FAIRMol

NMT-TY0566

ID 1408

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

SMILES: Nc1ccc(S(=O)(=O)Nc2cnc(N)nc2N)cc1

Formula: C10H12N6O2S | MW: 280.313

LogP: 0.02399999999999991 | TPSA: 150.01

HBA/HBD: 7/4 | RotB: 3

InChIKey: DAQAZALVGMXFMD-UHFFFAOYSA-N

Recognized patterns

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

Bio motif

ATP mimic pyrimidine Sulfonamide bioisostere H-bond acceptor N ×2 H-bond acceptor O ×2 H-bond donor ×4 Gatekeeper aromatic Ionizable base ×3

Functional group

Primary amine ×3 Sulfonamide

Ring system

Benzene Pyrimidine

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.517370-
DOCK_BASE_INTER_RANK-1.409900-
DOCK_BASE_INTER_RANK-1.634390-
DOCK_BASE_INTER_RANK-1.351660-
DOCK_BASE_INTER_RANK-1.347350-
DOCK_BASE_INTER_RANK-1.253920-
DOCK_BASE_INTER_RANK-1.269370-
DOCK_BASE_INTER_RANK-1.177780-
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_COUNT7.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT04-
DOCK_EXPERIMENTT05-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENTT17-
DOCK_EXPERIMENT_ID3-
DOCK_EXPERIMENT_ID4-
DOCK_EXPERIMENT_ID5-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID11-
DOCK_EXPERIMENT_ID15-
DOCK_EXPERIMENT_ID16-
DOCK_EXPERIMENT_ID17-
DOCK_FINAL_RANK3.533921-
DOCK_FINAL_RANK-0.126981-
DOCK_FINAL_RANK3.365645-
DOCK_FINAL_RANK3.381032-
DOCK_FINAL_RANK4.003073-
DOCK_FINAL_RANK1.561849-
DOCK_FINAL_RANK3.819656-
DOCK_FINAL_RANK1.810959-
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:ALA1821-
DOCK_IFP::A:ALA2091-
DOCK_IFP::A:ALA321-
DOCK_IFP::A:ALA3651-
DOCK_IFP::A:ALA401-
DOCK_IFP::A:ALA671-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG2871-
DOCK_IFP::A:ARG3311-
DOCK_IFP::A:ARG481-
DOCK_IFP::A:ASN1251-
DOCK_IFP::A:ASN2081-
DOCK_IFP::A:ASP1811-
DOCK_IFP::A:ASP521-
DOCK_IFP::A:FAD5011-
DOCK_IFP::A:GLN1241-
DOCK_IFP::A:GLY1571-
DOCK_IFP::A:GLY2141-
DOCK_IFP::A:GLY2151-
DOCK_IFP::A:GLY2161-
DOCK_IFP::A:GLY2251-
DOCK_IFP::A:GLY2251-
DOCK_IFP::A:GLY2861-
DOCK_IFP::A:GLY391-
DOCK_IFP::A:GLY411-
DOCK_IFP::A:GLY661-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS2411-
DOCK_IFP::A:HIS2411-
DOCK_IFP::A:ILE1261-
DOCK_IFP::A:ILE1821-
DOCK_IFP::A:ILE1991-
DOCK_IFP::A:ILE451-
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:LEU3321-
DOCK_IFP::A:LEU3341-
DOCK_IFP::A:LEU731-
DOCK_IFP::A:LYS1981-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:MET1831-
DOCK_IFP::A:MET3331-
DOCK_IFP::A:MET531-
DOCK_IFP::A:MET701-
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:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE1981-
DOCK_IFP::A:PHE2301-
DOCK_IFP::A:PHE511-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:PRO2241-
DOCK_IFP::A:SER1111-
DOCK_IFP::A:SER1111-
