FAIRMol

Z45635483

ID 2247

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

SMILES: CC(C)(C)c1ccc(S(=O)(=O)Nc2cccc(S(N)(=O)=O)c2)cc1

Formula: C16H20N2O4S2 | MW: 368.48000000000013

LogP: 2.4323000000000006 | TPSA: 106.32999999999998

HBA/HBD: 4/2 | RotB: 4

InChIKey: LTYFMNXMFYEYSN-UHFFFAOYSA-N

Recognized patterns

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

Bio motif

Sulfonamide bioisostere ×2 H-bond acceptor O ×4 H-bond donor ×2 Gatekeeper aromatic ×2

Functional group

Sulfonamide ×2

Ring system

Benzene ×2

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.164650-
DOCK_BASE_INTER_RANK-0.983196-
DOCK_BASE_INTER_RANK-1.310110-
DOCK_BASE_INTER_RANK-1.090420-
DOCK_BASE_INTER_RANK-0.982393-
DOCK_BASE_INTER_RANK-1.185210-
DOCK_BASE_INTER_RANK-1.150280-
DOCK_BASE_INTER_RANK-1.183470-
DOCK_BASE_INTER_RANK-1.323950-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT10.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT05-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENTT10-
DOCK_EXPERIMENTT19-
DOCK_EXPERIMENT_ID10-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID15-
DOCK_EXPERIMENT_ID5-
DOCK_EXPERIMENT_ID8-
DOCK_EXPERIMENT_ID19-
DOCK_EXPERIMENT_ID12-
DOCK_EXPERIMENT_ID21-
DOCK_EXPERIMENT_ID14-
DOCK_FINAL_RANK1.552167-
DOCK_FINAL_RANK5.142005-
DOCK_FINAL_RANK3.221699-
DOCK_FINAL_RANK2.912148-
DOCK_FINAL_RANK2.535033-
DOCK_FINAL_RANK2.859483-
DOCK_FINAL_RANK2.576047-
DOCK_FINAL_RANK3.165601-
DOCK_FINAL_RANK0.996170-
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:ALA151-
DOCK_IFP::A:ALA1821-
DOCK_IFP::A:ALA2831-
DOCK_IFP::A:ARG1161-
DOCK_IFP::A:ARG1371-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1411-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG221-
DOCK_IFP::A:ARG2421-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN201-
DOCK_IFP::A:ASP131-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP1811-
DOCK_IFP::A:ASP2431-
DOCK_IFP::A:ASP3851-
DOCK_IFP::A:ASP441-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS721-
DOCK_IFP::A:GLN1041-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:GLY2251-
DOCK_IFP::A:GLY731-
DOCK_IFP::A:GLY751-
DOCK_IFP::A:GLY771-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1381-
DOCK_IFP::A:HIS141-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:LEU1011-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LYS131-
DOCK_IFP::A:MET1011-
DOCK_IFP::A:MET1831-
DOCK_IFP::A:MET981-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE2841-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:SER2271-
DOCK_IFP::A:SER2821-
DOCK_IFP::A:SER951-
DOCK_IFP::A:THR211-
DOCK_IFP::A:THR2411-
DOCK_IFP::A:THR2851-
DOCK_IFP::A:THR741-
DOCK_IFP::A:TYR1141-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR491-
DOCK_IFP::A:VAL2111-
DOCK_IFP::A:VAL2301-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:ARG1131-
DOCK_IFP::B:ARG481-
DOCK_IFP::B:ASP521-
DOCK_IFP::B:CYS691-
DOCK_IFP::B:CYS721-
