FAIRMol

Z32377576

ID 586

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

SMILES: NS(=O)(=O)c1ccc(CCNC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)cc1

Formula: C15H16ClN3O5S2 | MW: 417.89600000000013

LogP: 0.6072999999999997 | TPSA: 149.42

HBA/HBD: 5/3 | RotB: 6

InChIKey: IRYKXDYOTQBKHB-UHFFFAOYSA-N

Recognized patterns

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

Bio motif

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

Functional group

Carbonyl Amide Secondary amine Sulfonamide ×2 Chlorine

Ring system

Benzene ×2

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.467120-
DOCK_BASE_INTER_RANK-1.111730-
DOCK_BASE_INTER_RANK-0.932022-
DOCK_BASE_INTER_RANK-1.164810-
DOCK_BASE_INTER_RANK-0.991228-
DOCK_BASE_INTER_RANK-0.996974-
DOCK_BASE_INTER_RANK-0.797676-
DOCK_BASE_INTER_RANK-0.955549-
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_COUNT8.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT23.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENTT05-
DOCK_EXPERIMENTT10-
DOCK_EXPERIMENTT06-
DOCK_EXPERIMENTT22-
DOCK_EXPERIMENTT01-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID22-
DOCK_EXPERIMENT_ID21-
DOCK_EXPERIMENT_ID5-
DOCK_EXPERIMENT_ID18-
DOCK_EXPERIMENT_ID10-
DOCK_EXPERIMENT_ID6-
DOCK_FINAL_RANK1.281315-
DOCK_FINAL_RANK3.519690-
DOCK_FINAL_RANK3.649116-
DOCK_FINAL_RANK4.144949-
DOCK_FINAL_RANK4.496744-
DOCK_FINAL_RANK4.392249-
DOCK_FINAL_RANK5.625706-
DOCK_FINAL_RANK1.961709-
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:ALA101-
DOCK_IFP::A:ALA151-
DOCK_IFP::A:ALA1581-
DOCK_IFP::A:ALA1821-
DOCK_IFP::A:ALA241-
DOCK_IFP::A:ALA341-
DOCK_IFP::A:ALA401-
DOCK_IFP::A:ARG1001-
DOCK_IFP::A:ARG1161-
DOCK_IFP::A:ARG1371-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1411-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG591-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN1261-
DOCK_IFP::A:ASN411-
DOCK_IFP::A:ASP1291-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP1811-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:ASP541-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS521-
DOCK_IFP::A:CYS721-
DOCK_IFP::A:GLN421-
DOCK_IFP::A:GLN561-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU211-
DOCK_IFP::A:GLU2171-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLU731-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:GLY211-
DOCK_IFP::A:GLY2251-
DOCK_IFP::A:GLY231-
DOCK_IFP::A:GLY251-
DOCK_IFP::A:GLY491-
DOCK_IFP::A:GLY731-
DOCK_IFP::A:GLY751-
DOCK_IFP::A:GLY771-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS141-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS2411-
DOCK_IFP::A:ILE1061-
DOCK_IFP::A:ILE1601-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:ILE471-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE761-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU1011-