DOCK_IFP::A:SER2181-
DOCK_IFP::A:SER2271-
DOCK_IFP::A:SER2271-
DOCK_IFP::A:SER3641-
DOCK_IFP::A:THR2171-
DOCK_IFP::A:THR3741-
DOCK_IFP::A:TRP471-
DOCK_IFP::A:TYR1621-
DOCK_IFP::A:TYR1911-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR2101-
DOCK_IFP::A:TYR691-
DOCK_IFP::A:VAL1561-
DOCK_IFP::A:VAL1871-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL301-
DOCK_IFP::A:VAL311-
DOCK_IFP::A:VAL3661-
DOCK_IFP::A:VAL491-
DOCK_IFP::A:VAL881-
DOCK_IFP::B:ALA2091-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ALA671-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:ASN2081-
DOCK_IFP::B:ASP521-
DOCK_IFP::B:GLY1571-
DOCK_IFP::B:GLY2141-
DOCK_IFP::B:GLY2151-
DOCK_IFP::B:GLY661-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:LEU731-
DOCK_IFP::B:LEU941-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:LYS891-
DOCK_IFP::B:MET531-
DOCK_IFP::B:MET701-
DOCK_IFP::B:PHE551-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PRO2121-
DOCK_IFP::B:PRO2131-
DOCK_IFP::B:SER441-
DOCK_IFP::B:SER861-
DOCK_IFP::B:THR1801-
DOCK_IFP::B:THR831-
DOCK_IFP::B:TYR1621-
DOCK_IFP::B:TYR2101-
DOCK_IFP::B:TYR691-
DOCK_IFP::B:VAL1561-
DOCK_IFP::B:VAL301-
DOCK_IFP::B:VAL311-
DOCK_IFP::B:VAL871-
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_MAX_CLASH_OVERLAP0.677168-
DOCK_MAX_CLASH_OVERLAP0.656392-
DOCK_MAX_CLASH_OVERLAP0.677208-
DOCK_MAX_CLASH_OVERLAP0.677144-
DOCK_MAX_CLASH_OVERLAP0.656406-
DOCK_MAX_CLASH_OVERLAP0.677174-
DOCK_MAX_CLASH_OVERLAP0.677168-
DOCK_MAX_CLASH_OVERLAP0.677226-
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_RANK3.510845-
DOCK_PRE_RANK-0.153863-
DOCK_PRE_RANK3.349254-
DOCK_PRE_RANK3.357581-
DOCK_PRE_RANK3.981369-
DOCK_PRE_RANK1.535996-
DOCK_PRE_RANK3.794161-
DOCK_PRE_RANK1.787615-
DOCK_PRIMARY_POSE_ID1696-
DOCK_PRIMARY_POSE_ID2345-
DOCK_PRIMARY_POSE_ID2977-
DOCK_PRIMARY_POSE_ID5683-
DOCK_PRIMARY_POSE_ID7062-
DOCK_PRIMARY_POSE_ID9895-
DOCK_PRIMARY_POSE_ID10547-
DOCK_PRIMARY_POSE_ID11172-
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_t03-
DOCK_REPORT_IDselection_import_t04-
DOCK_REPORT_IDselection_import_t05-
DOCK_REPORT_IDselection_import_t09-
DOCK_REPORT_IDselection_import_t11-
DOCK_REPORT_IDselection_import_t15-
DOCK_REPORT_IDselection_import_t16-
DOCK_REPORT_IDselection_import_t17-
DOCK_RESIDUE_CONTACTSA:ALA32;A:ARG48;A:ASP52;A:GLY157;A:ILE182;A:ILE45;A:MET53;A:NDP301;A:PHE56;A:TRP47;A:TYR162;A:VAL156;A:VAL30;A:VAL31;A:VAL49-
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:ALA182;A:ARG17;A:ASP181;A:GLY225;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:MET183;A:NDP302;A:PHE113;A:PRO224;A:SER111;A:SER227;A:TYR191;A:TYR194;D:ARG287-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:ASP52;B:GLY157;B:ILE45;B:LEU94;B:MET53;B:PHE55;B:PHE56;B:SER44;B:SER86;B:THR180;B:THR83;B:TYR162;B:VAL156;B:VAL30;B:VAL31;B:VAL87-
