FAIRMol

Z1521554012

ID 1451

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

SMILES: O=C(O)c1cc(/N=N\c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O

Formula: C18H14N4O5S | MW: 398.40000000000015

LogP: 3.7016000000000018 | TPSA: 141.31

HBA/HBD: 7/3 | RotB: 6

InChIKey: NCEXYHBECQHGNR-MRCUWXFGSA-N

Recognized patterns

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

Bio motif

Salicylate Sulfonamide bioisostere H-bond acceptor N ×3 H-bond acceptor O ×3 H-bond donor ×3 Gatekeeper aromatic ×2 Metal chelator

Functional group

Carbonyl Carboxylic acid Phenol Sulfonamide Azo

Ring system

Benzene ×2 Pyridine

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.064270-
DOCK_BASE_INTER_RANK-0.987943-
DOCK_BASE_INTER_RANK-0.951393-
DOCK_BASE_INTER_RANK-0.929171-
DOCK_BASE_INTER_RANK-0.889484-
DOCK_BASE_INTER_RANK-1.075970-
DOCK_BASE_INTER_RANK-0.751854-
DOCK_BASE_INTER_RANK-0.880563-
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_COUNT13.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT11.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_EXPERIMENTT17-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT05-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENT_ID16-
DOCK_EXPERIMENT_ID21-
DOCK_EXPERIMENT_ID5-
DOCK_EXPERIMENT_ID17-
DOCK_EXPERIMENT_ID12-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID18-
DOCK_EXPERIMENT_ID3-
DOCK_FINAL_RANK5.137689-
DOCK_FINAL_RANK3.761034-
DOCK_FINAL_RANK4.520954-
DOCK_FINAL_RANK2.689294-
DOCK_FINAL_RANK1.175663-
DOCK_FINAL_RANK4.364804-
DOCK_FINAL_RANK3.045522-
DOCK_FINAL_RANK2.107704-
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:ALA2091-
DOCK_IFP::A:ALA321-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ARG1371-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1411-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG2281-
DOCK_IFP::A:ARG2871-
DOCK_IFP::A:ARG481-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN911-
DOCK_IFP::A:ASP521-
DOCK_IFP::A:CYS521-
DOCK_IFP::A:FAD5011-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLY1961-
DOCK_IFP::A:GLY1971-
DOCK_IFP::A:GLY2141-
DOCK_IFP::A:GLY2151-
DOCK_IFP::A:GLY2861-
DOCK_IFP::A:GLY491-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1381-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:ILE1061-
DOCK_IFP::A:ILE1991-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2271-
DOCK_IFP::A:LEU3321-
DOCK_IFP::A:LEU3341-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LYS161-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET3331-
DOCK_IFP::A:MET531-
DOCK_IFP::A:MET701-
DOCK_IFP::A:MET981-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE1981-
DOCK_IFP::A:PHE2301-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PRO1871-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:PRO881-
