FAIRMol

NMT-TY0541

ID 519

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

SMILES: CC(=O)Nc1ccc(S(=O)(=O)Nc2c(N)nc(N)[nH]c2=O)cc1

Formula: C12H14N6O4S | MW: 338.34900000000005

LogP: -0.3065000000000009 | TPSA: 173.05999999999997

HBA/HBD: 7/5 | RotB: 4

InChIKey: IGEBWBSGSKTHHU-UHFFFAOYSA-N

Recognized patterns

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

Bio motif

ATP mimic pyrimidine Hinge binder (C=O-NH) Hinge binder (NH-C=O) 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 Amide Primary amine ×2 Secondary amine Sulfonamide

Ring system

Benzene Pyrimidine

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.142840-
DOCK_BASE_INTER_RANK-1.254100-
DOCK_BASE_INTER_RANK-1.305130-
DOCK_BASE_INTER_RANK-1.119400-
DOCK_BASE_INTER_RANK-1.407900-
DOCK_BASE_INTER_RANK-1.097210-
DOCK_BASE_INTER_RANK-1.056100-
DOCK_BASE_INTER_RANK-0.995394-
DOCK_BASE_INTER_RANK-1.478310-
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_COUNT8.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT11.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT10.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT23.000000-
DOCK_EXPERIMENTT01-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT04-
DOCK_EXPERIMENTT06-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT17-
DOCK_EXPERIMENTT22-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID3-
DOCK_EXPERIMENT_ID4-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID8-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID11-
DOCK_EXPERIMENT_ID17-
DOCK_EXPERIMENT_ID22-
DOCK_FINAL_RANK2.944050-
DOCK_FINAL_RANK2.507644-
DOCK_FINAL_RANK1.310944-
DOCK_FINAL_RANK1.084865-
DOCK_FINAL_RANK1.056559-
DOCK_FINAL_RANK2.536963-
DOCK_FINAL_RANK4.363777-
DOCK_FINAL_RANK1.113136-
DOCK_FINAL_RANK4.247260-
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:ALA241-
DOCK_IFP::A:ALA341-
DOCK_IFP::A:ALA401-
DOCK_IFP::A:ALA401-
DOCK_IFP::A:ALA481-
DOCK_IFP::A:ALA491-
DOCK_IFP::A:ALA701-
DOCK_IFP::A:ALA961-
DOCK_IFP::A:ARG1001-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG291-
DOCK_IFP::A:ARG3611-
DOCK_IFP::A:ARG591-
DOCK_IFP::A:ARG971-
DOCK_IFP::A:ASN1251-
DOCK_IFP::A:ASN411-
DOCK_IFP::A:ASP1271-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP541-
DOCK_IFP::A:ASP681-
DOCK_IFP::A:CYS3751-
DOCK_IFP::A:GLN1241-
DOCK_IFP::A:GLN421-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLU431-
DOCK_IFP::A:GLU731-
DOCK_IFP::A:GLY2251-
DOCK_IFP::A:GLY2291-
DOCK_IFP::A:GLY231-
DOCK_IFP::A:GLY251-
DOCK_IFP::A:GLY3761-
DOCK_IFP::A:GLY471-
DOCK_IFP::A:GLY711-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS2411-
DOCK_IFP::A:HIS3591-
DOCK_IFP::A:HIS4281-
DOCK_IFP::A:ILE1261-
DOCK_IFP::A:ILE1601-
DOCK_IFP::A:ILE461-
DOCK_IFP::A:ILE471-
DOCK_IFP::A:ILE481-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:LEU3321-
DOCK_IFP::A:LEU3341-
DOCK_IFP::A:LEU391-
DOCK_IFP::A:LEU901-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LEU951-
DOCK_IFP::A:LEU971-
DOCK_IFP::A:LYS1981-
DOCK_IFP::A:LYS261-
DOCK_IFP::A:LYS571-
DOCK_IFP::A:LYS901-
DOCK_IFP::A:LYS951-
DOCK_IFP::A:MET3331-
DOCK_IFP::A:MET531-
DOCK_IFP::A:MET551-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE1351-
