FAIRMol

Z56071560

ID 535

DB SELECTIONThis detail page is pinned to the current database context.
Back to results Open docking pose (11)
2D structure

SMILES: O=C(Nc1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1

Formula: C25H26ClN3O6S2 | MW: 564.0850000000002

LogP: 4.663400000000005 | TPSA: 132.88

HBA/HBD: 6/3 | RotB: 7

InChIKey: QHJHZMGPAXDRGP-UHFFFAOYSA-N

Recognized patterns

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

Bio motif

Hinge binder (C=O-NH) Hinge binder (NH-C=O) Sulfonamide bioisostere ×2 H-bond acceptor N H-bond acceptor O ×5 H-bond donor ×3 Gatekeeper aromatic ×3 Metal chelator

Functional group

Carbonyl Amide Secondary amine Phenol Sulfonamide ×2 Chlorine

Ring system

Benzene ×3

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.704842-
DOCK_BASE_INTER_RANK-0.713983-
DOCK_BASE_INTER_RANK-0.753862-
DOCK_BASE_INTER_RANK-0.860678-
DOCK_BASE_INTER_RANK-0.786127-
DOCK_BASE_INTER_RANK-0.734809-
DOCK_BASE_INTER_RANK-0.722302-
DOCK_BASE_INTER_RANK-0.655720-
DOCK_BASE_INTER_RANK-0.645289-
DOCK_BASE_INTER_RANK-0.679026-
DOCK_BASE_INTER_RANK-0.744179-
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_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT21.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_EXPERIMENTT01-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENTT17-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID3-
DOCK_EXPERIMENT_ID8-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID11-
DOCK_EXPERIMENT_ID14-
DOCK_EXPERIMENT_ID15-
DOCK_EXPERIMENT_ID16-
DOCK_EXPERIMENT_ID17-
DOCK_EXPERIMENT_ID21-
DOCK_FINAL_RANK3.063752-
DOCK_FINAL_RANK3.054337-
DOCK_FINAL_RANK3.040290-
DOCK_FINAL_RANK1.326644-
DOCK_FINAL_RANK1.698202-
DOCK_FINAL_RANK5.014043-
DOCK_FINAL_RANK4.106392-
DOCK_FINAL_RANK3.075364-
DOCK_FINAL_RANK1.228686-
DOCK_FINAL_RANK3.132572-
DOCK_FINAL_RANK4.490921-
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_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_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_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA101-
DOCK_IFP::A:ALA101-
DOCK_IFP::A:ALA2091-
DOCK_IFP::A:ALA2121-
DOCK_IFP::A:ALA2831-
DOCK_IFP::A:ALA3631-
DOCK_IFP::A:ALA771-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ARG1371-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG1411-
DOCK_IFP::A:ARG221-
DOCK_IFP::A:ARG2281-
DOCK_IFP::A:ARG2871-
DOCK_IFP::A:ARG291-
DOCK_IFP::A:ARG291-
DOCK_IFP::A:ARG3611-
DOCK_IFP::A:ARG741-
DOCK_IFP::A:ARG971-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASN1931-
DOCK_IFP::A:ASN201-
DOCK_IFP::A:ASN651-
DOCK_IFP::A:ASN651-
DOCK_IFP::A:ASN911-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP231-
DOCK_IFP::A:ASP3851-
DOCK_IFP::A:ASP441-
DOCK_IFP::A:ASP471-
DOCK_IFP::A:ASP691-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS261-
DOCK_IFP::A:CYS3751-
DOCK_IFP::A:GLN2201-