DOCK_IFP::A:LEU1301-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU391-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:LEU901-
DOCK_IFP::A:LEU971-
DOCK_IFP::A:LYS1271-
DOCK_IFP::A:LYS1591-
DOCK_IFP::A:LYS261-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET1831-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET551-
DOCK_IFP::A:MET981-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE381-
DOCK_IFP::A:PHE581-
DOCK_IFP::A:PHE941-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2241-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:PRO911-
DOCK_IFP::A:PRO991-
DOCK_IFP::A:SER1091-
DOCK_IFP::A:SER1111-
DOCK_IFP::A:SER1121-
DOCK_IFP::A:SER141-
DOCK_IFP::A:SER1571-
DOCK_IFP::A:SER2071-
DOCK_IFP::A:SER221-
DOCK_IFP::A:SER271-
DOCK_IFP::A:SER281-
DOCK_IFP::A:SER461-
DOCK_IFP::A:SER601-
DOCK_IFP::A:SER991-
DOCK_IFP::A:THR1371-
DOCK_IFP::A:THR3351-
DOCK_IFP::A:THR441-
DOCK_IFP::A:THR571-
DOCK_IFP::A:THR691-
DOCK_IFP::A:THR741-
DOCK_IFP::A:THR861-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TRP251-
DOCK_IFP::A:TRP491-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1661-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR491-
DOCK_IFP::A:TYR571-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2301-
DOCK_IFP::A:VAL321-
DOCK_IFP::A:VAL331-
DOCK_IFP::A:VAL531-
DOCK_IFP::A:VAL581-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:CYS691-
DOCK_IFP::B:GLY701-
DOCK_IFP::B:GLY721-
DOCK_IFP::B:GLY741-
DOCK_IFP::B:HIS111-
DOCK_IFP::B:ILE731-
DOCK_IFP::B:PRO121-
DOCK_IFP::B:SER431-
DOCK_IFP::B:SER711-
DOCK_IFP::B:TYR461-
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_OVERLAP0.675451-
DOCK_MAX_CLASH_OVERLAP0.618354-
DOCK_MAX_CLASH_OVERLAP0.618368-
DOCK_MAX_CLASH_OVERLAP0.618398-
DOCK_MAX_CLASH_OVERLAP0.618470-
DOCK_MAX_CLASH_OVERLAP0.693794-
DOCK_MAX_CLASH_OVERLAP0.727926-
DOCK_MAX_CLASH_OVERLAP0.618436-
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_RANK4.098163-
DOCK_PRE_RANK1.226746-
DOCK_PRE_RANK4.448785-
DOCK_PRE_RANK3.604741-
DOCK_PRE_RANK5.600137-
DOCK_PRE_RANK1.923958-
DOCK_PRE_RANK3.485221-
DOCK_PRE_RANK4.366557-
DOCK_PRIMARY_POSE_ID4624-
DOCK_PRIMARY_POSE_ID12120-
DOCK_PRIMARY_POSE_ID590-
DOCK_PRIMARY_POSE_ID6677-
DOCK_PRIMARY_POSE_ID14832-
DOCK_PRIMARY_POSE_ID14155-
DOCK_PRIMARY_POSE_ID3956-
DOCK_PRIMARY_POSE_ID3276-
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_t10-
DOCK_REPORT_IDselection_import_t07-
DOCK_REPORT_IDselection_import_t05-
DOCK_REPORT_IDselection_import_t01-
DOCK_REPORT_IDselection_import_t21-
DOCK_REPORT_IDselection_import_t06-
DOCK_REPORT_IDselection_import_t22-
DOCK_REPORT_IDselection_import_t18-
DOCK_RESIDUE_CONTACTSA:CYS52;A:GLU18;A:GLY49;A:ILE106;A:ILE339;A:LEU17;A:MET113;A:SER109;A:SER14;A:THR335;A:TYR110;A:VAL53;A:VAL58-
