FAIRMol

KB_Leish_138

ID 2826

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

SMILES: COc1ccccc1[C@H]1CC(c2ccc(NS(C)(=O)=O)cc2)=NN1C(=O)c1cccs1

Formula: C22H21N3O4S2 | MW: 455.56100000000026

LogP: 4.1197000000000035 | TPSA: 88.07

HBA/HBD: 6/1 | RotB: 6

InChIKey: BMXAVXNMHFYUKX-LJQANCHMSA-N

Recognized patterns

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

Bio motif

Sulfonamide bioisostere N-Methyl amide H-bond acceptor N ×2 H-bond acceptor O ×4 H-bond donor Gatekeeper aromatic ×2 Metal chelator

Functional group

Carbonyl Amide Lactam Sulfonamide Aryl ether Imine Ether

Ring system

Benzene ×2 Thiophene

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.002110-
DOCK_BASE_INTER_RANK-1.016840-
DOCK_BASE_INTER_RANK-1.034530-
DOCK_BASE_INTER_RANK-0.826819-
DOCK_BASE_INTER_RANK-0.827150-
DOCK_BASE_INTER_RANK-0.786115-
DOCK_BASE_INTER_RANK-0.764539-
DOCK_BASE_INTER_RANK-0.602994-
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_COUNT10.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT8.000000-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT10-
DOCK_EXPERIMENTT10-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID8-
DOCK_EXPERIMENT_ID10-
DOCK_EXPERIMENT_ID10-
DOCK_EXPERIMENT_ID11-
DOCK_EXPERIMENT_ID11-
DOCK_EXPERIMENT_ID20-
DOCK_FINAL_RANK1.208466-
DOCK_FINAL_RANK2.021447-
DOCK_FINAL_RANK1.152385-
DOCK_FINAL_RANK3.769186-
DOCK_FINAL_RANK3.771238-
DOCK_FINAL_RANK1.065267-
DOCK_FINAL_RANK2.164020-
DOCK_FINAL_RANK2.894769-
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:ALA151-
DOCK_IFP::A:ALA151-
DOCK_IFP::A:ARG1161-
DOCK_IFP::A:ARG1161-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN1751-
DOCK_IFP::A:ASN1751-
DOCK_IFP::A:ASN1751-
DOCK_IFP::A:ASN1931-
DOCK_IFP::A:ASN1931-
DOCK_IFP::A:ASN4021-
DOCK_IFP::A:ASP131-
DOCK_IFP::A:ASP131-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS721-
DOCK_IFP::A:CYS721-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLU2171-
DOCK_IFP::A:GLU2171-
DOCK_IFP::A:GLU2171-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:GLY731-
DOCK_IFP::A:GLY731-
DOCK_IFP::A:GLY771-
DOCK_IFP::A:GLY771-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS141-
DOCK_IFP::A:HIS141-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:ILE1261-
DOCK_IFP::A:ILE1261-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:LYS2201-
DOCK_IFP::A:LYS2201-
DOCK_IFP::A:LYS2201-
DOCK_IFP::A:LYS4071-
DOCK_IFP::A:LYS4101-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE1991-
DOCK_IFP::A:PHE1991-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO1671-
DOCK_IFP::A:PRO1671-
DOCK_IFP::A:PRO1671-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2231-
DOCK_IFP::A:PRO2231-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:SER3951-
DOCK_IFP::A:SER461-
DOCK_IFP::A:SER461-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:THR741-
DOCK_IFP::A:THR741-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR491-
DOCK_IFP::A:TYR491-
DOCK_IFP::A:VAL1871-
DOCK_IFP::A:VAL1871-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL2211-
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_OVERLAP0.631262-