DOCK_IFP::A:SER1091-
DOCK_IFP::A:SER1111-
DOCK_IFP::A:SER1121-
DOCK_IFP::A:SER141-
DOCK_IFP::A:SER441-
DOCK_IFP::A:SER861-
DOCK_IFP::A:THR3351-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TRP471-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR2101-
DOCK_IFP::A:TYR2211-
DOCK_IFP::A:TYR941-
DOCK_IFP::A:VAL2301-
DOCK_IFP::A:VAL491-
DOCK_IFP::A:VAL531-
DOCK_IFP::A:VAL871-
DOCK_IFP::A:VAL881-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ARG1131-
DOCK_IFP::B:ARG461-
DOCK_IFP::B:ARG481-
DOCK_IFP::B:ASP101-
DOCK_IFP::B:ASP131-
DOCK_IFP::B:ASP521-
DOCK_IFP::B:CYS691-
DOCK_IFP::B:CYS721-
DOCK_IFP::B:GLY701-
DOCK_IFP::B:GLY721-
DOCK_IFP::B:GLY731-
DOCK_IFP::B:GLY741-
DOCK_IFP::B:GLY751-
DOCK_IFP::B:GLY771-
DOCK_IFP::B:HIS111-
DOCK_IFP::B:HIS141-
DOCK_IFP::B:ILE151-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:ILE731-
DOCK_IFP::B:ILE761-
DOCK_IFP::B:LEU941-
DOCK_IFP::B:MET531-
DOCK_IFP::B:MET781-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PRO121-
DOCK_IFP::B:SER711-
DOCK_IFP::B:SER741-
DOCK_IFP::B:THR831-
DOCK_IFP::B:TRP471-
DOCK_IFP::B:TYR461-
DOCK_IFP::B:TYR491-
DOCK_IFP::B:VAL1561-
DOCK_IFP::B:VAL301-
DOCK_IFP::B:VAL311-
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_MAX_CLASH_OVERLAP0.652348-
DOCK_MAX_CLASH_OVERLAP0.637353-
DOCK_MAX_CLASH_OVERLAP0.662289-
DOCK_MAX_CLASH_OVERLAP0.652389-
DOCK_MAX_CLASH_OVERLAP0.652414-
DOCK_MAX_CLASH_OVERLAP0.662292-
DOCK_MAX_CLASH_OVERLAP0.637406-
DOCK_MAX_CLASH_OVERLAP0.652355-
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_RANK1.110074-
DOCK_PRE_RANK5.099074-
DOCK_PRE_RANK2.050711-
DOCK_PRE_RANK2.988004-
DOCK_PRE_RANK4.477199-
DOCK_PRE_RANK3.717585-
DOCK_PRE_RANK2.633170-
DOCK_PRE_RANK4.315552-
DOCK_PRIMARY_POSE_ID3251-
DOCK_PRIMARY_POSE_ID1918-
DOCK_PRIMARY_POSE_ID7996-
DOCK_PRIMARY_POSE_ID11415-
DOCK_PRIMARY_POSE_ID5967-
DOCK_PRIMARY_POSE_ID12098-
DOCK_PRIMARY_POSE_ID10741-
DOCK_PRIMARY_POSE_ID14129-
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_t21-
DOCK_REPORT_IDselection_import_t05-
DOCK_REPORT_IDselection_import_t03-
DOCK_REPORT_IDselection_import_t12-
DOCK_REPORT_IDselection_import_t18-
DOCK_REPORT_IDselection_import_t09-
DOCK_REPORT_IDselection_import_t16-
DOCK_REPORT_IDselection_import_t17-
DOCK_RESIDUE_CONTACTSA:ARG17;A:LEU188;A:LEU226;A:LYS16;A:NDP302;A:PHE113;A:SER111;A:SER112;A:TYR194;A:VAL230;D:ARG287-
DOCK_RESIDUE_CONTACTSA:ARG228;A:ARG287;A:FAD501;A:GLY196;A:GLY197;A:GLY286;A:ILE199;A:LEU227;A:LEU332;A:LEU334;A:MET333;A:PHE198;A:PHE230;A:TYR221-
DOCK_RESIDUE_CONTACTSA:ALA32;A:ARG48;A:ASP52;A:ILE45;A:LEU94;A:MET53;A:NDP301;A:PHE56;A:PRO88;A:SER44;A:SER86;A:TRP47;A:VAL49;A:VAL87-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:ARG48;B:ASP52;B:ILE45;B:LEU94;B:MET53;B:PHE56;B:THR83;B:TRP47;B:VAL156;B:VAL30;B:VAL31;B:VAL49;B:VAL87-
