FAIRMol

NMT-TY0939

ID 912

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

SMILES: Nc1[nH]c(SCC(=O)O)nc(=O)c1NS(=O)(=O)c1cccc([N+](=O)O)c1

Formula: C12H12N5O7S2+ | MW: 402.39000000000016

LogP: 0.12919999999999998 | TPSA: 195.55

HBA/HBD: 8/5 | RotB: 7

InChIKey: PGYUEQNSMFAMRA-UHFFFAOYSA-O

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.

Bio motif

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

Functional group

Carbonyl Carboxylic acid Primary amine Sulfonamide Sulfide

Ring system

Benzene Pyrimidine

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.989799-
DOCK_BASE_INTER_RANK-0.904121-
DOCK_BASE_INTER_RANK-1.009410-
DOCK_BASE_INTER_RANK-0.876060-
DOCK_BASE_INTER_RANK-1.053150-
DOCK_BASE_INTER_RANK-0.970214-
DOCK_BASE_INTER_RANK-1.032430-
DOCK_BASE_INTER_RANK-0.935109-
DOCK_BASE_INTER_RANK-1.112680-
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_COUNT9.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT10-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENTT05-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENTT04-
DOCK_EXPERIMENTT06-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID10-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID4-
DOCK_EXPERIMENT_ID21-
DOCK_EXPERIMENT_ID5-
DOCK_EXPERIMENT_ID3-
DOCK_EXPERIMENT_ID15-
DOCK_FINAL_RANK3.470005-
DOCK_FINAL_RANK0.473116-
DOCK_FINAL_RANK6.810865-
DOCK_FINAL_RANK1.723662-
DOCK_FINAL_RANK2.252350-
DOCK_FINAL_RANK3.506483-
DOCK_FINAL_RANK1.415579-
DOCK_FINAL_RANK5.546137-
DOCK_FINAL_RANK3.331174-
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:ALA341-
DOCK_IFP::A:ARG1001-
DOCK_IFP::A:ARG1161-
DOCK_IFP::A:ARG1371-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1411-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG291-
DOCK_IFP::A:ARG591-
DOCK_IFP::A:ARG971-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASP131-
DOCK_IFP::A:ASP1811-
DOCK_IFP::A:ASP521-
DOCK_IFP::A:ASP541-
DOCK_IFP::A:CYS721-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLY2251-
DOCK_IFP::A:GLY731-
DOCK_IFP::A:GLY751-
DOCK_IFP::A:GLY771-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1381-
DOCK_IFP::A:HIS141-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS2411-
DOCK_IFP::A:ILE1601-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:ILE471-
DOCK_IFP::A:ILE761-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU1011-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:LEU901-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LEU971-
DOCK_IFP::A:LYS571-
DOCK_IFP::A:LYS951-
DOCK_IFP::A:MET1831-
DOCK_IFP::A:MET2331-
DOCK_IFP::A:MET531-
DOCK_IFP::A:MET551-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE581-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:PHE941-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO931-
DOCK_IFP::A:SER1121-
DOCK_IFP::A:THR571-
DOCK_IFP::A:THR741-
DOCK_IFP::A:THR861-
DOCK_IFP::A:TRP251-
DOCK_IFP::A:TYR1141-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1661-