DOCK_MAX_CLASH_OVERLAP0.622416-
DOCK_MAX_CLASH_OVERLAP0.619877-
DOCK_MAX_CLASH_OVERLAP0.619980-
DOCK_MAX_CLASH_OVERLAP0.620077-
DOCK_MAX_CLASH_OVERLAP0.622479-
DOCK_MAX_CLASH_OVERLAP0.622517-
DOCK_MAX_CLASH_OVERLAP0.666897-
DOCK_POSE_COUNT2-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT2-
DOCK_POSE_COUNT2-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK1.173377-
DOCK_PRE_RANK1.983284-
DOCK_PRE_RANK1.107039-
DOCK_PRE_RANK3.723853-
DOCK_PRE_RANK3.725052-
DOCK_PRE_RANK1.026689-
DOCK_PRE_RANK2.129997-
DOCK_PRE_RANK2.845517-
DOCK_PRIMARY_POSE_ID4589-
DOCK_PRIMARY_POSE_ID4899-
DOCK_PRIMARY_POSE_ID6633-
DOCK_PRIMARY_POSE_ID6899-
DOCK_PRIMARY_POSE_ID13432-
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_t07-
DOCK_REPORT_IDselection_import_t07-
DOCK_REPORT_IDselection_import_t08-
DOCK_REPORT_IDselection_import_t10-
DOCK_REPORT_IDselection_import_t10-
DOCK_REPORT_IDselection_import_t11-
DOCK_REPORT_IDselection_import_t11-
DOCK_REPORT_IDselection_import_t20-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASN175;A:ASP161;A:CYS168;A:GLU217;A:LEU208;A:LEU209;A:LYS220;A:MET163;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO167;A:PRO210;A:TRP221;A:TYR174-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASN175;A:ASP161;A:CYS168;A:GLU217;A:LEU208;A:LEU209;A:LYS220;A:MET163;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO167;A:PRO210;A:TRP221;A:TYR174-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASN175;A:ASP161;A:CYS168;A:GLU217;A:LEU208;A:LEU209;A:LYS220;A:MET163;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO167;A:PRO210;A:TRP221;A:TYR174-
DOCK_RESIDUE_CONTACTSA:ALA15;A:ARG116;A:ARG140;A:ARG144;A:ASN106;A:ASP13;A:CYS72;A:GLY73;A:GLY77;A:HIS105;A:HIS14;A:HIS141;A:SER46;A:THR74;A:TYR49-
DOCK_RESIDUE_CONTACTSA:ALA15;A:ARG116;A:ARG140;A:ARG144;A:ASN106;A:ASP13;A:CYS72;A:GLY73;A:GLY77;A:HIS105;A:HIS14;A:HIS141;A:SER46;A:THR74;A:TYR49-
DOCK_RESIDUE_CONTACTSA:ASN193;A:GLU192;A:GLY191;A:HIS144;A:ILE126;A:LEU194;A:PHE189;A:PHE190;A:PHE199;A:PHE74;A:PRO223;A:VAL187;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSA:ASN193;A:GLU192;A:GLY191;A:HIS144;A:ILE126;A:LEU194;A:PHE189;A:PHE190;A:PHE199;A:PHE74;A:PRO223;A:VAL187;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSA:ASN402;A:LEU399;A:LYS407;A:LYS410;A:PHE396;A:PRO398;A:SER395;A:THR397-
DOCK_SCAFFOLDO=C(c1cccs1)N1N=C(c2ccccc2)CC1c1ccccc1-
DOCK_SCAFFOLDO=C(c1cccs1)N1N=C(c2ccccc2)CC1c1ccccc1-
DOCK_SCAFFOLDO=C(c1cccs1)N1N=C(c2ccccc2)CC1c1ccccc1-
DOCK_SCAFFOLDO=C(c1cccs1)N1N=C(c2ccccc2)CC1c1ccccc1-
DOCK_SCAFFOLDO=C(c1cccs1)N1N=C(c2ccccc2)CC1c1ccccc1-
DOCK_SCAFFOLDO=C(c1cccs1)N1N=C(c2ccccc2)CC1c1ccccc1-
DOCK_SCAFFOLDO=C(c1cccs1)N1N=C(c2ccccc2)CC1c1ccccc1-
DOCK_SCAFFOLDO=C(c1cccs1)N1N=C(c2ccccc2)CC1c1ccccc1-
DOCK_SCORE-25.050200-
DOCK_SCORE-25.268900-
DOCK_SCORE-27.170100-
DOCK_SCORE-16.746100-
DOCK_SCORE-16.870900-
DOCK_SCORE-21.254300-
DOCK_SCORE-21.251400-
DOCK_SCORE-14.388200-
DOCK_SCORE_INTER-31.065400-
DOCK_SCORE_INTER-31.521900-
DOCK_SCORE_INTER-32.070500-
DOCK_SCORE_INTER-25.631400-
DOCK_SCORE_INTER-25.641700-
DOCK_SCORE_INTER-24.369600-
DOCK_SCORE_INTER-23.700700-