DOCK_IFP::A:GLN3411-
DOCK_IFP::A:GLN361-
DOCK_IFP::A:GLN361-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLU3431-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:GLY1971-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:GLY2291-
DOCK_IFP::A:GLY2861-
DOCK_IFP::A:GLY3761-
DOCK_IFP::A:GLY851-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:HIS1381-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:HIS4281-
DOCK_IFP::A:ILE1991-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU251-
DOCK_IFP::A:LEU2631-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:LEU3321-
DOCK_IFP::A:LEU3341-
DOCK_IFP::A:LEU3771-
DOCK_IFP::A:LEU3821-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:LEU731-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:LYS571-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:LYS931-
DOCK_IFP::A:LYS951-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET3331-
DOCK_IFP::A:MET531-
DOCK_IFP::A:MET701-
DOCK_IFP::A:MET981-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE1981-
DOCK_IFP::A:PHE2301-
DOCK_IFP::A:PHE2841-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PHE831-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO1871-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:PRO2231-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:SER2071-
DOCK_IFP::A:SER2821-
DOCK_IFP::A:SER3641-
DOCK_IFP::A:THR211-
DOCK_IFP::A:THR2851-
DOCK_IFP::A:THR3741-
DOCK_IFP::A:THR541-
DOCK_IFP::A:THR571-
DOCK_IFP::A:THR571-
DOCK_IFP::A:THR711-
DOCK_IFP::A:THR831-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TRP921-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR2101-
DOCK_IFP::A:TYR941-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1561-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2111-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL3621-
DOCK_IFP::A:VAL3811-
DOCK_IFP::A:VAL881-
DOCK_IFP::A:VAL91-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ALA2091-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:ARG1131-
DOCK_IFP::B:ARG481-
DOCK_IFP::B:ARG741-
DOCK_IFP::B:ARG971-
DOCK_IFP::B:ASN2081-
DOCK_IFP::B:ASN2451-
DOCK_IFP::B:ASP101-
DOCK_IFP::B:CYS691-
DOCK_IFP::B:GLY2141-
DOCK_IFP::B:GLY2151-
DOCK_IFP::B:GLY2461-
DOCK_IFP::B:GLY701-
DOCK_IFP::B:GLY721-
DOCK_IFP::B:GLY741-
DOCK_IFP::B:HIS111-
DOCK_IFP::B:ILE2471-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:ILE731-
DOCK_IFP::B:LEU731-
DOCK_IFP::B:LEU941-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:LYS2161-
DOCK_IFP::B:LYS571-
DOCK_IFP::B:LYS891-
DOCK_IFP::B:MET531-
DOCK_IFP::B:MET701-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PHE911-
DOCK_IFP::B:PRO121-
DOCK_IFP::B:PRO2121-
DOCK_IFP::B:PRO2131-
DOCK_IFP::B:PRO501-
DOCK_IFP::B:PRO881-
DOCK_IFP::B:SER441-
DOCK_IFP::B:SER711-
DOCK_IFP::B:SER861-
DOCK_IFP::B:THR831-
DOCK_IFP::B:TRP471-
DOCK_IFP::B:TYR461-
DOCK_IFP::B:VAL2171-
DOCK_IFP::B:VAL491-