DOCK_IFP::A:TYR1911-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR491-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1561-
DOCK_IFP::A:VAL2301-
DOCK_IFP::A:VAL2301-
DOCK_IFP::A:VAL2371-
DOCK_IFP::A:VAL311-
DOCK_IFP::A:VAL321-
DOCK_IFP::A:VAL331-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ALA2091-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ALA671-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:ARG481-
DOCK_IFP::B:ASN2081-
DOCK_IFP::B:ASP101-
DOCK_IFP::B:ASP521-
DOCK_IFP::B:CYS691-
DOCK_IFP::B:GLY2141-
DOCK_IFP::B:GLY2151-
DOCK_IFP::B:GLY661-
DOCK_IFP::B:GLY701-
DOCK_IFP::B:GLY721-
DOCK_IFP::B:GLY741-
DOCK_IFP::B:HIS111-
DOCK_IFP::B:ILE1821-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:ILE731-
DOCK_IFP::B:LEU731-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:LYS891-
DOCK_IFP::B:MET531-
DOCK_IFP::B:MET701-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PRO121-
DOCK_IFP::B:PRO2121-
DOCK_IFP::B:PRO2131-
DOCK_IFP::B:PRO501-
DOCK_IFP::B:SER711-
DOCK_IFP::B:TRP471-
DOCK_IFP::B:TYR1621-
DOCK_IFP::B:TYR2101-
DOCK_IFP::B:TYR461-
DOCK_IFP::B:TYR691-
DOCK_IFP::B:VAL1561-
DOCK_IFP::B:VAL301-
DOCK_IFP::B:VAL311-
DOCK_IFP::B:VAL491-
DOCK_IFP::B:VAL881-
DOCK_IFP::D:ARG2871-
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_OVERLAP0.653932-
DOCK_MAX_CLASH_OVERLAP0.670863-
DOCK_MAX_CLASH_OVERLAP0.670914-
DOCK_MAX_CLASH_OVERLAP0.688811-
DOCK_MAX_CLASH_OVERLAP0.661375-
DOCK_MAX_CLASH_OVERLAP0.670871-
DOCK_MAX_CLASH_OVERLAP0.635232-
DOCK_MAX_CLASH_OVERLAP0.635185-
DOCK_MAX_CLASH_OVERLAP0.635215-
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_RANK1.240117-
DOCK_PRE_RANK0.310041-
DOCK_PRE_RANK3.319864-
DOCK_PRE_RANK3.364160-
DOCK_PRE_RANK5.366861-
DOCK_PRE_RANK3.179970-
DOCK_PRE_RANK1.585754-
DOCK_PRE_RANK6.664480-
DOCK_PRE_RANK2.095190-
DOCK_PRIMARY_POSE_ID3008-
DOCK_PRIMARY_POSE_ID6372-
DOCK_PRIMARY_POSE_ID2380-
DOCK_PRIMARY_POSE_ID9931-
DOCK_PRIMARY_POSE_ID3713-
DOCK_PRIMARY_POSE_ID1729-
DOCK_PRIMARY_POSE_ID13897-
DOCK_PRIMARY_POSE_ID1058-
DOCK_PRIMARY_POSE_ID5740-
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_t04-
DOCK_REPORT_IDselection_import_t03-
DOCK_REPORT_IDselection_import_t21-
DOCK_REPORT_IDselection_import_t09-
DOCK_REPORT_IDselection_import_t15-
DOCK_REPORT_IDselection_import_t06-
DOCK_REPORT_IDselection_import_t05-
DOCK_REPORT_IDselection_import_t02-
DOCK_REPORT_IDselection_import_t10-
DOCK_RESIDUE_CONTACTSA:ARG17;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:MET233;A:NDP302;A:PHE113;A:TYR191;A:TYR194;A:VAL230;A:VAL237;D:ARG287-
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;B:TYR46-
DOCK_RESIDUE_CONTACTSA:ALA34;A:ARG100;A:ARG59;A:ASP54;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE58;A:PHE94;A:THR86;A:TYR166;A:VAL32;A:VAL33-
DOCK_RESIDUE_CONTACTSA:ALA15;A:ARG116;A:ARG140;A:ARG144;A:ASN106;A:ASP13;A:CYS72;A:GLY73;A:GLY75;A:GLY77;A:HIS105;A:HIS14;A:HIS141;A:ILE76;A:LEU101;A:THR74;A:TYR49-
DOCK_RESIDUE_CONTACTSA:ARG97;A:ASP52;A:ILE45;A:LEU94;A:LYS57;A:LYS95;A:MET53;A:NDP301;A:PHE56;A:PHE91;A:PRO93;A:VAL156;A:VAL31-