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:SER112;A:TYR194;A:VAL230;D:ARG287-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ASP22;A:GLU31;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO62;A:SER60;A:THR137;A:THR57;A:TRP25;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASP161;A:CYS168;A:GLU217;A:GLY205;A:LEU208;A:LEU209;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:PRO99;A:SER207;A:TRP221;A:TYR174;A:VAL206-
DOCK_RESIDUE_CONTACTSA:ALA34;A:ARG100;A:ARG59;A:ASP54;A:GLN56;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE58;A:PHE94;A:PRO91;A:THR86;A:TRP49;A:TYR166;A:TYR57;A:VAL32;A:VAL33-
DOCK_RESIDUE_CONTACTSA:ALA158;A:ALA24;A:ALA40;A:ASN126;A:ASN41;A:ASP129;A:GLN42;A:GLU21;A:GLU73;A:GLY23;A:GLY25;A:LEU130;A:LEU39;A:LYS127;A:LYS159;A:LYS26;A:PHE38;A:SER157;A:SER22;A:SER27;A:SER28;A:THR44;A:THR69-
DOCK_RESIDUE_CONTACTSA:ALA15;A:ARG116;A:ARG140;A:ARG144;A:ASN106;A:CYS72;A:GLY73;A:GLY75;A:GLY77;A:HIS105;A:HIS14;A:HIS141;A:ILE76;A:LEU101;A:SER46;A:THR74;A:TYR49-
DOCK_RESIDUE_CONTACTSA:ARG137;A:ARG141;A:ASN103;A:HIS102;A:MET98;A:SER99;B:CYS69;B:GLY70;B:GLY72;B:GLY74;B:HIS11;B:ILE73;B:PRO12;B:SER43;B:SER71;B:TYR46-
DOCK_SCAFFOLDO=C(NCCc1ccccc1)c1ccccc1-
DOCK_SCAFFOLDO=C(NCCc1ccccc1)c1ccccc1-
DOCK_SCAFFOLDO=C(NCCc1ccccc1)c1ccccc1-
DOCK_SCAFFOLDO=C(NCCc1ccccc1)c1ccccc1-
DOCK_SCAFFOLDO=C(NCCc1ccccc1)c1ccccc1-
DOCK_SCAFFOLDO=C(NCCc1ccccc1)c1ccccc1-
DOCK_SCAFFOLDO=C(NCCc1ccccc1)c1ccccc1-
DOCK_SCAFFOLDO=C(NCCc1ccccc1)c1ccccc1-
DOCK_SCORE-29.219100-
DOCK_SCORE-21.420300-
DOCK_SCORE-22.629200-
DOCK_SCORE-38.328900-
DOCK_SCORE-25.579200-
DOCK_SCORE-24.952800-
DOCK_SCORE-21.497900-
DOCK_SCORE-23.608700-
DOCK_SCORE_INTER-30.285200-
DOCK_SCORE_INTER-24.232600-
DOCK_SCORE_INTER-25.921300-
DOCK_SCORE_INTER-20.739600-
DOCK_SCORE_INTER-28.904900-
DOCK_SCORE_INTER-25.771900-
DOCK_SCORE_INTER-38.145000-
DOCK_SCORE_INTER-24.844300-
DOCK_SCORE_INTER_KCAL-9.110781-
DOCK_SCORE_INTER_KCAL-4.953571-
DOCK_SCORE_INTER_KCAL-6.155515-
DOCK_SCORE_INTER_KCAL-5.787860-
DOCK_SCORE_INTER_KCAL-5.933962-
DOCK_SCORE_INTER_KCAL-6.191199-
DOCK_SCORE_INTER_KCAL-7.233499-
DOCK_SCORE_INTER_KCAL-6.903820-
DOCK_SCORE_INTER_NORM-1.164810-
DOCK_SCORE_INTER_NORM-0.955549-
DOCK_SCORE_INTER_NORM-1.111730-
DOCK_SCORE_INTER_NORM-0.996974-
DOCK_SCORE_INTER_NORM-1.467120-
DOCK_SCORE_INTER_NORM-0.991228-
DOCK_SCORE_INTER_NORM-0.797676-
DOCK_SCORE_INTER_NORM-0.932022-
DOCK_SCORE_INTRA3.325680-
DOCK_SCORE_INTRA3.346400-
DOCK_SCORE_INTRA0.968496-
DOCK_SCORE_INTRA-0.680711-
DOCK_SCORE_INTRA0.623882-
DOCK_SCORE_INTRA-0.183844-
DOCK_SCORE_INTRA3.142700-
DOCK_SCORE_INTRA1.066100-
DOCK_SCORE_INTRA_KCAL0.254634-
DOCK_SCORE_INTRA_KCAL0.750621-
DOCK_SCORE_INTRA_KCAL0.149012-
DOCK_SCORE_INTRA_KCAL0.794325-
DOCK_SCORE_INTRA_KCAL-0.043910-
DOCK_SCORE_INTRA_KCAL-0.162585-
DOCK_SCORE_INTRA_KCAL0.799274-
DOCK_SCORE_INTRA_KCAL0.231321-
DOCK_SCORE_INTRA_NORM0.127911-
DOCK_SCORE_INTRA_NORM-0.007071-
DOCK_SCORE_INTRA_NORM0.128708-
