FAIRMol

NMT-TY0928

ID 307

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

SMILES: Nc1ccccc1S(=O)(=O)Nc1c(N)[nH]c(SCC(=O)O)nc1=O

Formula: C12H13N5O5S2 | MW: 371.40000000000015

LogP: -0.08820000000000056 | TPSA: 181.26

HBA/HBD: 8/5 | RotB: 6

InChIKey: AJJBCHXNAORZDI-UHFFFAOYSA-N

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.
Highlighted: 1 pattern H-bond acceptor N Clear highlight

Bio motif

ATP mimic pyrimidine Sulfonamide bioisostere H-bond acceptor N ×2 H-bond acceptor O ×4 H-bond donor ×5 Gatekeeper aromatic Ionizable base ×2 Metal chelator

Functional group

Carbonyl Carboxylic acid Primary amine ×2 Sulfonamide Sulfide

Ring system

Benzene Pyrimidine

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.228780-
DOCK_BASE_INTER_RANK-1.155830-
DOCK_BASE_INTER_RANK-1.139630-
DOCK_BASE_INTER_RANK-1.190960-
DOCK_BASE_INTER_RANK-1.001010-
DOCK_BASE_INTER_RANK-1.026030-
DOCK_BASE_INTER_RANK-0.966280-
DOCK_BASE_INTER_RANK-1.099690-
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_COUNT8.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_EXPERIMENTT01-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT05-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENTT17-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID3-
DOCK_EXPERIMENT_ID5-
DOCK_EXPERIMENT_ID11-
DOCK_EXPERIMENT_ID15-
DOCK_EXPERIMENT_ID17-
DOCK_EXPERIMENT_ID21-
DOCK_FINAL_RANK1.924012-
DOCK_FINAL_RANK3.822814-
DOCK_FINAL_RANK2.860722-
DOCK_FINAL_RANK1.794674-
DOCK_FINAL_RANK3.331742-
DOCK_FINAL_RANK2.967121-
DOCK_FINAL_RANK3.474374-
DOCK_FINAL_RANK3.529384-
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:ALA321-
DOCK_IFP::A:ALA401-
DOCK_IFP::A:ARG1371-
DOCK_IFP::A:ARG1411-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG2871-
DOCK_IFP::A:ARG291-
DOCK_IFP::A:ARG291-
DOCK_IFP::A:ARG3311-
DOCK_IFP::A:ARG971-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASN1251-
DOCK_IFP::A:ASP1811-
DOCK_IFP::A:ASP521-
DOCK_IFP::A:FAD5011-
DOCK_IFP::A:GLN1241-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLY1571-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:GLY1971-
DOCK_IFP::A:GLY2251-
DOCK_IFP::A:GLY2861-
DOCK_IFP::A:GLY391-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:HIS1381-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:ILE1261-
DOCK_IFP::A:ILE1991-
DOCK_IFP::A:ILE2851-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:LEU3321-
DOCK_IFP::A:LEU3341-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LYS571-
DOCK_IFP::A:MET1831-
DOCK_IFP::A:MET3331-
DOCK_IFP::A:MET531-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
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:PHE511-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:PRO2231-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:SER1121-
DOCK_IFP::A:SER2001-
DOCK_IFP::A:THR1371-
DOCK_IFP::A:THR1371-
DOCK_IFP::A:THR831-
DOCK_IFP::A:TRP251-
DOCK_IFP::A:TRP251-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1621-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR341-
DOCK_IFP::A:TYR341-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1561-
DOCK_IFP::A:VAL1871-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL2301-
DOCK_IFP::A:VAL301-
DOCK_IFP::A:VAL311-
DOCK_IFP::A:VAL871-
DOCK_IFP::A:VAL91-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ALA2091-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:ARG741-