DOCK_SCORE_INTER-18.692800-
DOCK_SCORE_INTER_KCAL-7.419847-
DOCK_SCORE_INTER_KCAL-7.528880-
DOCK_SCORE_INTER_KCAL-7.659911-
DOCK_SCORE_INTER_KCAL-6.121957-
DOCK_SCORE_INTER_KCAL-6.124417-
DOCK_SCORE_INTER_KCAL-5.820581-
DOCK_SCORE_INTER_KCAL-5.660817-
DOCK_SCORE_INTER_KCAL-4.464701-
DOCK_SCORE_INTER_NORM-1.002110-
DOCK_SCORE_INTER_NORM-1.016840-
DOCK_SCORE_INTER_NORM-1.034530-
DOCK_SCORE_INTER_NORM-0.826819-
DOCK_SCORE_INTER_NORM-0.827150-
DOCK_SCORE_INTER_NORM-0.786115-
DOCK_SCORE_INTER_NORM-0.764539-
DOCK_SCORE_INTER_NORM-0.602994-
DOCK_SCORE_INTRA6.015270-
DOCK_SCORE_INTRA6.252990-
DOCK_SCORE_INTRA4.900380-
DOCK_SCORE_INTRA8.885250-
DOCK_SCORE_INTRA8.770740-
DOCK_SCORE_INTRA3.115250-
DOCK_SCORE_INTRA2.449290-
DOCK_SCORE_INTRA4.304570-
DOCK_SCORE_INTRA_KCAL1.436723-
DOCK_SCORE_INTRA_KCAL1.493502-
DOCK_SCORE_INTRA_KCAL1.170436-
DOCK_SCORE_INTRA_KCAL2.122206-
DOCK_SCORE_INTRA_KCAL2.094856-
DOCK_SCORE_INTRA_KCAL0.744065-
DOCK_SCORE_INTRA_KCAL0.585003-
DOCK_SCORE_INTRA_KCAL1.028129-
DOCK_SCORE_INTRA_NORM0.194041-
DOCK_SCORE_INTRA_NORM0.201709-
DOCK_SCORE_INTRA_NORM0.158077-
DOCK_SCORE_INTRA_NORM0.286621-
DOCK_SCORE_INTRA_NORM0.282927-
DOCK_SCORE_INTRA_NORM0.100492-
DOCK_SCORE_INTRA_NORM0.079009-
DOCK_SCORE_INTRA_NORM0.138857-
DOCK_SCORE_KCAL-5.983140-
DOCK_SCORE_KCAL-6.035376-
DOCK_SCORE_KCAL-6.489470-
DOCK_SCORE_KCAL-3.999739-
DOCK_SCORE_KCAL-4.029547-
DOCK_SCORE_KCAL-5.076505-
DOCK_SCORE_KCAL-5.075812-
DOCK_SCORE_KCAL-3.436564-
DOCK_SCORE_NORM-0.808070-
DOCK_SCORE_NORM-0.815126-
DOCK_SCORE_NORM-0.876455-
DOCK_SCORE_NORM-0.540198-
DOCK_SCORE_NORM-0.544223-
DOCK_SCORE_NORM-0.685624-
DOCK_SCORE_NORM-0.685529-
DOCK_SCORE_NORM-0.464137-
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_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_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_FILET07_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET07_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET08_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET10_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_FILET11_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET20_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC22H21N3O4S2-
DOCK_SOURCE_FORMULAC22H21N3O4S2-
DOCK_SOURCE_FORMULAC22H21N3O4S2-
DOCK_SOURCE_FORMULAC22H21N3O4S2-
DOCK_SOURCE_FORMULAC22H21N3O4S2-
DOCK_SOURCE_FORMULAC22H21N3O4S2-
DOCK_SOURCE_FORMULAC22H21N3O4S2-
DOCK_SOURCE_FORMULAC22H21N3O4S2-
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_HBA6.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_LOGP4.119700-
DOCK_SOURCE_LOGP4.119700-
DOCK_SOURCE_LOGP4.119700-
DOCK_SOURCE_LOGP4.119700-
DOCK_SOURCE_LOGP4.119700-
DOCK_SOURCE_LOGP4.119700-
DOCK_SOURCE_LOGP4.119700-
DOCK_SOURCE_LOGP4.119700-
DOCK_SOURCE_MW455.561000-
DOCK_SOURCE_MW455.561000-
DOCK_SOURCE_MW455.561000-
DOCK_SOURCE_MW455.561000-
DOCK_SOURCE_MW455.561000-
DOCK_SOURCE_MW455.561000-
DOCK_SOURCE_MW455.561000-
DOCK_SOURCE_MW455.561000-
DOCK_SOURCE_NAMEKB_Leish_138-
DOCK_SOURCE_NAMEZ57514561-
DOCK_SOURCE_NAMEKB_Leish_138-
DOCK_SOURCE_NAMEKB_Leish_138-
DOCK_SOURCE_NAMEZ57514561-
DOCK_SOURCE_NAMEZ57514561-