DOCK_IFP::A:PHE1801-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE1981-
DOCK_IFP::A:PHE2301-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE381-
DOCK_IFP::A:PHE511-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE581-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:PHE941-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO501-
DOCK_IFP::A:PRO931-
DOCK_IFP::A:SER1111-
DOCK_IFP::A:SER221-
DOCK_IFP::A:SER2271-
DOCK_IFP::A:SER271-
DOCK_IFP::A:SER281-
DOCK_IFP::A:SER3641-
DOCK_IFP::A:SER951-
DOCK_IFP::A:THR1371-
DOCK_IFP::A:THR1841-
DOCK_IFP::A:THR3601-
DOCK_IFP::A:THR3741-
DOCK_IFP::A:THR441-
DOCK_IFP::A:THR541-
DOCK_IFP::A:THR691-
DOCK_IFP::A:THR711-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1661-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR341-
DOCK_IFP::A:TYR571-
DOCK_IFP::A:TYR981-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1361-
DOCK_IFP::A:VAL1871-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL321-
DOCK_IFP::A:VAL331-
DOCK_IFP::A:VAL3621-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ARG481-
DOCK_IFP::B:ASP521-
DOCK_IFP::B:GLY1571-
DOCK_IFP::B:ILE1821-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:LEU941-
DOCK_IFP::B:MET531-
DOCK_IFP::B:MET791-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:THR1801-
DOCK_IFP::B:THR831-
DOCK_IFP::B:TRP471-
DOCK_IFP::B:VAL1561-
DOCK_IFP::B:VAL491-
DOCK_IFP::B:VAL871-
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_OVERLAP0.648710-
DOCK_MAX_CLASH_OVERLAP0.660070-
DOCK_MAX_CLASH_OVERLAP0.691713-
DOCK_MAX_CLASH_OVERLAP0.662196-
DOCK_MAX_CLASH_OVERLAP0.662173-
DOCK_MAX_CLASH_OVERLAP0.648687-
DOCK_MAX_CLASH_OVERLAP0.660065-
DOCK_MAX_CLASH_OVERLAP0.660165-
DOCK_MAX_CLASH_OVERLAP0.660106-
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_RANK2.899834-
DOCK_PRE_RANK2.477874-
DOCK_PRE_RANK1.250968-
DOCK_PRE_RANK1.000862-
DOCK_PRE_RANK1.017013-
DOCK_PRE_RANK2.491998-
DOCK_PRE_RANK4.314177-
DOCK_PRE_RANK1.056922-
DOCK_PRE_RANK4.147781-
DOCK_PRIMARY_POSE_ID351-
DOCK_PRIMARY_POSE_ID1693-
DOCK_PRIMARY_POSE_ID2339-
DOCK_PRIMARY_POSE_ID3669-
DOCK_PRIMARY_POSE_ID5013-
DOCK_PRIMARY_POSE_ID5678-
DOCK_PRIMARY_POSE_ID7056-
DOCK_PRIMARY_POSE_ID11169-
DOCK_PRIMARY_POSE_ID14509-
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_t04-
DOCK_REPORT_IDselection_import_t06-
DOCK_REPORT_IDselection_import_t08-
DOCK_REPORT_IDselection_import_t09-
DOCK_REPORT_IDselection_import_t11-
DOCK_REPORT_IDselection_import_t17-
DOCK_REPORT_IDselection_import_t22-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ARG29;A:GLU31;A:ILE8;A:LEU23;A:LEU28;A:NAP201;A:PHE135;A:PHE180;A:PHE32;A:PHE35;A:PRO27;A:THR137;A:TYR122;A:TYR34;A:VAL116;A:VAL136;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ARG97;A:LEU94;A:LYS57;A:LYS90;A:LYS95;A:MET53;A:PHE56;A:PHE91;A:PRO50;A:PRO93;A:THR54-
DOCK_RESIDUE_CONTACTSA:ARG17;A:GLY225;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:LYS198;A:NDP302;A:PHE113;A:SER111;A:SER227;A:TYR194;D:ARG287-
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:THR184;A:TYR166;A:TYR57;A:VAL32;A:VAL33-