DOCK_RESIDUE_CONTACTSA:ARG17;A:ASP181;A:GLY225;A:LEU188;A:LEU226;A:LEU229;A:MET183;A:NDP302;A:PHE113;A:SER112;A:TYR114;A:TYR194;A:VAL230;D:ARG287-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:ARG48;B:ASP52;B:ILE182;B:ILE45;B:MET53;B:PHE56;B:PRO50;B:TRP47;B:TYR162;B:VAL156;B:VAL30;B:VAL31;B:VAL49-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ARG29;A:GLU31;A:ILE8;A:LEU23;A:LEU28;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:THR57;A:TRP25;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSB:ALA209;B:ALA67;B:ALA90;B:ASN208;B:GLY214;B:GLY215;B:GLY66;B:LEU73;B:LYS211;B:LYS89;B:MET70;B:PRO212;B:PRO213;B:TYR210;B:TYR69;B:VAL88-
DOCK_SCAFFOLDO=S(=O)(Nc1cncnc1)c1ccccc1-
DOCK_SCAFFOLDO=S(=O)(Nc1cncnc1)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_SCAFFOLDO=S(=O)(Nc1cncnc1)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_SCORE-19.236700-
DOCK_SCORE-22.210400-
DOCK_SCORE-30.123900-
DOCK_SCORE-20.441600-
DOCK_SCORE-26.906700-
DOCK_SCORE-20.351400-
DOCK_SCORE-26.628800-
DOCK_SCORE-24.437200-
DOCK_SCORE-17.337300-
DOCK_SCORE_INTER-26.244600-
DOCK_SCORE_INTER-22.777600-
DOCK_SCORE_INTER-25.225600-
DOCK_SCORE_INTER-25.734800-
DOCK_SCORE_INTER-27.381800-
DOCK_SCORE_INTER-28.929800-
DOCK_SCORE_INTER-23.507200-
DOCK_SCORE_INTER-24.312800-
DOCK_SCORE_INTER-26.843100-
DOCK_SCORE_INTER_KCAL-5.440339-
DOCK_SCORE_INTER_KCAL-6.025034-
DOCK_SCORE_INTER_KCAL-5.614601-
DOCK_SCORE_INTER_KCAL-6.268418-
DOCK_SCORE_INTER_KCAL-5.807015-
DOCK_SCORE_INTER_KCAL-6.909767-
DOCK_SCORE_INTER_KCAL-6.411367-
DOCK_SCORE_INTER_KCAL-6.540033-
DOCK_SCORE_INTER_KCAL-6.146654-
DOCK_SCORE_INTER_NORM-1.112680-
DOCK_SCORE_INTER_NORM-1.009410-
DOCK_SCORE_INTER_NORM-1.053150-
DOCK_SCORE_INTER_NORM-0.935109-
DOCK_SCORE_INTER_NORM-0.876060-
DOCK_SCORE_INTER_NORM-1.032430-
DOCK_SCORE_INTER_NORM-0.989799-
DOCK_SCORE_INTER_NORM-0.904121-
DOCK_SCORE_INTER_NORM-0.970214-
DOCK_SCORE_INTRA5.076170-
DOCK_SCORE_INTRA1.296780-
DOCK_SCORE_INTRA-2.742090-
DOCK_SCORE_INTRA5.802940-
DOCK_SCORE_INTRA8.397490-
DOCK_SCORE_INTRA0.214379-
DOCK_SCORE_INTRA0.788376-
DOCK_SCORE_INTRA2.023100-
DOCK_SCORE_INTRA2.333360-
DOCK_SCORE_INTRA_KCAL0.557314-
DOCK_SCORE_INTRA_KCAL2.005707-
DOCK_SCORE_INTRA_KCAL1.212423-
DOCK_SCORE_INTRA_KCAL0.483209-
DOCK_SCORE_INTRA_KCAL0.051204-
DOCK_SCORE_INTRA_KCAL1.386009-
DOCK_SCORE_INTRA_KCAL-0.654937-
DOCK_SCORE_INTRA_KCAL0.309731-
DOCK_SCORE_INTRA_KCAL0.188300-
DOCK_SCORE_INTRA_NORM0.049876-
DOCK_SCORE_INTRA_NORM0.322980-
DOCK_SCORE_INTRA_NORM0.195237-
DOCK_SCORE_INTRA_NORM0.077812-
DOCK_SCORE_INTRA_NORM0.008245-
DOCK_SCORE_INTRA_NORM0.030322-
DOCK_SCORE_INTRA_NORM0.223190-
DOCK_SCORE_INTRA_NORM-0.105465-
DOCK_SCORE_INTRA_NORM0.089745-
DOCK_SCORE_KCAL-5.304865-
DOCK_SCORE_KCAL-4.594609-
DOCK_SCORE_KCAL-4.882394-
DOCK_SCORE_KCAL-6.426558-
DOCK_SCORE_KCAL-5.836727-
DOCK_SCORE_KCAL-7.194973-
DOCK_SCORE_KCAL-4.860850-
DOCK_SCORE_KCAL-6.360182-
DOCK_SCORE_KCAL-4.140945-
DOCK_SCORE_NORM-0.939891-
DOCK_SCORE_NORM-0.782746-
DOCK_SCORE_NORM-1.034870-
DOCK_SCORE_NORM-0.666819-
DOCK_SCORE_NORM-1.024180-
DOCK_SCORE_NORM-0.854245-
