DOCK_PRE_RANK1.007736-
DOCK_PRE_RANK1.420943-
DOCK_PRE_RANK3.975808-
DOCK_PRE_RANK3.144933-
DOCK_PRE_RANK2.579511-
DOCK_PRE_RANK1.579011-
DOCK_PRE_RANK1.963154-
DOCK_PRIMARY_POSE_ID149-
DOCK_PRIMARY_POSE_ID1485-
DOCK_PRIMARY_POSE_ID2802-
DOCK_PRIMARY_POSE_ID5522-
DOCK_PRIMARY_POSE_ID6159-
DOCK_PRIMARY_POSE_ID7540-
DOCK_PRIMARY_POSE_ID8958-
DOCK_PRIMARY_POSE_ID10260-
DOCK_PRIMARY_POSE_ID11639-
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_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t01-
DOCK_REPORT_IDselection_import_t03-
DOCK_REPORT_IDselection_import_t05-
DOCK_REPORT_IDselection_import_t09-
DOCK_REPORT_IDselection_import_t10-
DOCK_REPORT_IDselection_import_t12-
DOCK_REPORT_IDselection_import_t14-
DOCK_REPORT_IDselection_import_t16-
DOCK_REPORT_IDselection_import_t18-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ASP22;A:GLY117;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:NAP201;A:PHE35;A:PRO27;A:PRO62;A:SER60;A:THR57;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ALA32;A:ARG97;A:ILE45;A:LEU94;A:LYS57;A:LYS95;A:MET53;A:NDP301;A:PHE56;A:PHE91;A:THR54;A:THR83;A:TYR162;A:VAL156;A:VAL30;A:VAL31-
DOCK_RESIDUE_CONTACTSA:ARG17;A:ASP181;A:GLY225;A:LEU188;A:LEU226;A:LEU229;A:MET183;A:NDP302;A:PHE113;A:SER111;A:SER112;A:TYR114;A:TYR194;A:VAL230;D:ARG287-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:ARG48;B:ASP52;B:ILE45;B:MET53;B:PHE56;B:SER44;B:SER86;B:TRP47;B:TYR162;B:VAL30;B:VAL31;B:VAL49-
DOCK_RESIDUE_CONTACTSA:ALA15;A:ARG116;A:ARG140;A:ARG144;A:ASN106;A:ASP44;A:CYS72;A:GLY73;A:GLY77;A:HIS105;A:HIS14;A:HIS141;A:SER46;A:THR45;A:THR74;A:TYR49-
DOCK_RESIDUE_CONTACTSA:ARG140;A:ARG144;A:ASN106;A:HIS105;A:HIS141;B:ARG46;B:ASP13;B:CYS72;B:GLY73;B:GLY77;B:HIS14;B:ILE15;B:ILE76;B:SER74;B:TYR49-
DOCK_RESIDUE_CONTACTSA:ALA334;A:ARG337;A:ASP243;A:ASP385;A:GLU384;A:LEU339;A:MET386;A:PHE383;A:THR241;A:TYR370;A:VAL335;A:VAL336-
DOCK_RESIDUE_CONTACTSA:ALA209;A:ALA90;A:GLY214;A:GLY215;A:LYS211;A:LYS89;A:PRO212;A:PRO213;A:TYR210-
DOCK_RESIDUE_CONTACTSA:CYS52;A:GLU18;A:GLY13;A:GLY49;A:ILE339;A:LEU17;A:MET113;A:SER14;A:THR335;A:TRP21;A:TYR110;A:VAL53-
DOCK_SCAFFOLDc1ccc(Cc2nc(-c3cc4ncccc4cn3)n[nH]2)cc1-
DOCK_SCAFFOLDc1ccc(Cc2n[nH]c(-c3cc4ncccc4cn3)n2)cc1-
DOCK_SCAFFOLDc1ccc(Cc2n[nH]c(-c3cc4ncccc4cn3)n2)cc1-
DOCK_SCAFFOLDc1ccc(Cc2n[nH]c(-c3cc4ncccc4cn3)n2)cc1-
DOCK_SCAFFOLDc1ccc(Cc2nc(-c3cc4ncccc4cn3)n[nH]2)cc1-
DOCK_SCAFFOLDc1ccc(Cc2nc(-c3cc4ncccc4cn3)n[nH]2)cc1-
DOCK_SCAFFOLDc1ccc(Cc2nnc(-c3cc4ncccc4cn3)[nH]2)cc1-
DOCK_SCAFFOLDc1ccc(Cc2nc(-c3cc4ncccc4cn3)n[nH]2)cc1-
DOCK_SCAFFOLDc1ccc(Cc2nnc(-c3cc4ncccc4cn3)[nH]2)cc1-
DOCK_SCORE-29.237200-
DOCK_SCORE-19.888300-
DOCK_SCORE-24.005000-
DOCK_SCORE-23.979900-