DOCK_SCORE_INTRA_NORM0.023995-
DOCK_SCORE_INTRA_NORM-0.026181-
DOCK_SCORE_INTRA_NORM0.041004-
DOCK_SCORE_INTRA_NORM0.037250-
DOCK_SCORE_INTRA_NORM0.120873-
DOCK_SCORE_KCAL-5.116153-
DOCK_SCORE_KCAL-5.638844-
DOCK_SCORE_KCAL-6.109490-
DOCK_SCORE_KCAL-5.404894-
DOCK_SCORE_KCAL-9.154704-
DOCK_SCORE_KCAL-6.978865-
DOCK_SCORE_KCAL-5.959876-
DOCK_SCORE_KCAL-5.134687-
DOCK_SCORE_NORM-1.474190-
DOCK_SCORE_NORM-0.823858-
DOCK_SCORE_NORM-0.983817-
DOCK_SCORE_NORM-0.870354-
DOCK_SCORE_NORM-0.826841-
DOCK_SCORE_NORM-0.959724-
DOCK_SCORE_NORM-0.908027-
DOCK_SCORE_NORM-1.123810-
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_FILET18_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET01_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET05_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET21_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET07_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET06_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET22_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET10_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC15H16ClN3O5S2-
DOCK_SOURCE_FORMULAC15H16ClN3O5S2-
DOCK_SOURCE_FORMULAC15H16ClN3O5S2-
DOCK_SOURCE_FORMULAC15H16ClN3O5S2-
DOCK_SOURCE_FORMULAC15H16ClN3O5S2-
DOCK_SOURCE_FORMULAC15H16ClN3O5S2-
DOCK_SOURCE_FORMULAC15H16ClN3O5S2-
DOCK_SOURCE_FORMULAC15H16ClN3O5S2-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
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_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_LOGP0.607300-
DOCK_SOURCE_LOGP0.607300-
DOCK_SOURCE_LOGP0.607300-
DOCK_SOURCE_LOGP0.607300-
DOCK_SOURCE_LOGP0.607300-
DOCK_SOURCE_LOGP0.607300-
DOCK_SOURCE_LOGP0.607300-
DOCK_SOURCE_LOGP0.607300-
DOCK_SOURCE_MW417.896000-
DOCK_SOURCE_MW417.896000-
DOCK_SOURCE_MW417.896000-
DOCK_SOURCE_MW417.896000-
DOCK_SOURCE_MW417.896000-
DOCK_SOURCE_MW417.896000-
DOCK_SOURCE_MW417.896000-
DOCK_SOURCE_MW417.896000-
DOCK_SOURCE_NAMEZ32377576-
DOCK_SOURCE_NAMEZ32377576-
DOCK_SOURCE_NAMEZ32377576-
DOCK_SOURCE_NAMEZ32377576-
DOCK_SOURCE_NAMEZ32377576-
DOCK_SOURCE_NAMEZ32377576-
DOCK_SOURCE_NAMEZ32377576-
DOCK_SOURCE_NAMEZ32377576-
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_TPSA149.420000-
DOCK_SOURCE_TPSA149.420000-
DOCK_SOURCE_TPSA149.420000-
DOCK_SOURCE_TPSA149.420000-
DOCK_SOURCE_TPSA149.420000-
DOCK_SOURCE_TPSA149.420000-
DOCK_SOURCE_TPSA149.420000-
DOCK_SOURCE_TPSA149.420000-
DOCK_STRAIN_DELTA28.312143-
DOCK_STRAIN_DELTA33.170322-
DOCK_STRAIN_DELTA33.762305-
DOCK_STRAIN_DELTA20.538166-
DOCK_STRAIN_DELTA26.378921-
DOCK_STRAIN_DELTA36.967371-
DOCK_STRAIN_DELTA20.447105-
DOCK_STRAIN_DELTA31.929475-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT07-
DOCK_TARGETT05-
DOCK_TARGETT21-
DOCK_TARGETT18-
DOCK_TARGETT01-
DOCK_TARGETT06-
DOCK_TARGETT10-
DOCK_TARGETT22-
EXACT_MASS417.021990292Da
FORMULAC15H16ClN3O5S2-
HBA5-
HBD3-
LOGP0.6072999999999997-