DOCK_IFP::B:ASN2081-
DOCK_IFP::B:ASP101-
DOCK_IFP::B:ASP711-
DOCK_IFP::B:CYS691-
DOCK_IFP::B:GLY701-
DOCK_IFP::B:GLY721-
DOCK_IFP::B:GLY741-
DOCK_IFP::B:HIS111-
DOCK_IFP::B:ILE731-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:LYS891-
DOCK_IFP::B:MET701-
DOCK_IFP::B:PRO121-
DOCK_IFP::B:PRO1871-
DOCK_IFP::B:PRO2121-
DOCK_IFP::B:PRO2131-
DOCK_IFP::B:SER711-
DOCK_IFP::B:TYR2101-
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_OVERLAP0.660974-
DOCK_MAX_CLASH_OVERLAP0.660929-
DOCK_MAX_CLASH_OVERLAP0.651347-
DOCK_MAX_CLASH_OVERLAP0.660977-
DOCK_MAX_CLASH_OVERLAP0.651903-
DOCK_MAX_CLASH_OVERLAP0.660888-
DOCK_MAX_CLASH_OVERLAP0.660941-
DOCK_MAX_CLASH_OVERLAP0.660897-
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_RANK1.858761-
DOCK_PRE_RANK3.763478-
DOCK_PRE_RANK2.772039-
DOCK_PRE_RANK1.728067-
DOCK_PRE_RANK3.241830-
DOCK_PRE_RANK2.909995-
DOCK_PRE_RANK3.414133-
DOCK_PRE_RANK3.453990-
DOCK_PRIMARY_POSE_ID391-
DOCK_PRIMARY_POSE_ID1052-
DOCK_PRIMARY_POSE_ID1726-
DOCK_PRIMARY_POSE_ID3002-
DOCK_PRIMARY_POSE_ID7095-
DOCK_PRIMARY_POSE_ID9926-
DOCK_PRIMARY_POSE_ID11209-
DOCK_PRIMARY_POSE_ID13895-
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_t03-
DOCK_REPORT_IDselection_import_t05-
DOCK_REPORT_IDselection_import_t11-
DOCK_REPORT_IDselection_import_t15-
DOCK_REPORT_IDselection_import_t17-
DOCK_REPORT_IDselection_import_t21-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ARG29;A:GLU31;A:ILE8;A:LEU23;A:LEU28;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:THR137;A:TRP25;A:TYR122;A:TYR34;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ARG29;A:GLU31;A:ILE8;A:LEU23;A:LEU28;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:THR137;A:TRP25;A:TYR122;A:TYR34;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ALA32;A:ARG97;A:ASP52;A:GLY157;A:ILE45;A:LEU94;A:LYS57;A:MET53;A:NDP301;A:PHE56;A:PHE91;A:THR83;A:TYR162;A:VAL156;A:VAL30;A:VAL31;A:VAL87-
DOCK_RESIDUE_CONTACTSA:ARG17;A:ASP181;A:GLY225;A:LEU188;A:LEU226;A:LEU229;A:MET183;A:NDP302;A:PHE113;A:SER112;A:TYR194;A:VAL230;D:ARG287-
DOCK_RESIDUE_CONTACTSA:ALA40;A:ASN125;A:GLN124;A:GLU192;A:GLY191;A:GLY39;A:HIS144;A:HIS222;A:ILE126;A:LEU194;A:PHE189;A:PHE190;A:PHE51;A:PHE74;A:PRO223;A:VAL187;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSB:ALA209;B:ALA90;B:ARG74;B:ASN208;B:ASP71;B:LYS211;B:LYS89;B:MET70;B:PRO187;B:PRO212;B:PRO213;B:TYR210;B:VAL88-
DOCK_RESIDUE_CONTACTSA:ALA284;A:ARG287;A:ARG331;A:FAD501;A:GLY197;A:GLY286;A:ILE199;A:ILE285;A:LEU332;A:LEU334;A:MET333;A:PHE198;A:PHE230;A:SER200-
DOCK_RESIDUE_CONTACTSA:ARG137;A:ARG141;A:ASN103;A:HIS102;A:HIS138;B:ASP10;B:CYS69;B:GLY70;B:GLY72;B:GLY74;B:HIS11;B:ILE73;B:PRO12;B:SER71-
DOCK_SCAFFOLDO=c1nc[nH]cc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDO=c1nc[nH]cc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDO=c1[nH]cncc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDO=c1nc[nH]cc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDO=c1[nH]cncc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDO=c1nc[nH]cc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDO=c1nc[nH]cc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDO=c1nc[nH]cc1NS(=O)(=O)c1ccccc1-
DOCK_SCORE-31.990800-
DOCK_SCORE-29.984200-
DOCK_SCORE-23.832800-
DOCK_SCORE-30.682000-
DOCK_SCORE-23.390800-
DOCK_SCORE-27.022300-
DOCK_SCORE-26.616200-