DOCK_IFP::B:VAL871-
DOCK_IFP::B:VAL881-
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_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.614533-
DOCK_MAX_CLASH_OVERLAP0.614557-
DOCK_MAX_CLASH_OVERLAP0.619774-
DOCK_MAX_CLASH_OVERLAP0.619782-
DOCK_MAX_CLASH_OVERLAP0.613386-
DOCK_MAX_CLASH_OVERLAP0.619839-
DOCK_MAX_CLASH_OVERLAP0.613346-
DOCK_MAX_CLASH_OVERLAP0.613297-
DOCK_MAX_CLASH_OVERLAP0.613282-
DOCK_MAX_CLASH_OVERLAP0.614482-
DOCK_MAX_CLASH_OVERLAP0.713409-
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_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK3.011563-
DOCK_PRE_RANK3.005964-
DOCK_PRE_RANK2.932851-
DOCK_PRE_RANK1.267180-
DOCK_PRE_RANK1.616120-
DOCK_PRE_RANK4.953731-
DOCK_PRE_RANK4.070640-
DOCK_PRE_RANK2.993946-
DOCK_PRE_RANK1.167052-
DOCK_PRE_RANK3.074678-
DOCK_PRE_RANK4.436601-
DOCK_PRIMARY_POSE_ID618-
DOCK_PRIMARY_POSE_ID1292-
DOCK_PRIMARY_POSE_ID1975-
DOCK_PRIMARY_POSE_ID5345-
DOCK_PRIMARY_POSE_ID6025-
DOCK_PRIMARY_POSE_ID7405-
DOCK_PRIMARY_POSE_ID9424-
DOCK_PRIMARY_POSE_ID10119-
DOCK_PRIMARY_POSE_ID10782-
DOCK_PRIMARY_POSE_ID11473-
DOCK_PRIMARY_POSE_ID14191-
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_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_t08-
DOCK_REPORT_IDselection_import_t09-
DOCK_REPORT_IDselection_import_t11-
DOCK_REPORT_IDselection_import_t14-
DOCK_REPORT_IDselection_import_t15-
DOCK_REPORT_IDselection_import_t16-
DOCK_REPORT_IDselection_import_t17-
DOCK_REPORT_IDselection_import_t21-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ARG29;A:ASN65;A:GLN36;A:ILE61;A:ILE8;A:LEU28;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:THR57;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ARG29;A:ASN65;A:GLN36;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:THR57;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ARG97;A:ILE45;A:LEU94;A:LYS57;A:LYS95;A:MET53;A:NDP301;A:PHE56;A:PHE91;A:THR54;A:THR83;A:VAL156-
DOCK_RESIDUE_CONTACTSA:ALA212;A:ARG14;A:ASP161;A:CYS168;A:GLY205;A:LEU208;A:LEU209;A:LEU263;A:MET163;A:MET213;A:NAP301;A:PHE97;A:PRO210;A:SER207;A:TRP221;A:TYR174;A:VAL206;A:VAL211-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ARG48;B:ARG97;B:ILE45;B:LEU94;B:LYS57;B:MET53;B:PHE56;B:PHE91;B:PRO50;B:PRO88;B:SER44;B:SER86;B:THR83;B:TRP47;B:VAL49;B:VAL87-
DOCK_RESIDUE_CONTACTSA:ASN193;A:ASP69;A:GLN220;A:GLU192;A:GLY191;A:HIS144;A:HIS222;A:LEU194;A:PHE189;A:PHE190;A:PHE74;A:PRO223;A:THR71;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSA:ALA283;A:ARG22;A:ASN20;A:ASP23;A:ASP385;A:ASP44;A:ASP47;A:CYS26;A:GLN341;A:GLU343;A:GLU384;A:LEU25;A:LEU382;A:PHE284;A:SER282;A:THR21;A:THR285-
DOCK_RESIDUE_CONTACTSB:ALA209;B:ALA90;B:ARG74;B:ASN208;B:ASN245;B:GLY214;B:GLY215;B:GLY246;B:ILE247;B:LEU73;B:LYS211;B:LYS216;B:LYS89;B:MET70;B:PRO212;B:PRO213;B:VAL217;B:VAL88-