DOCK_SCORE-24.533500-
DOCK_SCORE-35.679300-
DOCK_SCORE-26.798300-
DOCK_SCORE-27.108300-
DOCK_SCORE-22.619900-
DOCK_SCORE_INTER-29.304800-
DOCK_SCORE_INTER-26.623300-
DOCK_SCORE_INTER-29.839700-
DOCK_SCORE_INTER-26.620600-
DOCK_SCORE_INTER-24.630400-
DOCK_SCORE_INTER-30.853600-
DOCK_SCORE_INTER-25.263300-
DOCK_SCORE_INTER-24.280600-
DOCK_SCORE_INTER-20.630000-
DOCK_SCORE_INTER_KCAL-6.999334-
DOCK_SCORE_INTER_KCAL-6.358869-
DOCK_SCORE_INTER_KCAL-7.127093-
DOCK_SCORE_INTER_KCAL-6.358224-
DOCK_SCORE_INTER_KCAL-5.882873-
DOCK_SCORE_INTER_KCAL-7.369259-
DOCK_SCORE_INTER_KCAL-6.034038-
DOCK_SCORE_INTER_KCAL-5.799324-
DOCK_SCORE_INTER_KCAL-4.927393-
DOCK_SCORE_INTER_NORM-1.085360-
DOCK_SCORE_INTER_NORM-0.986049-
DOCK_SCORE_INTER_NORM-1.105170-
DOCK_SCORE_INTER_NORM-0.985948-
DOCK_SCORE_INTER_NORM-0.912238-
DOCK_SCORE_INTER_NORM-1.142720-
DOCK_SCORE_INTER_NORM-0.935679-
DOCK_SCORE_INTER_NORM-0.899281-
DOCK_SCORE_INTER_NORM-0.764076-
DOCK_SCORE_INTRA0.067579-
DOCK_SCORE_INTRA6.735050-
DOCK_SCORE_INTRA5.834700-
DOCK_SCORE_INTRA2.640690-
DOCK_SCORE_INTRA0.096926-
DOCK_SCORE_INTRA-4.825700-
DOCK_SCORE_INTRA-1.537500-
DOCK_SCORE_INTRA-2.827720-
DOCK_SCORE_INTRA-1.989900-
DOCK_SCORE_INTRA_KCAL0.016141-
DOCK_SCORE_INTRA_KCAL1.608640-
DOCK_SCORE_INTRA_KCAL1.393595-
DOCK_SCORE_INTRA_KCAL0.630718-
DOCK_SCORE_INTRA_KCAL0.023150-
DOCK_SCORE_INTRA_KCAL-1.152599-
DOCK_SCORE_INTRA_KCAL-0.367226-
DOCK_SCORE_INTRA_KCAL-0.675390-
DOCK_SCORE_INTRA_KCAL-0.475280-
DOCK_SCORE_INTRA_NORM0.002503-
DOCK_SCORE_INTRA_NORM0.249446-
DOCK_SCORE_INTRA_NORM0.216100-
DOCK_SCORE_INTRA_NORM0.097803-
DOCK_SCORE_INTRA_NORM0.003590-
DOCK_SCORE_INTRA_NORM-0.178730-
DOCK_SCORE_INTRA_NORM-0.056945-
DOCK_SCORE_INTRA_NORM-0.104730-
DOCK_SCORE_INTRA_NORM-0.073700-
DOCK_SCORE_KCAL-6.983188-
DOCK_SCORE_KCAL-4.750241-
DOCK_SCORE_KCAL-5.733498-
DOCK_SCORE_KCAL-5.727503-
DOCK_SCORE_KCAL-5.859728-
DOCK_SCORE_KCAL-8.521858-
DOCK_SCORE_KCAL-6.400667-
DOCK_SCORE_KCAL-6.474709-
DOCK_SCORE_KCAL-5.402673-
DOCK_SCORE_NORM-1.082860-
DOCK_SCORE_NORM-0.736602-
DOCK_SCORE_NORM-0.889074-
DOCK_SCORE_NORM-0.888145-
DOCK_SCORE_NORM-0.908648-
DOCK_SCORE_NORM-1.321450-
DOCK_SCORE_NORM-0.992529-
DOCK_SCORE_NORM-1.004010-
DOCK_SCORE_NORM-0.837776-
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_RESTR0.002542-
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_NORM0.000094-