DOCK_SOURCE_NAMEKB_Leish_138-
DOCK_SOURCE_NAMEZ57514561-
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_TPSA88.070000-
DOCK_SOURCE_TPSA88.070000-
DOCK_SOURCE_TPSA88.070000-
DOCK_SOURCE_TPSA88.070000-
DOCK_SOURCE_TPSA88.070000-
DOCK_SOURCE_TPSA88.070000-
DOCK_SOURCE_TPSA88.070000-
DOCK_SOURCE_TPSA88.070000-
DOCK_STRAIN_DELTA26.752691-
DOCK_STRAIN_DELTA28.547322-
DOCK_STRAIN_DELTA32.433957-
DOCK_STRAIN_DELTA32.426643-
DOCK_STRAIN_DELTA32.864966-
DOCK_STRAIN_DELTA28.782838-
DOCK_STRAIN_DELTA26.108190-
DOCK_STRAIN_DELTA34.405380-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_TARGETT07-
DOCK_TARGETT07-
DOCK_TARGETT08-
DOCK_TARGETT10-
DOCK_TARGETT10-
DOCK_TARGETT11-
DOCK_TARGETT11-
DOCK_TARGETT20-
EXACT_MASS455.0973481519999Da
FORMULAC22H21N3O4S2-
HBA6-
HBD1-
LOGP4.1197000000000035-
MOL_WEIGHT455.56100000000026g/mol
QED_SCORE0.6056399461363499-
ROTATABLE_BONDS6-
TPSA88.07A^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
T11 T11 selection_import_t11 2
native pose available
 1.0652672842289361 -21.2543 14 0.78 - Best pose
T08 T08 selection_import_t08 1
native pose available
 1.1523854723589628 -27.1701 12 0.63 - Best pose
T07 T07 selection_import_t07 2
native pose available
 1.2084656822000692 -25.0502 12 0.63 - Best pose
T20 T20 selection_import_t20 1
native pose available
 2.8947686097992844 -14.3882 5 0.62 - Best pose
T10 T10 selection_import_t10 2
native pose available
 3.7691860107617496 -16.7461 14 0.82 - Best pose
T11 — T11 2 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
559 1.0652672842289361 -0.786115 -21.2543 5 14 14 0.78 0.40 0.40 0.50 - no geometry warning; 11 clashes; 3 protein contact clashes; moderate strain Δ 28.8 Open pose
125 2.164020308450243 -0.764539 -21.2514 4 14 14 0.78 0.40 0.40 0.50 - no geometry warning; 12 clashes; 1 protein clash; moderate strain Δ 26.1 Open 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
158 1.1523854723589628 -1.03453 -27.1701 4 17 12 0.63 0.00 0.00 0.20 - no geometry warning; 10 clashes; 6 protein contact clashes; high strain Δ 32.4 Open pose
T07 — T07 2 poses · report selection_import_t07
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
123 1.2084656822000692 -1.00211 -25.0502 3 17 12 0.63 0.00 0.00 0.00 - no geometry warning; 10 clashes; 6 protein contact clashes; moderate strain Δ 26.8 Open pose
526 2.0214467499040696 -1.01684 -25.2689 4 17 12 0.63 0.00 0.00 0.00 - no geometry warning; 10 clashes; 1 protein clash; moderate strain Δ 28.5 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
553 2.8947686097992844 -0.602994 -14.3882 5 8 5 0.62 0.00 0.00 0.00 - no geometry warning; 10 clashes; 1 protein clash; high strain Δ 34.4 Open pose
T10 — T10 2 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
81 3.7691860107617496 -0.826819 -16.7461 8 15 14 0.82 0.46 0.45 0.45 - no geometry warning; 10 clashes; 2 protein clashes; high strain Δ 32.4 Open pose
537 3.771237611358482 -0.82715 -16.8709 8 15 14 0.82 0.46 0.45 0.45 - no geometry warning; 10 clashes; 2 protein clashes; high strain Δ 32.9 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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