DOCK_RESIDUE_CONTACTSA:ALA96;A:ARG14;A:ASP161;A:LEU208;A:NAP301;A:PHE97;A:PRO210;A:SER95;A:TYR174;A:TYR98-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:ARG48;B:ASP52;B:GLY157;B:ILE182;B:ILE45;B:LEU94;B:MET53;B:MET79;B:PHE56;B:THR180;B:THR83;B:TRP47;B:VAL156;B:VAL49;B:VAL87-
DOCK_RESIDUE_CONTACTSA:ALA40;A:ASN125;A:ASP127;A:GLN124;A:HIS144;A:ILE126;A:ILE48;A:LEU95;A:PHE189;A:PHE190;A:PHE51;A:PHE74;A:THR71;A:VAL187;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSA:ARG361;A:CYS375;A:GLY229;A:GLY376;A:HIS359;A:HIS428;A:LEU332;A:LEU334;A:MET333;A:PHE198;A:PHE230;A:SER364;A:THR360;A:THR374;A:VAL362-
DOCK_RESIDUE_CONTACTSA:ALA24;A:ALA40;A:ALA48;A:ALA49;A:ALA70;A:ASN41;A:ASP68;A:GLN42;A:GLU43;A:GLU73;A:GLY23;A:GLY25;A:GLY47;A:GLY71;A:ILE46;A:LEU39;A:LYS26;A:PHE38;A:SER22;A:SER27;A:SER28;A:THR44;A:THR69-
DOCK_SCAFFOLDO=c1[nH]cncc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDO=c1[nH]cncc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDO=S(=O)(Nc1cncnc1)c1ccccc1-
DOCK_SCAFFOLDO=S(=O)(Nc1cncnc1)c1ccccc1-
DOCK_SCAFFOLDO=S(=O)(Nc1cncnc1)c1ccccc1-
DOCK_SCAFFOLDO=c1[nH]cncc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDO=c1[nH]cncc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDO=c1[nH]cncc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDO=c1[nH]cncc1NS(=O)(=O)c1ccccc1-
DOCK_SCORE-20.562800-
DOCK_SCORE-29.501900-
DOCK_SCORE-28.490000-
DOCK_SCORE-19.783900-
DOCK_SCORE-31.330600-
DOCK_SCORE-19.346900-
DOCK_SCORE-24.201800-
DOCK_SCORE-20.813400-
DOCK_SCORE-27.612200-
DOCK_SCORE_INTER-26.285400-
DOCK_SCORE_INTER-28.844300-
DOCK_SCORE_INTER-30.018000-
DOCK_SCORE_INTER-25.746100-
DOCK_SCORE_INTER-32.381800-
DOCK_SCORE_INTER-25.235900-
DOCK_SCORE_INTER-24.290300-
DOCK_SCORE_INTER-22.894100-
DOCK_SCORE_INTER-34.001100-
DOCK_SCORE_INTER_KCAL-6.278163-
DOCK_SCORE_INTER_KCAL-6.889346-
DOCK_SCORE_INTER_KCAL-7.169679-
DOCK_SCORE_INTER_KCAL-6.149353-
DOCK_SCORE_INTER_KCAL-7.734263-
DOCK_SCORE_INTER_KCAL-6.027494-
DOCK_SCORE_INTER_KCAL-5.801641-
DOCK_SCORE_INTER_KCAL-5.468164-
DOCK_SCORE_INTER_KCAL-8.121027-
DOCK_SCORE_INTER_NORM-1.142840-
DOCK_SCORE_INTER_NORM-1.254100-
DOCK_SCORE_INTER_NORM-1.305130-
DOCK_SCORE_INTER_NORM-1.119400-
DOCK_SCORE_INTER_NORM-1.407900-
DOCK_SCORE_INTER_NORM-1.097210-
DOCK_SCORE_INTER_NORM-1.056100-
DOCK_SCORE_INTER_NORM-0.995394-
DOCK_SCORE_INTER_NORM-1.478310-
DOCK_SCORE_INTRA5.722600-
DOCK_SCORE_INTRA-0.657585-
DOCK_SCORE_INTRA1.528010-
DOCK_SCORE_INTRA5.962210-
DOCK_SCORE_INTRA1.051160-
DOCK_SCORE_INTRA5.888970-
DOCK_SCORE_INTRA0.083379-
DOCK_SCORE_INTRA2.080660-
DOCK_SCORE_INTRA6.388810-
DOCK_SCORE_INTRA_KCAL1.366820-
DOCK_SCORE_INTRA_KCAL-0.157062-
DOCK_SCORE_INTRA_KCAL0.364959-
DOCK_SCORE_INTRA_KCAL1.424050-
DOCK_SCORE_INTRA_KCAL0.251065-
DOCK_SCORE_INTRA_KCAL1.406557-
DOCK_SCORE_INTRA_KCAL0.019915-
DOCK_SCORE_INTRA_KCAL0.496957-
DOCK_SCORE_INTRA_KCAL1.525942-
DOCK_SCORE_INTRA_NORM0.248809-
DOCK_SCORE_INTRA_NORM-0.028591-
DOCK_SCORE_INTRA_NORM0.066435-
DOCK_SCORE_INTRA_NORM0.259227-
DOCK_SCORE_INTRA_NORM0.045703-
DOCK_SCORE_INTRA_NORM0.256042-
DOCK_SCORE_INTRA_NORM0.003625-
DOCK_SCORE_INTRA_NORM0.090464-
DOCK_SCORE_INTRA_NORM0.277774-
DOCK_SCORE_KCAL-4.911343-
DOCK_SCORE_KCAL-7.046411-