DOCK_RESIDUE_CONTACTSA:ALA40;A:ASN125;A:GLN124;A:GLY216;A:GLY39;A:GLY41;A:HIS144;A:ILE126;A:PHE189;A:PHE190;A:PHE51;A:PHE74;A:SER218;A:THR217;A:VAL187;A:VAL188;A:VAL221-
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_RESIDUE_CONTACTSA:ALA209;A:ALA67;A:ALA90;A:ASN208;A:GLY214;A:GLY215;A:GLY66;A:LEU73;A:LYS211;A:LYS89;A:MET70;A:PRO212;A:PRO213;A:TYR210;A:TYR69;A:VAL88-
DOCK_RESIDUE_CONTACTSA:ALA365;A:ARG287;A:ARG331;A:FAD501;A:GLY286;A:ILE199;A:LEU332;A:LEU334;A:MET333;A:PHE198;A:PHE230;A:SER364;A:THR374;A:VAL366-
DOCK_SCAFFOLDO=S(=O)(Nc1cncnc1)c1ccccc1-
DOCK_SCAFFOLDO=S(=O)(Nc1cncnc1)c1ccccc1-
DOCK_SCAFFOLDO=S(=O)(Nc1cncnc1)c1ccccc1-
DOCK_SCAFFOLDO=S(=O)(Nc1cncnc1)c1ccccc1-
DOCK_SCAFFOLDO=S(=O)(Nc1cncnc1)c1ccccc1-
DOCK_SCAFFOLDO=S(=O)(Nc1cncnc1)c1ccccc1-
DOCK_SCAFFOLDO=S(=O)(Nc1cncnc1)c1ccccc1-
DOCK_SCAFFOLDO=S(=O)(Nc1cncnc1)c1ccccc1-
DOCK_SCORE-27.376500-
DOCK_SCORE-25.199900-
DOCK_SCORE-30.910400-
DOCK_SCORE-24.762100-
DOCK_SCORE-23.662600-
DOCK_SCORE-19.503900-
DOCK_SCORE-21.451600-
DOCK_SCORE-21.587500-
DOCK_SCORE_INTER-28.830000-
DOCK_SCORE_INTER-26.788100-
DOCK_SCORE_INTER-31.053500-
DOCK_SCORE_INTER-25.681600-
DOCK_SCORE_INTER-25.599600-
DOCK_SCORE_INTER-23.824600-
DOCK_SCORE_INTER-24.118000-
DOCK_SCORE_INTER-22.377800-
DOCK_SCORE_INTER_KCAL-6.885930-
DOCK_SCORE_INTER_KCAL-6.398231-
DOCK_SCORE_INTER_KCAL-7.417004-
DOCK_SCORE_INTER_KCAL-6.133947-
DOCK_SCORE_INTER_KCAL-6.114362-
DOCK_SCORE_INTER_KCAL-5.690410-
DOCK_SCORE_INTER_KCAL-5.760488-
DOCK_SCORE_INTER_KCAL-5.344848-
DOCK_SCORE_INTER_NORM-1.517370-
DOCK_SCORE_INTER_NORM-1.409900-
DOCK_SCORE_INTER_NORM-1.634390-
DOCK_SCORE_INTER_NORM-1.351660-
DOCK_SCORE_INTER_NORM-1.347350-
DOCK_SCORE_INTER_NORM-1.253920-
DOCK_SCORE_INTER_NORM-1.269370-
DOCK_SCORE_INTER_NORM-1.177780-
DOCK_SCORE_INTRA1.453440-
DOCK_SCORE_INTRA1.588120-
DOCK_SCORE_INTRA0.143061-
DOCK_SCORE_INTRA0.919494-
DOCK_SCORE_INTRA1.099700-
DOCK_SCORE_INTRA4.320660-
DOCK_SCORE_INTRA2.187860-
DOCK_SCORE_INTRA0.790289-
DOCK_SCORE_INTRA_KCAL0.347148-
DOCK_SCORE_INTRA_KCAL0.379316-
DOCK_SCORE_INTRA_KCAL0.034170-
DOCK_SCORE_INTRA_KCAL0.219617-
DOCK_SCORE_INTRA_KCAL0.262659-
DOCK_SCORE_INTRA_KCAL1.031972-
DOCK_SCORE_INTRA_KCAL0.522562-
DOCK_SCORE_INTRA_KCAL0.188757-
DOCK_SCORE_INTRA_NORM0.076497-
DOCK_SCORE_INTRA_NORM0.083585-
DOCK_SCORE_INTRA_NORM0.007530-
DOCK_SCORE_INTRA_NORM0.048394-
DOCK_SCORE_INTRA_NORM0.057879-
DOCK_SCORE_INTRA_NORM0.227403-
DOCK_SCORE_INTRA_NORM0.115150-
DOCK_SCORE_INTRA_NORM0.041594-
DOCK_SCORE_KCAL-6.538768-
DOCK_SCORE_KCAL-6.018895-
DOCK_SCORE_KCAL-7.382825-
DOCK_SCORE_KCAL-5.914329-
DOCK_SCORE_KCAL-5.651717-