MOL_WEIGHT417.89600000000013g/mol
QED_SCORE0.628732063743141-
ROTATABLE_BONDS6-
TPSA149.42A^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
T07 T07 selection_import_t07 1
native pose available
 1.281315128434903 -29.2191 16 0.84 - Best pose
T18 T18 selection_import_t18 1
native pose available
 1.9617089119884996 -21.4203 9 0.69 - Best pose
T01 T01 selection_import_t01 1
native pose available
 3.519689719153305 -22.6292 18 0.86 - Best pose
T06 T06 selection_import_t06 1
native pose available
 3.6491157227042055 -24.9528 17 0.81 - Best pose
T05 T05 selection_import_t05 1
native pose available
 4.1449485637692485 -25.5792 12 0.71 - Best pose
T10 T10 selection_import_t10 1
native pose available
 4.392249020894027 -23.6087 16 0.94 - Best pose
T21 T21 selection_import_t21 1
native pose available
 4.496744275640383 -21.4979 12 0.86 - Best pose
T22 T22 selection_import_t22 1
native pose available
 5.62570554899604 -38.3289 21 1.00 - Best pose
T07 — T07 1 poses · report selection_import_t07
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
561 1.281315128434903 -1.16481 -29.2191 3 17 16 0.84 0.17 0.40 0.40 - no geometry warning; 8 clashes; 1 protein clash; 1 cofactor-context clash; high strain Δ 37.0 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
599 1.9617089119884996 -0.797676 -21.4203 7 13 9 0.69 - - - - no geometry warning; 7 clashes; 1 protein clash; moderate strain Δ 28.3 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
590 3.519689719153305 -0.991228 -22.6292 5 19 18 0.86 0.00 0.20 0.20 - no geometry warning; 8 clashes; 2 protein clashes; moderate strain Δ 26.4 Open pose
T06 — T06 1 poses · report selection_import_t06
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
570 3.6491157227042055 -0.996974 -24.9528 4 20 17 0.81 0.40 0.25 0.25 - no geometry warning; 9 clashes; 2 protein clashes; high strain Δ 31.9 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
566 4.1449485637692485 -1.11173 -25.5792 12 17 12 0.71 0.43 0.33 0.60 - no geometry warning; 9 clashes; 3 protein clashes; 8 cofactor-context clashes; high strain Δ 33.2 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
581 4.392249020894027 -0.932022 -23.6087 14 17 16 0.94 0.62 0.64 0.64 - no geometry warning; 7 clashes; 2 protein clashes; moderate strain Δ 20.5 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
597 4.496744275640383 -0.955549 -21.4979 11 16 12 0.86 0.50 0.56 0.50 - no geometry warning; 8 clashes; 3 protein clashes; high strain Δ 33.8 Open pose
T22 — T22 1 poses · report selection_import_t22
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
594 5.62570554899604 -1.46712 -38.3289 11 23 21 1.00 0.40 0.36 0.45 - no geometry warning; 8 clashes; 5 protein clashes; moderate strain Δ 20.4 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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