DOCK_IFP::B:GLY2141-
DOCK_IFP::B:GLY2151-
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:ILE1821-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:ILE731-
DOCK_IFP::B:ILE761-
DOCK_IFP::B:LEU731-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:LYS891-
DOCK_IFP::B:MET531-
DOCK_IFP::B:MET701-
DOCK_IFP::B:MET781-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PRO121-
DOCK_IFP::B:PRO2121-
DOCK_IFP::B:PRO2131-
DOCK_IFP::B:SER441-
DOCK_IFP::B:SER711-
DOCK_IFP::B:SER741-
DOCK_IFP::B:TRP471-
DOCK_IFP::B:TYR1621-
DOCK_IFP::B:TYR461-
DOCK_IFP::B:TYR491-
DOCK_IFP::B:VAL1561-
DOCK_IFP::B:VAL311-
DOCK_IFP::B:VAL491-
DOCK_IFP::B:VAL881-
DOCK_IFP::C:ALA3651-
DOCK_IFP::C:ARG2871-
DOCK_IFP::C:ASN1791-
DOCK_IFP::C:CYS521-
DOCK_IFP::C:CYS571-
DOCK_IFP::C:GLU2021-
DOCK_IFP::C:GLY561-
DOCK_IFP::C:ILE1991-
DOCK_IFP::C:LEU3341-
DOCK_IFP::C:LYS601-
DOCK_IFP::C:NDP8001-
DOCK_IFP::C:PHE1821-
DOCK_IFP::C:PHE2031-
DOCK_IFP::C:PHE3671-
DOCK_IFP::C:PRO1641-
DOCK_IFP::C:PRO3361-
DOCK_IFP::C:SER1781-
DOCK_IFP::C:THR3351-
DOCK_IFP::C:THR511-
DOCK_IFP::C:VAL551-
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_OVERLAP0.621035-
DOCK_MAX_CLASH_OVERLAP0.620994-
DOCK_MAX_CLASH_OVERLAP0.614979-
DOCK_MAX_CLASH_OVERLAP0.614961-
DOCK_MAX_CLASH_OVERLAP0.620864-
DOCK_MAX_CLASH_OVERLAP0.614944-
DOCK_MAX_CLASH_OVERLAP0.662223-
DOCK_MAX_CLASH_OVERLAP0.614948-
DOCK_MAX_CLASH_OVERLAP0.614965-
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_RANK0.969004-
DOCK_PRE_RANK5.100653-
DOCK_PRE_RANK2.830557-
DOCK_PRE_RANK3.200142-
DOCK_PRE_RANK2.543950-
DOCK_PRE_RANK3.138712-
DOCK_PRE_RANK1.504807-
DOCK_PRE_RANK2.877824-
DOCK_PRE_RANK2.513250-
DOCK_PRIMARY_POSE_ID9451-
DOCK_PRIMARY_POSE_ID12854-
DOCK_PRIMARY_POSE_ID3363-
DOCK_PRIMARY_POSE_ID6754-
DOCK_PRIMARY_POSE_ID6053-
DOCK_PRIMARY_POSE_ID5382-
DOCK_PRIMARY_POSE_ID10137-
DOCK_PRIMARY_POSE_ID14220-
DOCK_PRIMARY_POSE_ID8099-
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_t12-
DOCK_REPORT_IDselection_import_t08-
DOCK_REPORT_IDselection_import_t14-
DOCK_REPORT_IDselection_import_t19-
DOCK_REPORT_IDselection_import_t05-
DOCK_REPORT_IDselection_import_t09-
DOCK_REPORT_IDselection_import_t10-
DOCK_REPORT_IDselection_import_t21-
DOCK_REPORT_IDselection_import_t15-
DOCK_RESIDUE_CONTACTSA:ALA283;A:ARG22;A:ARG242;A:ASN20;A:ASP243;A:ASP385;A:ASP44;A:GLU384;A:PHE284;A:SER282;A:THR21;A:THR241;A:THR285-
DOCK_RESIDUE_CONTACTSC:ALA365;C:ARG287;C:ASN179;C:CYS52;C:CYS57;C:GLU202;C:GLY56;C:ILE199;C:LEU334;C:LYS60;C:NDP800;C:PHE182;C:PHE203;C:PHE367;C:PRO164;C:PRO336;C:SER178;C:THR335;C:THR51;C:VAL55-
DOCK_RESIDUE_CONTACTSA:ARG137;A:ARG141;A:ASN103;A:HIS102;A:HIS138;A:MET98;B:ARG113;B:CYS69;B:GLY70;B:GLY72;B:GLY74;B:HIS11;B:ILE73;B:PRO12;B:SER71;B:TYR46-
DOCK_RESIDUE_CONTACTSB:ALA90;B:GLY214;B:GLY215;B:LEU73;B:LYS211;B:LYS89;B:MET70;B:PRO212;B:PRO213;B:VAL88-