DOCK_SCORE_KCAL-4.658428-
DOCK_SCORE_KCAL-5.123629-
DOCK_SCORE_KCAL-5.156088-
DOCK_SCORE_NORM-1.440870-
DOCK_SCORE_NORM-1.326310-
DOCK_SCORE_NORM-1.626860-
DOCK_SCORE_NORM-1.303270-
DOCK_SCORE_NORM-1.245400-
DOCK_SCORE_NORM-1.026520-
DOCK_SCORE_NORM-1.129030-
DOCK_SCORE_NORM-1.136190-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.837340-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.478575-
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_NORM0.044070-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.025188-
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_FILET03_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET04_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_FILET11_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET15_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET16_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET17_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC10H12N6O2S-
DOCK_SOURCE_FORMULAC10H12N6O2S-
DOCK_SOURCE_FORMULAC10H12N6O2S-
DOCK_SOURCE_FORMULAC10H12N6O2S-
DOCK_SOURCE_FORMULAC10H12N6O2S-
DOCK_SOURCE_FORMULAC10H12N6O2S-
DOCK_SOURCE_FORMULAC10H12N6O2S-
DOCK_SOURCE_FORMULAC10H12N6O2S-
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_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HEAVY_ATOMS19.000000-
DOCK_SOURCE_HEAVY_ATOMS19.000000-
DOCK_SOURCE_HEAVY_ATOMS19.000000-
DOCK_SOURCE_HEAVY_ATOMS19.000000-
DOCK_SOURCE_HEAVY_ATOMS19.000000-
DOCK_SOURCE_HEAVY_ATOMS19.000000-
DOCK_SOURCE_HEAVY_ATOMS19.000000-
DOCK_SOURCE_HEAVY_ATOMS19.000000-
DOCK_SOURCE_LOGP0.024000-
DOCK_SOURCE_LOGP0.024000-
DOCK_SOURCE_LOGP0.024000-
DOCK_SOURCE_LOGP0.024000-
DOCK_SOURCE_LOGP0.024000-
DOCK_SOURCE_LOGP0.024000-
DOCK_SOURCE_LOGP0.024000-
DOCK_SOURCE_LOGP0.024000-
DOCK_SOURCE_MW280.313000-
DOCK_SOURCE_MW280.313000-
DOCK_SOURCE_MW280.313000-
DOCK_SOURCE_MW280.313000-
DOCK_SOURCE_MW280.313000-
DOCK_SOURCE_MW280.313000-
DOCK_SOURCE_MW280.313000-
DOCK_SOURCE_MW280.313000-
DOCK_SOURCE_NAMENMT-TY0566-
DOCK_SOURCE_NAMENMT-TY0566-
DOCK_SOURCE_NAMENMT-TY0566-
DOCK_SOURCE_NAMENMT-TY0566-
DOCK_SOURCE_NAMENMT-TY0566-
DOCK_SOURCE_NAMENMT-TY0566-
DOCK_SOURCE_NAMENMT-TY0566-
DOCK_SOURCE_NAMENMT-TY0566-
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_TPSA150.010000-
DOCK_SOURCE_TPSA150.010000-
DOCK_SOURCE_TPSA150.010000-
DOCK_SOURCE_TPSA150.010000-
DOCK_SOURCE_TPSA150.010000-
DOCK_SOURCE_TPSA150.010000-
DOCK_SOURCE_TPSA150.010000-
DOCK_SOURCE_TPSA150.010000-
DOCK_STRAIN_DELTA18.531100-
DOCK_STRAIN_DELTA21.403445-
DOCK_STRAIN_DELTA12.476569-
DOCK_STRAIN_DELTA18.828606-
DOCK_STRAIN_DELTA17.409711-
DOCK_STRAIN_DELTA20.656711-
DOCK_STRAIN_DELTA20.392473-
DOCK_STRAIN_DELTA18.743889-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT03-