DOCK_SCORE-28.922300-
DOCK_SCORE_INTER-29.490700-
DOCK_SCORE_INTER-27.739800-
DOCK_SCORE_INTER-27.351200-
DOCK_SCORE_INTER-28.582900-
DOCK_SCORE_INTER-24.024200-
DOCK_SCORE_INTER-24.624800-
DOCK_SCORE_INTER-23.190700-
DOCK_SCORE_INTER-26.392600-
DOCK_SCORE_INTER_KCAL-7.043736-
DOCK_SCORE_INTER_KCAL-6.625540-
DOCK_SCORE_INTER_KCAL-6.532725-
DOCK_SCORE_INTER_KCAL-6.826911-
DOCK_SCORE_INTER_KCAL-5.738084-
DOCK_SCORE_INTER_KCAL-5.881535-
DOCK_SCORE_INTER_KCAL-5.539006-
DOCK_SCORE_INTER_KCAL-6.303767-
DOCK_SCORE_INTER_NORM-1.228780-
DOCK_SCORE_INTER_NORM-1.155830-
DOCK_SCORE_INTER_NORM-1.139630-
DOCK_SCORE_INTER_NORM-1.190960-
DOCK_SCORE_INTER_NORM-1.001010-
DOCK_SCORE_INTER_NORM-1.026030-
DOCK_SCORE_INTER_NORM-0.966280-
DOCK_SCORE_INTER_NORM-1.099690-
DOCK_SCORE_INTRA-2.500100-
DOCK_SCORE_INTRA-2.244410-
DOCK_SCORE_INTRA3.518410-
DOCK_SCORE_INTRA-2.099030-
DOCK_SCORE_INTRA0.633447-
DOCK_SCORE_INTRA-2.397490-
DOCK_SCORE_INTRA-3.431900-
DOCK_SCORE_INTRA-2.529620-
DOCK_SCORE_INTRA_KCAL-0.597139-
DOCK_SCORE_INTRA_KCAL-0.536068-
DOCK_SCORE_INTRA_KCAL0.840358-
DOCK_SCORE_INTRA_KCAL-0.501345-
DOCK_SCORE_INTRA_KCAL0.151296-
DOCK_SCORE_INTRA_KCAL-0.572631-
DOCK_SCORE_INTRA_KCAL-0.819696-
DOCK_SCORE_INTRA_KCAL-0.604190-
DOCK_SCORE_INTRA_NORM-0.104171-
DOCK_SCORE_INTRA_NORM-0.093517-
DOCK_SCORE_INTRA_NORM0.146600-
DOCK_SCORE_INTRA_NORM-0.087460-
DOCK_SCORE_INTRA_NORM0.026394-
DOCK_SCORE_INTRA_NORM-0.099896-
DOCK_SCORE_INTRA_NORM-0.142996-
DOCK_SCORE_INTRA_NORM-0.105401-
DOCK_SCORE_KCAL-7.640875-
DOCK_SCORE_KCAL-7.161606-
DOCK_SCORE_KCAL-5.692369-
DOCK_SCORE_KCAL-7.328273-
DOCK_SCORE_KCAL-5.586799-
DOCK_SCORE_KCAL-6.454168-
DOCK_SCORE_KCAL-6.357173-
DOCK_SCORE_KCAL-6.907976-
DOCK_SCORE_NORM-1.332950-
DOCK_SCORE_NORM-1.249340-
DOCK_SCORE_NORM-0.993032-
DOCK_SCORE_NORM-1.278420-
DOCK_SCORE_NORM-0.974616-
DOCK_SCORE_NORM-1.125930-
DOCK_SCORE_NORM-1.109010-
DOCK_SCORE_NORM-1.205090-
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_RESTR0.006423-
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_NORM0.000268-
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_FILET03_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET05_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET11_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_FILET21_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC12H13N5O5S2-
DOCK_SOURCE_FORMULAC12H13N5O5S2-
DOCK_SOURCE_FORMULAC12H13N5O5S2-
DOCK_SOURCE_FORMULAC12H13N5O5S2-
DOCK_SOURCE_FORMULAC12H13N5O5S2-
DOCK_SOURCE_FORMULAC12H13N5O5S2-
DOCK_SOURCE_FORMULAC12H13N5O5S2-
DOCK_SOURCE_FORMULAC12H13N5O5S2-
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_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_LOGP-0.088200-
DOCK_SOURCE_LOGP-0.088200-
DOCK_SOURCE_LOGP-0.088200-
DOCK_SOURCE_LOGP-0.088200-
DOCK_SOURCE_LOGP-0.088200-
DOCK_SOURCE_LOGP-0.088200-
DOCK_SOURCE_LOGP-0.088200-
DOCK_SOURCE_LOGP-0.088200-
DOCK_SOURCE_MW371.400000-
DOCK_SOURCE_MW371.400000-
DOCK_SOURCE_MW371.400000-
DOCK_SOURCE_MW371.400000-
DOCK_SOURCE_MW371.400000-
DOCK_SOURCE_MW371.400000-
DOCK_SOURCE_MW371.400000-
DOCK_SOURCE_MW371.400000-
DOCK_SOURCE_NAMENMT-TY0928-
DOCK_SOURCE_NAMENMT-TY0928-
DOCK_SOURCE_NAMENMT-TY0928-
DOCK_SOURCE_NAMENMT-TY0928-
DOCK_SOURCE_NAMENMT-TY0928-
DOCK_SOURCE_NAMENMT-TY0928-
DOCK_SOURCE_NAMENMT-TY0928-
DOCK_SOURCE_NAMENMT-TY0928-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_RINGS2.000000-