DOCK_RESIDUE_CONTACTSA:ALA209;A:ALA77;A:ALA90;A:ARG74;A:ASN91;A:GLY85;A:LEU73;A:LYS211;A:LYS89;A:LYS93;A:MET70;A:PHE83;A:PRO187;A:PRO212;A:PRO213;A:TRP92;A:TYR210;A:VAL88-
DOCK_RESIDUE_CONTACTSA:ALA363;A:ARG228;A:ARG287;A:ARG361;A:CYS375;A:GLY197;A:GLY229;A:GLY286;A:GLY376;A:HIS428;A:ILE199;A:LEU332;A:LEU334;A:LEU377;A:MET333;A:PHE198;A:PHE230;A:SER364;A:THR374;A:VAL362;A:VAL381-
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_SCAFFOLDO=C(Nc1cccc(S(=O)(=O)Nc2ccccc2)c1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1-
DOCK_SCAFFOLDO=C(Nc1cccc(S(=O)(=O)Nc2ccccc2)c1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1-
DOCK_SCAFFOLDO=C(Nc1cccc(S(=O)(=O)Nc2ccccc2)c1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1-
DOCK_SCAFFOLDO=C(Nc1cccc(S(=O)(=O)Nc2ccccc2)c1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1-
DOCK_SCAFFOLDO=C(Nc1cccc(S(=O)(=O)Nc2ccccc2)c1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1-
DOCK_SCAFFOLDO=C(Nc1cccc(S(=O)(=O)Nc2ccccc2)c1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1-
DOCK_SCAFFOLDO=C(Nc1cccc(S(=O)(=O)Nc2ccccc2)c1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1-
DOCK_SCAFFOLDO=C(Nc1cccc(S(=O)(=O)Nc2ccccc2)c1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1-
DOCK_SCAFFOLDO=C(Nc1cccc(S(=O)(=O)Nc2ccccc2)c1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1-
DOCK_SCAFFOLDO=C(Nc1cccc(S(=O)(=O)Nc2ccccc2)c1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1-
DOCK_SCAFFOLDO=C(Nc1cccc(S(=O)(=O)Nc2ccccc2)c1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1-
DOCK_SCORE-27.806800-
DOCK_SCORE-28.090300-
DOCK_SCORE-19.397800-
DOCK_SCORE-32.068300-
DOCK_SCORE-23.373400-
DOCK_SCORE-23.452300-
DOCK_SCORE-26.282000-
DOCK_SCORE-22.113000-
DOCK_SCORE-22.108600-
DOCK_SCORE-25.874200-
DOCK_SCORE-23.851100-
DOCK_SCORE_INTER-26.079100-
DOCK_SCORE_INTER-26.417400-
DOCK_SCORE_INTER-27.892900-
DOCK_SCORE_INTER-31.845100-
DOCK_SCORE_INTER-29.086700-
DOCK_SCORE_INTER-27.187900-
DOCK_SCORE_INTER-26.725200-
DOCK_SCORE_INTER-24.261700-
DOCK_SCORE_INTER-23.875700-
DOCK_SCORE_INTER-25.124000-
DOCK_SCORE_INTER-27.534600-
DOCK_SCORE_INTER_KCAL-6.228889-
DOCK_SCORE_INTER_KCAL-6.309690-
DOCK_SCORE_INTER_KCAL-6.662108-
DOCK_SCORE_INTER_KCAL-7.606075-
DOCK_SCORE_INTER_KCAL-6.947242-
DOCK_SCORE_INTER_KCAL-6.493721-
DOCK_SCORE_INTER_KCAL-6.383207-
DOCK_SCORE_INTER_KCAL-5.794810-
DOCK_SCORE_INTER_KCAL-5.702615-
DOCK_SCORE_INTER_KCAL-6.000767-
DOCK_SCORE_INTER_KCAL-6.576529-
DOCK_SCORE_INTER_NORM-0.704842-
DOCK_SCORE_INTER_NORM-0.713983-
DOCK_SCORE_INTER_NORM-0.753862-
DOCK_SCORE_INTER_NORM-0.860678-
DOCK_SCORE_INTER_NORM-0.786127-
DOCK_SCORE_INTER_NORM-0.734809-
DOCK_SCORE_INTER_NORM-0.722302-
DOCK_SCORE_INTER_NORM-0.655720-
DOCK_SCORE_INTER_NORM-0.645289-
DOCK_SCORE_INTER_NORM-0.679026-
DOCK_SCORE_INTER_NORM-0.744179-
DOCK_SCORE_INTRA-1.727620-
DOCK_SCORE_INTRA-1.672950-
DOCK_SCORE_INTRA8.495140-
DOCK_SCORE_INTRA-0.223214-
DOCK_SCORE_INTRA5.713260-
DOCK_SCORE_INTRA3.735610-