DOCK_RESIDUE_CONTACTSA:CYS52;A:GLU18;A:GLY49;A:ILE106;A:ILE339;A:LEU17;A:MET113;A:SER109;A:SER14;A:THR335;A:TRP21;A:TYR110;A:VAL53-
DOCK_RESIDUE_CONTACTSA:ARG137;A:ARG141;A:ASN103;A:HIS102;A:HIS138;A:MET98;A:TYR94;B:ARG113;B:ASP10;B:CYS69;B:GLY70;B:GLY72;B:GLY74;B:HIS11;B:ILE73;B:PRO12;B:SER71;B:TYR46-
DOCK_RESIDUE_CONTACTSA:ARG140;A:ARG144;A:ASN106;A:HIS105;A:HIS141;B:ARG46;B:ASP13;B:CYS72;B:GLY73;B:GLY75;B:GLY77;B:HIS14;B:ILE15;B:ILE76;B:MET78;B:SER74;B:TYR49-
DOCK_RESIDUE_CONTACTSA:ALA209;A:ALA90;A:ASN91;A:GLY214;A:GLY215;A:LYS211;A:LYS89;A:MET70;A:PRO187;A:PRO212;A:PRO213;A:TYR210;A:VAL88-
DOCK_SCAFFOLDO=S(=O)(Nc1ccccn1)c1ccc(N=Nc2ccccc2)cc1-
DOCK_SCAFFOLDO=S(=O)(Nc1ccccn1)c1ccc(N=Nc2ccccc2)cc1-
DOCK_SCAFFOLDO=S(=O)(N=c1cccc[nH]1)c1ccc(N=Nc2ccccc2)cc1-
DOCK_SCAFFOLDO=S(=O)(N=c1cccc[nH]1)c1ccc(N=Nc2ccccc2)cc1-
DOCK_SCAFFOLDO=S(=O)(Nc1ccccn1)c1ccc(N=Nc2ccccc2)cc1-
DOCK_SCAFFOLDO=S(=O)(Nc1ccccn1)c1ccc(N=Nc2ccccc2)cc1-
DOCK_SCAFFOLDO=S(=O)(Nc1ccccn1)c1ccc(N=Nc2ccccc2)cc1-
DOCK_SCAFFOLDO=S(=O)(Nc1ccccn1)c1ccc(N=Nc2ccccc2)cc1-
DOCK_SCORE-23.789600-
DOCK_SCORE-28.852600-
DOCK_SCORE-24.131500-
DOCK_SCORE-22.516200-
DOCK_SCORE-22.263100-
DOCK_SCORE-24.912600-
DOCK_SCORE-27.102400-
DOCK_SCORE-19.032000-
DOCK_SCORE_INTER-21.051900-
DOCK_SCORE_INTER-26.639000-
DOCK_SCORE_INTER-29.799700-
DOCK_SCORE_INTER-27.662400-
DOCK_SCORE_INTER-24.905600-
DOCK_SCORE_INTER-26.016800-
DOCK_SCORE_INTER-24.655800-
DOCK_SCORE_INTER-30.127200-
DOCK_SCORE_INTER_KCAL-5.888939-
DOCK_SCORE_INTER_KCAL-5.028162-
DOCK_SCORE_INTER_KCAL-6.607054-
DOCK_SCORE_INTER_KCAL-5.948603-
DOCK_SCORE_INTER_KCAL-6.362619-
DOCK_SCORE_INTER_KCAL-6.214009-
DOCK_SCORE_INTER_KCAL-7.117539-
DOCK_SCORE_INTER_KCAL-7.195761-
DOCK_SCORE_INTER_NORM-0.880563-
DOCK_SCORE_INTER_NORM-0.889484-
DOCK_SCORE_INTER_NORM-0.929171-
DOCK_SCORE_INTER_NORM-0.751854-
DOCK_SCORE_INTER_NORM-1.064270-
DOCK_SCORE_INTER_NORM-0.951393-
DOCK_SCORE_INTER_NORM-0.987943-
DOCK_SCORE_INTER_NORM-1.075970-
DOCK_SCORE_INTRA5.146190-
DOCK_SCORE_INTRA1.115940-
DOCK_SCORE_INTRA0.947023-
DOCK_SCORE_INTRA3.024750-
DOCK_SCORE_INTRA2.392660-
DOCK_SCORE_INTRA2.019860-
DOCK_SCORE_INTRA1.104160-
DOCK_SCORE_INTRA2.507490-
DOCK_SCORE_INTRA_KCAL0.482435-
DOCK_SCORE_INTRA_KCAL0.263724-
DOCK_SCORE_INTRA_KCAL0.226193-
DOCK_SCORE_INTRA_KCAL0.598904-
DOCK_SCORE_INTRA_KCAL1.229147-
DOCK_SCORE_INTRA_KCAL0.266538-
DOCK_SCORE_INTRA_KCAL0.571477-
DOCK_SCORE_INTRA_KCAL0.722449-
DOCK_SCORE_INTRA_NORM0.072138-
DOCK_SCORE_INTRA_NORM0.039434-
DOCK_SCORE_INTRA_NORM0.089553-
DOCK_SCORE_INTRA_NORM0.033822-
DOCK_SCORE_INTRA_NORM0.085452-
DOCK_SCORE_INTRA_NORM0.108027-
DOCK_SCORE_INTRA_NORM0.183792-
DOCK_SCORE_INTRA_NORM0.039855-
DOCK_SCORE_KCAL-6.473300-
DOCK_SCORE_KCAL-5.763712-