DOCK_RESIDUE_CONTACTSA:ARG140;A:ARG144;A:ASN106;A:GLN104;A:HIS105;A:HIS141;A:MET101;B:CYS72;B:GLY73;B:GLY75;B:GLY77;B:HIS14;B:ILE15;B:ILE76;B:MET78;B:SER74;B:TYR49-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:ARG48;B:ASP52;B:ILE182;B:ILE45;B:MET53;B:PHE56;B:SER44;B:TRP47;B:TYR162;B:VAL156;B:VAL31;B:VAL49-
DOCK_RESIDUE_CONTACTSA:ALA15;A:ARG116;A:ARG140;A:ARG144;A:ASN106;A:ASP13;A:CYS72;A:GLY73;A:GLY75;A:GLY77;A:HIS105;A:HIS14;A:HIS141;A:LEU101;A:THR74;A:TYR49-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASP161;A:CYS168;A:GLY205;A:LEU208;A:LEU209;A:LYS13;A:NAP301;A:PHE97;A:PRO210;A:SER95;A:TYR174;A:VAL211-
DOCK_RESIDUE_CONTACTSA:ALA182;A:ARG17;A:ASP181;A:GLY225;A:LEU188;A:LEU226;A:LEU229;A:MET183;A:NDP302;A:PHE113;A:SER227;A:TYR114;A:TYR194;A:VAL230;D:ARG287-
DOCK_SCAFFOLDO=S(=O)(Nc1ccccc1)c1ccccc1-
DOCK_SCAFFOLDO=S(=O)(Nc1ccccc1)c1ccccc1-
DOCK_SCAFFOLDO=S(=O)(Nc1ccccc1)c1ccccc1-
DOCK_SCAFFOLDO=S(=O)(Nc1ccccc1)c1ccccc1-
DOCK_SCAFFOLDO=S(=O)(Nc1ccccc1)c1ccccc1-
DOCK_SCAFFOLDO=S(=O)(Nc1ccccc1)c1ccccc1-
DOCK_SCAFFOLDO=S(=O)(Nc1ccccc1)c1ccccc1-
DOCK_SCAFFOLDO=S(=O)(Nc1ccccc1)c1ccccc1-
DOCK_SCAFFOLDO=S(=O)(Nc1ccccc1)c1ccccc1-
DOCK_SCORE-26.714900-
DOCK_SCORE-21.764300-
DOCK_SCORE-28.116800-
DOCK_SCORE-26.440600-
DOCK_SCORE-25.977500-
DOCK_SCORE-22.512100-
DOCK_SCORE-29.043300-
DOCK_SCORE-25.767200-
DOCK_SCORE-23.722600-
DOCK_SCORE_INTER-27.951600-
DOCK_SCORE_INTER-31.774800-
DOCK_SCORE_INTER-26.170100-
DOCK_SCORE_INTER-23.577400-
DOCK_SCORE_INTER-28.403300-
DOCK_SCORE_INTER-27.606700-
DOCK_SCORE_INTER-31.442700-
DOCK_SCORE_INTER-28.445100-
DOCK_SCORE_INTER-23.596700-
DOCK_SCORE_INTER_KCAL-6.250624-
DOCK_SCORE_INTER_KCAL-6.593750-
DOCK_SCORE_INTER_KCAL-7.509963-
DOCK_SCORE_INTER_KCAL-6.793998-
DOCK_SCORE_INTER_KCAL-5.635977-
DOCK_SCORE_INTER_KCAL-6.676128-
DOCK_SCORE_INTER_KCAL-6.784015-
DOCK_SCORE_INTER_KCAL-7.589284-
DOCK_SCORE_INTER_KCAL-5.631368-
DOCK_SCORE_INTER_NORM-1.183470-
DOCK_SCORE_INTER_NORM-1.323950-
DOCK_SCORE_INTER_NORM-1.150280-
DOCK_SCORE_INTER_NORM-1.090420-
DOCK_SCORE_INTER_NORM-1.164650-
DOCK_SCORE_INTER_NORM-0.983196-
DOCK_SCORE_INTER_NORM-1.310110-
DOCK_SCORE_INTER_NORM-0.982393-
DOCK_SCORE_INTER_NORM-1.185210-
DOCK_SCORE_INTRA2.157900-
DOCK_SCORE_INTRA1.688360-
DOCK_SCORE_INTRA2.184400-
DOCK_SCORE_INTRA2.467630-
DOCK_SCORE_INTRA1.084660-
DOCK_SCORE_INTRA3.658020-
DOCK_SCORE_INTRA1.166120-
DOCK_SCORE_INTRA2.447520-
DOCK_SCORE_INTRA1.813090-
DOCK_SCORE_INTRA_KCAL0.521735-
DOCK_SCORE_INTRA_KCAL0.278523-
DOCK_SCORE_INTRA_KCAL0.873703-
DOCK_SCORE_INTRA_KCAL0.515406-
DOCK_SCORE_INTRA_KCAL0.259067-
DOCK_SCORE_INTRA_KCAL0.584580-
DOCK_SCORE_INTRA_KCAL0.589384-
DOCK_SCORE_INTRA_KCAL0.433049-
DOCK_SCORE_INTRA_KCAL0.403258-
DOCK_SCORE_INTRA_NORM0.089912-
DOCK_SCORE_INTRA_NORM0.045194-
DOCK_SCORE_INTRA_NORM0.091017-
DOCK_SCORE_INTRA_NORM0.048588-
DOCK_SCORE_INTRA_NORM0.102818-
DOCK_SCORE_INTRA_NORM0.070348-
DOCK_SCORE_INTRA_NORM0.152418-
DOCK_SCORE_INTRA_NORM0.075546-
DOCK_SCORE_INTRA_NORM0.101980-
DOCK_SCORE_KCAL-6.715585-
DOCK_SCORE_KCAL-5.198316-
DOCK_SCORE_KCAL-5.376925-