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_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_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_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_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILET01_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET03_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET05_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_FILET12_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET14_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET16_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET18_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC19H17N5O3-
DOCK_SOURCE_FORMULAC19H17N5O3-
DOCK_SOURCE_FORMULAC19H17N5O3-
DOCK_SOURCE_FORMULAC19H17N5O3-
DOCK_SOURCE_FORMULAC19H17N5O3-
DOCK_SOURCE_FORMULAC19H17N5O3-
DOCK_SOURCE_FORMULAC19H17N5O3-
DOCK_SOURCE_FORMULAC19H17N5O3-
DOCK_SOURCE_FORMULAC19H17N5O3-
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_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
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_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_HEAVY_ATOMS27.000000-
DOCK_SOURCE_HEAVY_ATOMS27.000000-
DOCK_SOURCE_LOGP2.728500-
DOCK_SOURCE_LOGP2.728500-
DOCK_SOURCE_LOGP2.728500-
DOCK_SOURCE_LOGP2.728500-
DOCK_SOURCE_LOGP2.728500-
DOCK_SOURCE_LOGP2.728500-
DOCK_SOURCE_LOGP2.728500-
DOCK_SOURCE_LOGP2.728500-
DOCK_SOURCE_LOGP2.728500-
DOCK_SOURCE_MW363.377000-
DOCK_SOURCE_MW363.377000-
DOCK_SOURCE_MW363.377000-
DOCK_SOURCE_MW363.377000-
DOCK_SOURCE_MW363.377000-
DOCK_SOURCE_MW363.377000-
DOCK_SOURCE_MW363.377000-
DOCK_SOURCE_MW363.377000-
DOCK_SOURCE_MW363.377000-
DOCK_SOURCE_NAMEKB_Leish_3-
DOCK_SOURCE_NAMEKB_Leish_3-
DOCK_SOURCE_NAMEKB_Leish_3-
DOCK_SOURCE_NAMEKB_Leish_3-
DOCK_SOURCE_NAMEKB_Leish_3-
DOCK_SOURCE_NAMEKB_Leish_3-
DOCK_SOURCE_NAMEKB_Leish_3-
DOCK_SOURCE_NAMEKB_Leish_3-
DOCK_SOURCE_NAMEKB_Leish_3-
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_RINGS4.000000-
DOCK_SOURCE_TPSA106.040000-
DOCK_SOURCE_TPSA106.040000-
DOCK_SOURCE_TPSA106.040000-
DOCK_SOURCE_TPSA106.040000-
DOCK_SOURCE_TPSA106.040000-
DOCK_SOURCE_TPSA106.040000-
DOCK_SOURCE_TPSA106.040000-
DOCK_SOURCE_TPSA106.040000-
DOCK_SOURCE_TPSA106.040000-
DOCK_STRAIN_DELTA22.393754-
DOCK_STRAIN_DELTA42.725827-
DOCK_STRAIN_DELTA34.405106-
DOCK_STRAIN_DELTA29.147560-
DOCK_STRAIN_DELTA17.700040-
DOCK_STRAIN_DELTA13.234572-
DOCK_STRAIN_DELTA14.400519-
DOCK_STRAIN_DELTA24.473361-
DOCK_STRAIN_DELTA19.848821-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT01-
DOCK_TARGETT03-
DOCK_TARGETT05-
DOCK_TARGETT09-
DOCK_TARGETT10-
DOCK_TARGETT12-
DOCK_TARGETT14-
DOCK_TARGETT16-
DOCK_TARGETT18-
EXACT_MASS363.1331394040001Da
FORMULAC19H17N5O3-
HBA7-
HBD2-
LOGP2.7285000000000004-
MOL_WEIGHT363.37700000000007g/mol
QED_SCORE0.5613671733967778-
ROTATABLE_BONDS5-
TPSA106.04A^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
 1.0569874525188159 -24.005 11 0.65 - Best pose
T09 T09 selection_import_t09 1