DOCK_SCORE_KCAL-4.545717-
DOCK_SCORE_KCAL-5.377904-
DOCK_SCORE_KCAL-5.682051-
DOCK_SCORE_KCAL-5.317452-
DOCK_SCORE_KCAL-6.891328-
DOCK_SCORE_KCAL-5.950275-
DOCK_SCORE_NORM-0.889737-
DOCK_SCORE_NORM-0.795111-
DOCK_SCORE_NORM-1.030450-
DOCK_SCORE_NORM-0.861840-
DOCK_SCORE_NORM-0.849629-
DOCK_SCORE_NORM-0.967943-
DOCK_SCORE_NORM-0.679716-
DOCK_SCORE_NORM-0.804151-
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_FILET16_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET17_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET18_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET05_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET12_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET03_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET09_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET21_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC18H14N4O5S-
DOCK_SOURCE_FORMULAC18H14N4O5S-
DOCK_SOURCE_FORMULAC18H14N4O5S-
DOCK_SOURCE_FORMULAC18H14N4O5S-
DOCK_SOURCE_FORMULAC18H14N4O5S-
DOCK_SOURCE_FORMULAC18H14N4O5S-
DOCK_SOURCE_FORMULAC18H14N4O5S-
DOCK_SOURCE_FORMULAC18H14N4O5S-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS28.000000-
DOCK_SOURCE_HEAVY_ATOMS28.000000-
DOCK_SOURCE_HEAVY_ATOMS28.000000-
DOCK_SOURCE_HEAVY_ATOMS28.000000-
DOCK_SOURCE_HEAVY_ATOMS28.000000-
DOCK_SOURCE_HEAVY_ATOMS28.000000-
DOCK_SOURCE_HEAVY_ATOMS28.000000-
DOCK_SOURCE_HEAVY_ATOMS28.000000-
DOCK_SOURCE_LOGP3.701600-
DOCK_SOURCE_LOGP3.701600-
DOCK_SOURCE_LOGP3.701600-
DOCK_SOURCE_LOGP3.701600-
DOCK_SOURCE_LOGP3.701600-
DOCK_SOURCE_LOGP3.123500-
DOCK_SOURCE_LOGP3.701600-
DOCK_SOURCE_LOGP3.123500-
DOCK_SOURCE_MW398.400000-
DOCK_SOURCE_MW398.400000-
DOCK_SOURCE_MW398.400000-
DOCK_SOURCE_MW398.400000-
DOCK_SOURCE_MW398.400000-
DOCK_SOURCE_MW398.400000-
DOCK_SOURCE_MW398.400000-
DOCK_SOURCE_MW398.400000-
DOCK_SOURCE_NAMEZ1521554012-
DOCK_SOURCE_NAMEZ1521554012-
DOCK_SOURCE_NAMEZ1521554012-
DOCK_SOURCE_NAMEZ1521554012-
DOCK_SOURCE_NAMEZ1521554012-
DOCK_SOURCE_NAMEZ1521554012-
DOCK_SOURCE_NAMEZ1521554012-
DOCK_SOURCE_NAMEZ1521554012-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_TPSA141.310000-
DOCK_SOURCE_TPSA141.310000-
DOCK_SOURCE_TPSA144.540000-
DOCK_SOURCE_TPSA141.310000-
DOCK_SOURCE_TPSA144.540000-
DOCK_SOURCE_TPSA141.310000-
DOCK_SOURCE_TPSA141.310000-
DOCK_SOURCE_TPSA141.310000-
DOCK_STRAIN_DELTA34.405195-
DOCK_STRAIN_DELTA38.095250-
DOCK_STRAIN_DELTA38.336628-
DOCK_STRAIN_DELTA31.604519-
DOCK_STRAIN_DELTA37.693759-
DOCK_STRAIN_DELTA41.936006-
DOCK_STRAIN_DELTA28.804074-
DOCK_STRAIN_DELTA31.443072-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT09-
DOCK_TARGETT12-
DOCK_TARGETT18-
DOCK_TARGETT03-
DOCK_TARGETT05-
DOCK_TARGETT16-
DOCK_TARGETT21-
DOCK_TARGETT17-
EXACT_MASS398.068490548Da