DOCK_SCORE_KCAL-6.804723-
DOCK_SCORE_KCAL-4.725305-
DOCK_SCORE_KCAL-7.483188-
DOCK_SCORE_KCAL-4.620930-
DOCK_SCORE_KCAL-5.780503-
DOCK_SCORE_KCAL-4.971197-
DOCK_SCORE_KCAL-6.595064-
DOCK_SCORE_NORM-0.894034-
DOCK_SCORE_NORM-1.282690-
DOCK_SCORE_NORM-1.238700-
DOCK_SCORE_NORM-0.860169-
DOCK_SCORE_NORM-1.362200-
DOCK_SCORE_NORM-0.841171-
DOCK_SCORE_NORM-1.052250-
DOCK_SCORE_NORM-0.904930-
DOCK_SCORE_NORM-1.200530-
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_RESTR0.005180-
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_NORM0.000225-
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_FILET04_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET06_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET08_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET09_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET11_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET17_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET22_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC12H14N6O4S-
DOCK_SOURCE_FORMULAC12H14N6O4S-
DOCK_SOURCE_FORMULAC12H14N6O4S-
DOCK_SOURCE_FORMULAC12H14N6O4S-
DOCK_SOURCE_FORMULAC12H14N6O4S-
DOCK_SOURCE_FORMULAC12H14N6O4S-
DOCK_SOURCE_FORMULAC12H14N6O4S-
DOCK_SOURCE_FORMULAC12H14N6O4S-
DOCK_SOURCE_FORMULAC12H14N6O4S-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
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_ATOMS23.000000-
DOCK_SOURCE_HEAVY_ATOMS23.000000-
DOCK_SOURCE_HEAVY_ATOMS23.000000-
DOCK_SOURCE_HEAVY_ATOMS23.000000-
DOCK_SOURCE_HEAVY_ATOMS23.000000-
DOCK_SOURCE_HEAVY_ATOMS23.000000-
DOCK_SOURCE_HEAVY_ATOMS23.000000-
DOCK_SOURCE_HEAVY_ATOMS23.000000-
DOCK_SOURCE_HEAVY_ATOMS23.000000-
DOCK_SOURCE_LOGP-0.306500-
DOCK_SOURCE_LOGP-0.306500-
DOCK_SOURCE_LOGP0.105800-
DOCK_SOURCE_LOGP0.105800-
DOCK_SOURCE_LOGP0.105800-
DOCK_SOURCE_LOGP-0.306500-
DOCK_SOURCE_LOGP-0.306500-
DOCK_SOURCE_LOGP-0.306500-
DOCK_SOURCE_LOGP-0.306500-
DOCK_SOURCE_MW338.349000-
DOCK_SOURCE_MW338.349000-
DOCK_SOURCE_MW338.349000-
DOCK_SOURCE_MW338.349000-
DOCK_SOURCE_MW338.349000-
DOCK_SOURCE_MW338.349000-
DOCK_SOURCE_MW338.349000-
DOCK_SOURCE_MW338.349000-
DOCK_SOURCE_MW338.349000-
DOCK_SOURCE_NAMENMT-TY0541-
DOCK_SOURCE_NAMENMT-TY0541-
DOCK_SOURCE_NAMENMT-TY0541-
DOCK_SOURCE_NAMENMT-TY0541-
DOCK_SOURCE_NAMENMT-TY0541-
DOCK_SOURCE_NAMENMT-TY0541-
DOCK_SOURCE_NAMENMT-TY0541-
DOCK_SOURCE_NAMENMT-TY0541-
DOCK_SOURCE_NAMENMT-TY0541-
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_TPSA173.060000-
DOCK_SOURCE_TPSA173.060000-
DOCK_SOURCE_TPSA173.320000-
DOCK_SOURCE_TPSA173.320000-
DOCK_SOURCE_TPSA173.320000-
DOCK_SOURCE_TPSA173.060000-
DOCK_SOURCE_TPSA173.060000-
DOCK_SOURCE_TPSA173.060000-
DOCK_SOURCE_TPSA173.060000-
DOCK_STRAIN_DELTA31.846372-
DOCK_STRAIN_DELTA23.396201-
DOCK_STRAIN_DELTA39.454369-
DOCK_STRAIN_DELTA49.572478-
DOCK_STRAIN_DELTA29.326110-
DOCK_STRAIN_DELTA32.236859-
DOCK_STRAIN_DELTA34.577204-
DOCK_STRAIN_DELTA37.735431-
DOCK_STRAIN_DELTA55.602172-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT01-
DOCK_TARGETT03-
DOCK_TARGETT04-
DOCK_TARGETT06-
DOCK_TARGETT08-
DOCK_TARGETT09-
DOCK_TARGETT11-
DOCK_TARGETT17-
DOCK_TARGETT22-