DOCK_SCORE_NORM-0.739872-
DOCK_SCORE_NORM-0.786217-
DOCK_SCORE_NORM-1.158610-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.092796-
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_NORM0.003569-
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_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_FILET04_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET06_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET05_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET02_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET09_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET15_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET21_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET03_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET10_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC12H12N5O7S2+-
DOCK_SOURCE_FORMULAC12H12N5O7S2+-
DOCK_SOURCE_FORMULAC12H12N5O7S2+-
DOCK_SOURCE_FORMULAC12H12N5O7S2+-
DOCK_SOURCE_FORMULAC12H12N5O7S2+-
DOCK_SOURCE_FORMULAC12H12N5O7S2+-
DOCK_SOURCE_FORMULAC12H12N5O7S2+-
DOCK_SOURCE_FORMULAC12H12N5O7S2+-
DOCK_SOURCE_FORMULAC12H12N5O7S2+-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA9.000000-
DOCK_SOURCE_HBA9.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA9.000000-
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_HBD5.000000-
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_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_LOGP0.541500-
DOCK_SOURCE_LOGP0.129200-
DOCK_SOURCE_LOGP0.541500-
DOCK_SOURCE_LOGP0.129200-
DOCK_SOURCE_LOGP0.541500-
DOCK_SOURCE_LOGP0.129200-
DOCK_SOURCE_LOGP0.129200-
DOCK_SOURCE_LOGP0.129200-
DOCK_SOURCE_LOGP0.129200-
DOCK_SOURCE_MW402.390000-
DOCK_SOURCE_MW402.390000-
DOCK_SOURCE_MW402.390000-
DOCK_SOURCE_MW402.390000-
DOCK_SOURCE_MW402.390000-
DOCK_SOURCE_MW402.390000-
DOCK_SOURCE_MW402.390000-
DOCK_SOURCE_MW402.390000-
DOCK_SOURCE_MW402.390000-
DOCK_SOURCE_NAMENMT-TY0939-
DOCK_SOURCE_NAMENMT-TY0939-
DOCK_SOURCE_NAMENMT-TY0939-
DOCK_SOURCE_NAMENMT-TY0939-
DOCK_SOURCE_NAMENMT-TY0939-
DOCK_SOURCE_NAMENMT-TY0939-
DOCK_SOURCE_NAMENMT-TY0939-
DOCK_SOURCE_NAMENMT-TY0939-
DOCK_SOURCE_NAMENMT-TY0939-
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_RINGS2.000000-
DOCK_SOURCE_TPSA195.550000-
DOCK_SOURCE_TPSA195.810000-
DOCK_SOURCE_TPSA195.550000-
DOCK_SOURCE_TPSA195.550000-
DOCK_SOURCE_TPSA195.550000-
DOCK_SOURCE_TPSA195.810000-
DOCK_SOURCE_TPSA195.550000-
DOCK_SOURCE_TPSA195.810000-
DOCK_SOURCE_TPSA195.550000-
DOCK_STRAIN_DELTA74.217100-
DOCK_STRAIN_DELTA74.597972-
DOCK_STRAIN_DELTA84.587121-
DOCK_STRAIN_DELTA69.814883-
DOCK_STRAIN_DELTA76.728071-
DOCK_STRAIN_DELTA78.836559-
DOCK_STRAIN_DELTA72.869595-
DOCK_STRAIN_DELTA71.408523-
DOCK_STRAIN_DELTA83.236294-
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_STRAIN_OK0-
DOCK_TARGETT04-
DOCK_TARGETT10-
DOCK_TARGETT06-
DOCK_TARGETT03-
DOCK_TARGETT05-
DOCK_TARGETT02-
DOCK_TARGETT21-
DOCK_TARGETT15-
DOCK_TARGETT09-
EXACT_MASS402.01726614409Da
FORMULAC12H12N5O7S2+-
HBA8-
HBD5-
LOGP0.12919999999999998-