DOCK_TARGETT04-
DOCK_TARGETT05-
DOCK_TARGETT09-
DOCK_TARGETT11-
DOCK_TARGETT15-
DOCK_TARGETT16-
DOCK_TARGETT17-
EXACT_MASS280.074244624Da
FORMULAC10H12N6O2S-
HBA7-
HBD4-
LOGP0.02399999999999991-
MOL_WEIGHT280.313g/mol
QED_SCORE0.5786222270499389-
ROTATABLE_BONDS3-
TPSA150.01A^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
 -0.12698051497752788 -25.1999 13 0.68 - Best pose
T15 T15 selection_import_t15 1
native pose available
 1.5618486583435398 -19.5039 10 0.77 - Best pose
T17 T17 selection_import_t17 1
native pose available
 1.810958723850599 -21.5875 10 0.83 - Best pose
T05 T05 selection_import_t05 1
native pose available
 3.3656450884601203 -30.9104 13 0.76 - Best pose
T09 T09 selection_import_t09 1
native pose available
 3.3810319513898386 -24.7621 17 0.81 - Best pose
T03 T03 selection_import_t03 1
native pose available
 3.5339212025300557 -27.3765 10 0.50 - Best pose
T16 T16 selection_import_t16 1
native pose available
 3.8196564752012465 -21.4516 7 0.58 - Best pose
T11 T11 selection_import_t11 1
native pose available
 4.003072569334565 -23.6626 8 0.44 - 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
312 -0.12698051497752788 -1.4099 -25.1999 5 13 13 0.68 0.83 0.80 0.80 - no geometry warning; 9 clashes; 1 protein contact clash; 2 cofactor-context clashes; moderate strain Δ 21.4 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
409 1.5618486583435398 -1.25392 -19.5039 8 16 10 0.77 - - - - no geometry warning; 6 clashes; 1 protein clash; moderate strain Δ 20.7 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
329 1.810958723850599 -1.17778 -21.5875 6 14 10 0.83 1.00 1.00 1.00 - no geometry warning; 7 clashes; 1 protein clash 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
267 3.3656450884601203 -1.63439 -30.9104 5 17 13 0.76 0.14 0.17 0.20 - no geometry warning; 6 clashes; 3 protein clashes; 1 severe cofactor-context clash 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
265 3.3810319513898386 -1.35166 -24.7621 11 18 17 0.81 0.57 0.67 0.67 - no geometry warning; 7 clashes; 2 protein clashes 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
341 3.5339212025300557 -1.51737 -27.3765 9 15 10 0.50 0.57 0.80 0.80 - no geometry warning; 7 clashes; 3 protein clashes 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
382 3.8196564752012465 -1.26937 -21.4516 9 16 7 0.58 - - - - no geometry warning; 6 clashes; 3 protein clashes; moderate strain Δ 20.4 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
288 4.003072569334565 -1.34735 -23.6626 10 17 8 0.44 0.20 0.20 0.25 - no geometry warning; 7 clashes; 3 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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