DOCK_SCORE_INTRA0.331010-
DOCK_SCORE_INTRA2.148680-
DOCK_SCORE_INTRA1.753290-
DOCK_SCORE_INTRA-0.751851-
DOCK_SCORE_INTRA3.683580-
DOCK_SCORE_INTRA_KCAL-0.412635-
DOCK_SCORE_INTRA_KCAL-0.399577-
DOCK_SCORE_INTRA_KCAL2.029030-
DOCK_SCORE_INTRA_KCAL-0.053314-
DOCK_SCORE_INTRA_KCAL1.364589-
DOCK_SCORE_INTRA_KCAL0.892236-
DOCK_SCORE_INTRA_KCAL0.079060-
DOCK_SCORE_INTRA_KCAL0.513204-
DOCK_SCORE_INTRA_KCAL0.418766-
DOCK_SCORE_INTRA_KCAL-0.179577-
DOCK_SCORE_INTRA_KCAL0.879808-
DOCK_SCORE_INTRA_NORM-0.046692-
DOCK_SCORE_INTRA_NORM-0.045215-
DOCK_SCORE_INTRA_NORM0.229598-
DOCK_SCORE_INTRA_NORM-0.006033-
DOCK_SCORE_INTRA_NORM0.154412-
DOCK_SCORE_INTRA_NORM0.100962-
DOCK_SCORE_INTRA_NORM0.008946-
DOCK_SCORE_INTRA_NORM0.058072-
DOCK_SCORE_INTRA_NORM0.047386-
DOCK_SCORE_INTRA_NORM-0.020320-
DOCK_SCORE_INTRA_NORM0.099556-
DOCK_SCORE_KCAL-6.641543-
DOCK_SCORE_KCAL-6.709256-
DOCK_SCORE_KCAL-4.633087-
DOCK_SCORE_KCAL-7.659385-
DOCK_SCORE_KCAL-5.582643-
DOCK_SCORE_KCAL-5.601488-
DOCK_SCORE_KCAL-6.277351-
DOCK_SCORE_KCAL-5.281602-
DOCK_SCORE_KCAL-5.280551-
DOCK_SCORE_KCAL-6.179949-
DOCK_SCORE_KCAL-5.696740-
DOCK_SCORE_NORM-0.751534-
DOCK_SCORE_NORM-0.759198-
DOCK_SCORE_NORM-0.524264-
DOCK_SCORE_NORM-0.866711-
DOCK_SCORE_NORM-0.631715-
DOCK_SCORE_NORM-0.633847-
DOCK_SCORE_NORM-0.710326-
DOCK_SCORE_NORM-0.597648-
DOCK_SCORE_NORM-0.597530-
DOCK_SCORE_NORM-0.699302-
DOCK_SCORE_NORM-0.644623-
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_RESTR0.112123-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.013761-
DOCK_SCORE_RESTR0.001638-
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_NORM0.003030-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000372-
DOCK_SCORE_RESTR_NORM0.000044-
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_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_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_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_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_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_FILET14_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_FILET21_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC25H26ClN3O6S2-
DOCK_SOURCE_FORMULAC25H26ClN3O6S2-
DOCK_SOURCE_FORMULAC25H26ClN3O6S2-
DOCK_SOURCE_FORMULAC25H26ClN3O6S2-
DOCK_SOURCE_FORMULAC25H26ClN3O6S2-
DOCK_SOURCE_FORMULAC25H26ClN3O6S2-
DOCK_SOURCE_FORMULAC25H26ClN3O6S2-
DOCK_SOURCE_FORMULAC25H26ClN3O6S2-
DOCK_SOURCE_FORMULAC25H26ClN3O6S2-
DOCK_SOURCE_FORMULAC25H26ClN3O6S2-
DOCK_SOURCE_FORMULAC25H26ClN3O6S2-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
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_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS37.000000-
DOCK_SOURCE_HEAVY_ATOMS37.000000-
DOCK_SOURCE_HEAVY_ATOMS37.000000-
DOCK_SOURCE_HEAVY_ATOMS37.000000-
DOCK_SOURCE_HEAVY_ATOMS37.000000-
DOCK_SOURCE_HEAVY_ATOMS37.000000-
DOCK_SOURCE_HEAVY_ATOMS37.000000-