DOCK_SCORE_KCAL-6.936876-
DOCK_SCORE_KCAL-5.666048-
DOCK_SCORE_KCAL-6.380747-
DOCK_SCORE_KCAL-6.315232-
DOCK_SCORE_KCAL-6.204622-
DOCK_SCORE_KCAL-6.154393-
DOCK_SCORE_NORM-0.988442-
DOCK_SCORE_NORM-1.171530-
DOCK_SCORE_NORM-1.210140-
DOCK_SCORE_NORM-1.113120-
DOCK_SCORE_NORM-0.938002-
DOCK_SCORE_NORM-1.073630-
DOCK_SCORE_NORM-0.906847-
DOCK_SCORE_NORM-1.082390-
DOCK_SCORE_NORM-1.101690-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.241555-
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_NORM0.010065-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILET21_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET10_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET15_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_FILET08_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET09_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET19_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET14_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC16H20N2O4S2-
DOCK_SOURCE_FORMULAC16H20N2O4S2-
DOCK_SOURCE_FORMULAC16H20N2O4S2-
DOCK_SOURCE_FORMULAC16H20N2O4S2-
DOCK_SOURCE_FORMULAC16H20N2O4S2-
DOCK_SOURCE_FORMULAC16H20N2O4S2-
DOCK_SOURCE_FORMULAC16H20N2O4S2-
DOCK_SOURCE_FORMULAC16H20N2O4S2-
DOCK_SOURCE_FORMULAC16H20N2O4S2-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_LOGP2.432300-
DOCK_SOURCE_LOGP2.432300-
DOCK_SOURCE_LOGP2.432300-
DOCK_SOURCE_LOGP2.432300-
DOCK_SOURCE_LOGP2.432300-
DOCK_SOURCE_LOGP2.432300-
DOCK_SOURCE_LOGP2.432300-
DOCK_SOURCE_LOGP2.432300-
DOCK_SOURCE_LOGP2.432300-
DOCK_SOURCE_MW368.480000-
DOCK_SOURCE_MW368.480000-
DOCK_SOURCE_MW368.480000-
DOCK_SOURCE_MW368.480000-
DOCK_SOURCE_MW368.480000-
DOCK_SOURCE_MW368.480000-
DOCK_SOURCE_MW368.480000-
DOCK_SOURCE_MW368.480000-
DOCK_SOURCE_MW368.480000-
DOCK_SOURCE_NAMEZ45635483-
DOCK_SOURCE_NAMEZ45635483-
DOCK_SOURCE_NAMEZ45635483-
DOCK_SOURCE_NAMEZ45635483-
DOCK_SOURCE_NAMEZ45635483-
DOCK_SOURCE_NAMEZ45635483-
DOCK_SOURCE_NAMEZ45635483-
DOCK_SOURCE_NAMEZ45635483-
DOCK_SOURCE_NAMEZ45635483-
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_TPSA106.330000-
DOCK_SOURCE_TPSA106.330000-
DOCK_SOURCE_TPSA106.330000-
DOCK_SOURCE_TPSA106.330000-
DOCK_SOURCE_TPSA106.330000-
DOCK_SOURCE_TPSA106.330000-
DOCK_SOURCE_TPSA106.330000-
DOCK_SOURCE_TPSA106.330000-
DOCK_SOURCE_TPSA106.330000-
DOCK_STRAIN_DELTA33.461038-
DOCK_STRAIN_DELTA24.908490-
DOCK_STRAIN_DELTA17.287061-
DOCK_STRAIN_DELTA21.605249-
DOCK_STRAIN_DELTA26.291204-
DOCK_STRAIN_DELTA17.476113-
DOCK_STRAIN_DELTA22.827628-
DOCK_STRAIN_DELTA21.407948-
DOCK_STRAIN_DELTA30.320300-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT19-
DOCK_TARGETT08-
DOCK_TARGETT21-
DOCK_TARGETT15-
DOCK_TARGETT10-
DOCK_TARGETT05-
DOCK_TARGETT09-
DOCK_TARGETT12-
DOCK_TARGETT14-
EXACT_MASS368.08644912Da
FORMULAC16H20N2O4S2-
HBA4-
HBD2-
LOGP2.4323000000000006-
MOL_WEIGHT368.48000000000013g/mol
QED_SCORE0.8640857519633847-
ROTATABLE_BONDS4-