DOCK_SOURCE_TPSA181.260000-
DOCK_SOURCE_TPSA181.260000-
DOCK_SOURCE_TPSA181.260000-
DOCK_SOURCE_TPSA181.260000-
DOCK_SOURCE_TPSA181.260000-
DOCK_SOURCE_TPSA181.260000-
DOCK_SOURCE_TPSA181.260000-
DOCK_SOURCE_TPSA181.260000-
DOCK_STRAIN_DELTA41.789127-
DOCK_STRAIN_DELTA39.165218-
DOCK_STRAIN_DELTA51.424292-
DOCK_STRAIN_DELTA42.376782-
DOCK_STRAIN_DELTA51.906418-
DOCK_STRAIN_DELTA38.156440-
DOCK_STRAIN_DELTA39.573411-
DOCK_STRAIN_DELTA46.082061-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT01-
DOCK_TARGETT02-
DOCK_TARGETT03-
DOCK_TARGETT05-
DOCK_TARGETT11-
DOCK_TARGETT15-
DOCK_TARGETT17-
DOCK_TARGETT21-
EXACT_MASS371.03581051599997Da
FORMULAC12H13N5O5S2-
HBA8-
HBD5-
LOGP-0.08820000000000056-
MOL_WEIGHT371.40000000000015g/mol
QED_SCORE0.26313315854862024-
ROTATABLE_BONDS6-
TPSA181.26A^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
 1.7946739624493355 -30.682 10 0.59 - Best pose
T01 T01 selection_import_t01 1
native pose available
 1.924012194694617 -31.9908 11 0.52 - Best pose
T03 T03 selection_import_t03 1
native pose available
 2.860721822836255 -23.8328 16 0.80 - Best pose
T15 T15 selection_import_t15 1
native pose available
 2.967120976705636 -27.0223 8 0.62 - Best pose
T11 T11 selection_import_t11 1
native pose available
 3.3317421160485563 -23.3908 13 0.72 - Best pose
T17 T17 selection_import_t17 1
native pose available
 3.4743736314794007 -26.6162 6 0.50 - Best pose
T21 T21 selection_import_t21 1
native pose available
 3.529383570256196 -28.9223 13 0.93 - Best pose
T02 T02 selection_import_t02 1
native pose available
 3.8228138562848994 -29.9842 10 0.48 - 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
292 1.7946739624493355 -1.19096 -30.682 8 13 10 0.59 0.43 0.50 0.60 - no geometry warning; 8 clashes; 1 protein clash; 3 cofactor-context clashes; high strain Δ 42.4 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
391 1.924012194694617 -1.22878 -31.9908 7 16 11 0.52 0.20 0.20 0.20 - no geometry warning; 8 clashes; 1 protein clash; high strain Δ 41.8 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
371 2.860721822836255 -1.13963 -23.8328 6 17 16 0.80 0.71 0.80 0.80 - no geometry warning; 9 clashes; 2 protein clashes; 1 cofactor-context clash; high strain Δ 51.4 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
440 2.967120976705636 -1.02603 -27.0223 10 13 8 0.62 - - - - no geometry warning; 9 clashes; 2 protein clashes; high strain Δ 38.2 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
321 3.3317421160485563 -1.00101 -23.3908 7 18 13 0.72 0.40 0.40 0.50 - no geometry warning; 8 clashes; 2 protein clashes; high strain Δ 51.9 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
366 3.4743736314794007 -0.96628 -26.6162 10 14 6 0.50 1.00 1.00 1.00 - no geometry warning; 8 clashes; 3 protein clashes; high strain Δ 39.6 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
337 3.529383570256196 -1.09969 -28.9223 16 14 13 0.93 0.75 0.78 0.75 - no geometry warning; 9 clashes; 2 protein clashes; high strain Δ 46.1 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
374 3.8228138562848994 -1.15583 -29.9842 8 15 10 0.48 0.20 0.20 0.20 - no geometry warning; 8 clashes; 3 protein clashes; high strain Δ 39.2 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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