EXACT_MASS338.07972392799996Da
FORMULAC12H14N6O4S-
HBA7-
HBD5-
LOGP-0.3065000000000009-
MOL_WEIGHT338.34900000000005g/mol
QED_SCORE0.5081281451350311-
ROTATABLE_BONDS4-
TPSA173.05999999999997A^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
T08 T08 selection_import_t08 1
native pose available
 1.0565588024106063 -31.3306 9 0.47 - Best pose
T06 T06 selection_import_t06 1
native pose available
 1.0848647482644131 -19.7839 15 0.71 - Best pose
T17 T17 selection_import_t17 1
native pose available
 1.1131363785864183 -20.8134 8 0.67 - Best pose
T04 T04 selection_import_t04 1
native pose available
 1.3109441700977569 -28.49 13 0.68 - Best pose
T03 T03 selection_import_t03 1
native pose available
 2.507643872441264 -29.5019 7 0.35 - Best pose
T09 T09 selection_import_t09 1
native pose available
 2.5369634862341512 -19.3469 12 0.57 - Best pose
T01 T01 selection_import_t01 1
native pose available
 2.9440503822357695 -20.5628 11 0.52 - Best pose
T22 T22 selection_import_t22 1
native pose available
 4.247260498455184 -27.6122 13 0.62 - Best pose
T11 T11 selection_import_t11 1
native pose available
 4.363777071020779 -24.2018 9 0.50 - Best 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
272 1.0565588024106063 -1.4079 -31.3306 13 10 9 0.47 0.83 0.80 0.80 - no geometry warning; 6 clashes; 1 protein clash; 8 cofactor-context clashes; moderate strain Δ 29.3 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
283 1.0848647482644131 -1.1194 -19.7839 10 17 15 0.71 0.80 1.00 1.00 - no geometry warning; 7 clashes; 8 protein contact clashes; high strain Δ 49.6 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
326 1.1131363785864183 -0.995394 -20.8134 11 15 8 0.67 1.00 1.00 1.00 - no geometry warning; 7 clashes; 7 protein contact clashes; high strain Δ 37.7 Open 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
306 1.3109441700977569 -1.30513 -28.49 8 13 13 0.68 0.83 0.80 0.80 - no geometry warning; 7 clashes; 1 protein clash; 2 cofactor-context clashes; high strain Δ 39.5 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
338 2.507643872441264 -1.2541 -29.5019 11 11 7 0.35 0.29 0.20 0.20 - no geometry warning; 7 clashes; 2 protein clashes; moderate strain Δ 23.4 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
260 2.5369634862341512 -1.09721 -19.3469 9 17 12 0.57 0.14 0.33 0.33 - no geometry warning; 9 clashes; 1 protein clash; high strain Δ 32.2 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
351 2.9440503822357695 -1.14284 -20.5628 11 18 11 0.52 0.40 0.40 0.40 - no geometry warning; 8 clashes; 2 protein clashes; high strain Δ 31.8 Open pose
T22 — T22 1 poses · report selection_import_t22
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
271 4.247260498455184 -1.47831 -27.6122 16 23 13 0.62 0.27 0.27 0.36 - no geometry warning; 6 clashes; 2 protein clashes; high strain Δ 55.6 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
282 4.363777071020779 -1.0561 -24.2018 7 16 9 0.50 0.20 0.20 0.25 - no geometry warning; 8 clashes; 3 protein clashes; high strain Δ 34.6 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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