DOCK_SOURCE_HEAVY_ATOMS37.000000-
DOCK_SOURCE_HEAVY_ATOMS37.000000-
DOCK_SOURCE_HEAVY_ATOMS37.000000-
DOCK_SOURCE_HEAVY_ATOMS37.000000-
DOCK_SOURCE_LOGP4.663400-
DOCK_SOURCE_LOGP4.663400-
DOCK_SOURCE_LOGP4.663400-
DOCK_SOURCE_LOGP4.663400-
DOCK_SOURCE_LOGP4.663400-
DOCK_SOURCE_LOGP4.663400-
DOCK_SOURCE_LOGP4.663400-
DOCK_SOURCE_LOGP4.663400-
DOCK_SOURCE_LOGP4.663400-
DOCK_SOURCE_LOGP4.663400-
DOCK_SOURCE_LOGP4.663400-
DOCK_SOURCE_MW564.085000-
DOCK_SOURCE_MW564.085000-
DOCK_SOURCE_MW564.085000-
DOCK_SOURCE_MW564.085000-
DOCK_SOURCE_MW564.085000-
DOCK_SOURCE_MW564.085000-
DOCK_SOURCE_MW564.085000-
DOCK_SOURCE_MW564.085000-
DOCK_SOURCE_MW564.085000-
DOCK_SOURCE_MW564.085000-
DOCK_SOURCE_MW564.085000-
DOCK_SOURCE_NAMEZ56071560-
DOCK_SOURCE_NAMEZ56071560-
DOCK_SOURCE_NAMEZ56071560-
DOCK_SOURCE_NAMEZ56071560-
DOCK_SOURCE_NAMEZ56071560-
DOCK_SOURCE_NAMEZ56071560-
DOCK_SOURCE_NAMEZ56071560-
DOCK_SOURCE_NAMEZ56071560-
DOCK_SOURCE_NAMEZ56071560-
DOCK_SOURCE_NAMEZ56071560-
DOCK_SOURCE_NAMEZ56071560-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_TPSA132.880000-
DOCK_SOURCE_TPSA132.880000-
DOCK_SOURCE_TPSA132.880000-
DOCK_SOURCE_TPSA132.880000-
DOCK_SOURCE_TPSA132.880000-
DOCK_SOURCE_TPSA132.880000-
DOCK_SOURCE_TPSA132.880000-
DOCK_SOURCE_TPSA132.880000-
DOCK_SOURCE_TPSA132.880000-
DOCK_SOURCE_TPSA132.880000-
DOCK_SOURCE_TPSA132.880000-
DOCK_STRAIN_DELTA35.836199-
DOCK_STRAIN_DELTA33.969106-
DOCK_STRAIN_DELTA58.615289-
DOCK_STRAIN_DELTA39.223226-
DOCK_STRAIN_DELTA48.803343-
DOCK_STRAIN_DELTA39.605542-
DOCK_STRAIN_DELTA27.147458-
DOCK_STRAIN_DELTA48.536505-
DOCK_STRAIN_DELTA40.197242-
DOCK_STRAIN_DELTA38.509428-
DOCK_STRAIN_DELTA36.850065-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT01-
DOCK_TARGETT02-
DOCK_TARGETT03-
DOCK_TARGETT08-
DOCK_TARGETT09-
DOCK_TARGETT11-
DOCK_TARGETT14-
DOCK_TARGETT15-
DOCK_TARGETT16-
DOCK_TARGETT17-
DOCK_TARGETT21-
EXACT_MASS563.095155232Da
FORMULAC25H26ClN3O6S2-
HBA6-
HBD3-
LOGP4.663400000000005-
MOL_WEIGHT564.0850000000002g/mol
QED_SCORE0.3579609141055373-
ROTATABLE_BONDS7-
TPSA132.88A^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
T16 T16 selection_import_t16 1
native pose available
 1.2286859477856493 -22.1086 10 0.83 - Best pose
T08 T08 selection_import_t08 1
native pose available
 1.3266441361771943 -32.0683 14 0.74 - Best pose
T09 T09 selection_import_t09 1
native pose available
 1.6982015379180018 -23.3734 12 0.57 - Best pose
T03 T03 selection_import_t03 1
native pose available
 3.0402899482083474 -19.3978 11 0.55 - Best pose
T02 T02 selection_import_t02 1
native pose available
 3.0543374942600416 -28.0903 15 0.71 - Best pose
T01 T01 selection_import_t01 1
native pose available
 3.0637516082477028 -27.8068 14 0.67 - Best pose
T15 T15 selection_import_t15 1
native pose available
 3.075363984433379 -22.113 11 0.85 - Best pose
T17 T17 selection_import_t17 1
native pose available