MOL_WEIGHT402.39000000000016g/mol
QED_SCORE0.2410285514436822-
ROTATABLE_BONDS7-
TPSA195.55A^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
T04 T04 selection_import_t04 1
native pose available
 0.47311557931133086 -19.2367 12 0.63 - Best pose
T09 T09 selection_import_t09 1
native pose available
 1.415578661134894 -26.6288 10 0.48 - Best pose
T03 T03 selection_import_t03 1
native pose available
 1.7236615503669714 -30.1239 11 0.55 - Best pose
T02 T02 selection_import_t02 1
native pose available
 2.2523504511266683 -20.4416 12 0.57 - Best pose
T05 T05 selection_import_t05 1
native pose available
 3.331173736035127 -26.9067 10 0.59 - Best pose
T06 T06 selection_import_t06 1
native pose available
 3.4700047251715773 -20.3514 14 0.67 - Best pose
T15 T15 selection_import_t15 1
native pose available
 3.506483242040409 -22.2104 10 0.77 - Best pose
T10 T10 selection_import_t10 1
native pose available
 5.5461368627814105 -17.3373 17 1.00 - Best pose
T21 T21 selection_import_t21 1
native pose available
 6.810864659394439 -24.4372 14 1.00 - Best pose
T04 — T04 1 poses · report selection_import_t04
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
347 0.47311557931133086 -0.935109 -19.2367 4 13 12 0.63 0.17 0.40 0.40 - no geometry warning; 9 clashes; 1 protein contact clash; 1 cofactor-context clash; high strain Δ 78.8 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
322 1.415578661134894 -1.03243 -26.6288 12 15 10 0.48 0.00 0.17 0.17 - no geometry warning; 12 clashes; 6 protein contact clashes; high strain Δ 83.2 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
374 1.7236615503669714 -1.05315 -30.1239 8 13 11 0.55 0.29 0.20 0.20 - no geometry warning; 9 clashes; 1 protein clash; high strain Δ 69.8 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
380 2.2523504511266683 -1.00941 -20.4416 7 16 12 0.57 0.00 0.20 0.20 - no geometry warning; 10 clashes; 1 protein clash; high strain Δ 76.7 Open 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
298 3.331173736035127 -1.11268 -26.9067 10 14 10 0.59 0.43 0.50 0.60 - no geometry warning; 8 clashes; 2 protein clashes; 1 cofactor-context clash; high strain Δ 74.6 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
327 3.4700047251715773 -0.87606 -20.3514 3 16 14 0.67 0.20 0.25 0.25 - no geometry warning; 10 clashes; 2 protein clashes; high strain Δ 74.2 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
445 3.506483242040409 -0.904121 -22.2104 13 16 10 0.77 - - - - no geometry warning; 8 clashes; 2 protein clashes; high strain Δ 71.4 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
276 5.5461368627814105 -0.989799 -17.3373 15 17 17 1.00 0.85 0.82 0.82 - no geometry warning; 10 clashes; 3 protein clashes; high strain Δ 84.6 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
339 6.810864659394439 -0.970214 -24.4372 16 15 14 1.00 0.92 0.89 0.88 - no geometry warning; 9 clashes; 5 protein clashes; high strain Δ 72.9 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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