FORMULAC18H14N4O5S-
HBA7-
HBD3-
LOGP3.7016000000000018-
MOL_WEIGHT398.40000000000015g/mol
QED_SCORE0.540588221719654-
ROTATABLE_BONDS6-
TPSA141.31A^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
 1.1756627018338413 -27.1024 9 0.53 - Best pose
T09 T09 selection_import_t09 1
native pose available
 2.1077041195670354 -24.9126 12 0.57 - Best pose
T18 T18 selection_import_t18 1
native pose available
 2.689294324477287 -19.032 9 0.69 - Best pose
T16 T16 selection_import_t16 1
native pose available
 3.045521506689257 -22.2631 6 0.50 - Best pose
T21 T21 selection_import_t21 1
native pose available
 3.7610343430078648 -28.8526 14 1.00 - Best pose
T17 T17 selection_import_t17 1
native pose available
 4.364803537312127 -23.7896 6 0.50 - Best pose
T03 T03 selection_import_t03 1
native pose available
 4.520953703473275 -24.1315 10 0.50 - Best pose
T12 T12 selection_import_t12 1
native pose available
 5.1376893518949105 -22.5162 16 1.00 - 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
541 1.1756627018338413 -1.07597 -27.1024 8 11 9 0.53 0.14 0.50 0.60 - no geometry warning; 13 clashes; 4 protein contact clashes; 1 severe cofactor-context clash; high strain Δ 41.9 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
549 2.1077041195670354 -0.929171 -24.9126 3 15 12 0.57 0.00 0.00 0.00 - no geometry warning; 15 clashes; 1 protein clash; high strain Δ 38.1 Open pose
T18 — T18 1 poses · report selection_import_t18
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
577 2.689294324477287 -0.751854 -19.032 5 13 9 0.69 - - - - no geometry warning; 14 clashes; 1 protein clash; high strain Δ 37.7 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
576 3.045521506689257 -0.880563 -22.2631 5 13 6 0.50 - - - - no geometry warning; 12 clashes; 1 protein clash; high strain Δ 38.3 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
571 3.7610343430078648 -1.06427 -28.8526 14 18 14 1.00 0.67 0.78 0.75 - no geometry warning; 13 clashes; 2 protein clashes; high strain Δ 31.4 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
572 4.364803537312127 -0.889484 -23.7896 6 14 6 0.50 1.00 1.00 1.00 - no geometry warning; 14 clashes; 3 protein clashes; high strain Δ 34.4 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
563 4.520953703473275 -0.951393 -24.1315 3 14 10 0.50 0.00 0.00 0.00 - no geometry warning; 14 clashes; 3 protein clashes; high strain Δ 31.6 Open pose
T12 — T12 1 poses · report selection_import_t12
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
544 5.1376893518949105 -0.987943 -22.5162 16 17 16 1.00 0.75 0.70 0.80 - no geometry warning; 12 clashes; 3 protein clashes; moderate strain Δ 28.8 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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