 3.1325723545274675 -25.8742 9 0.75 - Best pose
T14 T14 selection_import_t14 1
native pose available
 4.10639197949174 -26.282 7 0.47 - Best pose
T21 T21 selection_import_t21 1
native pose available
 4.4909211152057775 -23.8511 14 1.00 - Best pose
T11 T11 selection_import_t11 1
native pose available
 5.0140432502219925 -23.4523 14 0.78 - Best 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
617 1.2286859477856493 -0.645289 -22.1086 3 18 10 0.83 - - - - no geometry warning; 10 clashes; 4 protein contact clashes; high strain Δ 40.2 Open 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
604 1.3266441361771943 -0.860678 -32.0683 3 18 14 0.74 0.17 0.40 0.40 - no geometry warning; 13 clashes; 5 protein contact clashes; 2 cofactor-context clashes; high strain Δ 39.2 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
607 1.6982015379180018 -0.786127 -23.3734 7 17 12 0.57 0.14 0.17 0.17 - no geometry warning; 11 clashes; 7 protein contact clashes; high strain Δ 48.8 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
620 3.0402899482083474 -0.753862 -19.3978 4 12 11 0.55 0.29 0.20 0.20 - no geometry warning; 12 clashes; 1 protein clash; high strain Δ 58.6 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
614 3.0543374942600416 -0.713983 -28.0903 2 18 15 0.71 0.20 0.20 0.20 - no geometry warning; 12 clashes; 2 protein clashes; high strain Δ 34.0 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
618 3.0637516082477028 -0.704842 -27.8068 2 17 14 0.67 0.20 0.20 0.20 - no geometry warning; 12 clashes; 2 protein clashes; high strain Δ 35.8 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
633 3.075363984433379 -0.65572 -22.113 7 18 11 0.85 - - - - no geometry warning; 11 clashes; 1 protein clash; high strain Δ 48.5 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
630 3.1325723545274675 -0.679026 -25.8742 9 21 9 0.75 0.00 0.00 0.00 - no geometry warning; 12 clashes; 1 protein clash; high strain Δ 38.5 Open pose
T14 — T14 1 poses · report selection_import_t14
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
616 4.10639197949174 -0.722302 -26.282 8 17 7 0.47 0.17 0.20 0.20 - no geometry warning; 12 clashes; 3 protein clashes; moderate strain Δ 27.1 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
633 4.4909211152057775 -0.744179 -23.8511 8 18 14 1.00 0.58 0.78 0.75 - no geometry warning; 14 clashes; 2 protein clashes; high strain Δ 36.9 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
631 5.0140432502219925 -0.734809 -23.4523 5 15 14 0.78 0.60 0.60 0.75 - no geometry warning; 11 clashes; 3 protein clashes; high strain Δ 39.6 Open pose
Loading PharmaFP-250 analysis…

Drug Similarity

Shared structural fragments with approved drugs — based on faircheckmol profile fingerprint.
Loading drug matches…

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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