TPSA106.32999999999998A^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
 0.996170229026272 -28.1168 11 0.58 - Best pose
T09 T09 selection_import_t09 1
native pose available
 1.5521669381048986 -23.7226 9 0.43 - Best pose
T12 T12 selection_import_t12 1
native pose available
 2.5350330653132933 -26.7149 14 0.88 - Best pose
T21 T21 selection_import_t21 1
native pose available
 2.5760465111665063 -25.9775 13 0.93 - Best pose
T14 T14 selection_import_t14 1
native pose available
 2.859482682481522 -22.5121 7 0.47 - Best pose
T19 T19 selection_import_t19 1
native pose available
 2.912148041490271 -29.0433 8 0.30 - Best pose
T15 T15 selection_import_t15 1
native pose available
 3.165601413469841 -21.7643 8 0.62 - Best pose
T05 T05 selection_import_t05 1
native pose available
 3.221699438426105 -25.7672 11 0.65 - Best pose
T10 T10 selection_import_t10 1
native pose available
 5.142005379099134 -26.4406 16 0.94 - 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
641 0.996170229026272 -1.32395 -28.1168 8 13 11 0.58 0.50 0.40 0.40 - no geometry warning; 7 clashes; 9 protein contact clashes; 1 severe cofactor-context clash; moderate strain Δ 21.6 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
635 1.5521669381048986 -1.09042 -23.7226 6 14 9 0.43 0.14 0.33 0.33 - no geometry warning; 11 clashes; 8 protein contact clashes; 2 cofactor-context clashes; high strain Δ 33.5 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
647 2.5350330653132933 -1.18347 -26.7149 11 17 14 0.88 0.42 0.50 0.60 - no geometry warning; 9 clashes; 1 protein clash 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
662 2.5760465111665063 -1.18521 -25.9775 10 16 13 0.93 0.67 0.78 0.75 - no geometry warning; 10 clashes; 1 protein clash; moderate strain Δ 24.9 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
643 2.859482682481522 -0.983196 -22.5121 9 13 7 0.47 0.33 0.40 0.60 - no geometry warning; 8 clashes; 2 protein clashes; moderate strain Δ 22.8 Open pose
T19 — T19 1 poses · report selection_import_t19
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
653 2.912148041490271 -1.31011 -29.0433 12 20 8 0.30 0.08 0.20 0.25 - no geometry warning; 7 clashes; 2 protein clashes; moderate strain Δ 26.3 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
651 3.165601413469841 -0.982393 -21.7643 6 10 8 0.62 - - - - no geometry warning; 8 clashes; 2 protein clashes; moderate strain Δ 21.4 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
653 3.221699438426105 -1.16465 -25.7672 9 15 11 0.65 0.29 0.33 0.60 - no geometry warning; 9 clashes; 2 protein clashes; 4 cofactor-context clashes Open pose
T10 — T10 1 poses · report selection_import_t10
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
658 5.142005379099134 -1.15028 -26.4406 13 16 16 0.94 0.85 0.82 0.82 - no geometry warning; 9 clashes; 3 protein clashes; high strain Δ 30.3 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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