native pose available
 1.46016853012659 -23.9799 10 0.48 - Best pose
T16 T16 selection_import_t16 1
native pose available
 1.6104257095050154 -27.1083 4 0.33 - Best pose
T18 T18 selection_import_t18 1
native pose available
 1.9879243078262165 -22.6199 7 0.54 - Best pose
T14 T14 selection_import_t14 1
native pose available
 2.5978360506406286 -26.7983 6 0.40 - Best pose
T01 T01 selection_import_t01 1
native pose available
 2.6998886413891503 -29.2372 15 0.71 - Best pose
T03 T03 selection_import_t03 1
native pose available
 3.061999676869863 -19.8883 15 0.75 - Best pose
T12 T12 selection_import_t12 1
native pose available
 3.162065719758737 -35.6793 15 0.94 - Best pose
T10 T10 selection_import_t10 1
native pose available
 3.99786131386113 -24.5335 13 0.76 - 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
92 1.0569874525188159 -1.10517 -24.005 8 15 11 0.65 0.29 0.50 0.60 - no geometry warning; 11 clashes; 5 protein contact clashes; 1 cofactor-context clash; high strain Δ 34.4 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
104 1.46016853012659 -0.985948 -23.9799 6 14 10 0.48 0.00 0.00 0.00 - no geometry warning; 14 clashes; 5 protein contact clashes; moderate strain Δ 29.1 Open pose
T16 — T16 1 poses · report selection_import_t16
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
95 1.6104257095050154 -0.899281 -27.1083 7 9 4 0.33 - - - - no geometry warning; 12 clashes; 7 protein contact clashes; moderate strain Δ 24.5 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
118 1.9879243078262165 -0.764076 -22.6199 4 12 7 0.54 - - - - 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
150 2.5978360506406286 -0.935679 -26.7983 7 12 6 0.40 0.33 0.40 0.60 - no geometry warning; 12 clashes; 1 protein clash 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
149 2.6998886413891503 -1.08536 -29.2372 5 16 15 0.71 0.20 0.20 0.20 - no geometry warning; 11 clashes; 2 protein clashes; 1 cofactor-context clash; moderate strain Δ 22.4 Open pose
T03 — T03 1 poses · report selection_import_t03
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
130 3.061999676869863 -0.986049 -19.8883 3 16 15 0.75 0.29 0.20 0.20 - no geometry warning; 11 clashes; 2 protein clashes; 1 cofactor-context clash; high strain Δ 42.7 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
88 3.162065719758737 -1.14272 -35.6793 10 15 15 0.94 0.58 0.50 0.50 - no geometry warning; 14 clashes; 1 protein clash 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
63 3.99786131386113 -0.912238 -24.5335 16 16 13 0.76 0.54 0.45 0.64 - 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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