FAIRMol

Z56826892

ID 960

DB SELECTIONThis detail page is pinned to the current database context.
Back to results Open docking pose (10)
2D structure

SMILES: Cc1ccc(NC(=S)NC(=O)c2ccc(F)cc2)cc1S(=O)(=O)Nc1cccc(Cl)c1

Formula: C21H17ClFN3O3S2 | MW: 477.97000000000014

LogP: 4.715120000000003 | TPSA: 87.30000000000001

HBA/HBD: 4/3 | RotB: 5

InChIKey: NCOKQDHZCJTXLX-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 H-bond acceptor O ×3 H-bond donor ×3 Gatekeeper aromatic ×3 Ionizable base Metal chelator

Functional group

Carbonyl Amide Secondary amine ×2 Sulfonamide Chlorine Fluorine Thioamide ×2

Ring system

Benzene ×3

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.830365-
DOCK_BASE_INTER_RANK-0.863559-
DOCK_BASE_INTER_RANK-1.161680-
DOCK_BASE_INTER_RANK-0.914653-
DOCK_BASE_INTER_RANK-0.764934-
DOCK_BASE_INTER_RANK-0.865635-
DOCK_BASE_INTER_RANK-0.904736-
DOCK_BASE_INTER_RANK-0.821603-
DOCK_BASE_INTER_RANK-1.177160-
DOCK_BASE_INTER_RANK-1.066450-
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_COUNT13.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT23.000000-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT10-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENTT13-
DOCK_EXPERIMENTT17-
DOCK_EXPERIMENTT19-
DOCK_EXPERIMENTT22-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID3-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID10-
DOCK_EXPERIMENT_ID12-
DOCK_EXPERIMENT_ID13-
DOCK_EXPERIMENT_ID17-
DOCK_EXPERIMENT_ID19-
DOCK_EXPERIMENT_ID22-
DOCK_FINAL_RANK2.690854-
DOCK_FINAL_RANK2.370538-
DOCK_FINAL_RANK2.489012-
DOCK_FINAL_RANK1.943605-
DOCK_FINAL_RANK2.013376-
DOCK_FINAL_RANK1.877745-
DOCK_FINAL_RANK2.715181-
DOCK_FINAL_RANK2.819909-
DOCK_FINAL_RANK2.316088-
DOCK_FINAL_RANK4.104157-
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_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:ALA151-
DOCK_IFP::A:ALA241-
DOCK_IFP::A:ALA321-
DOCK_IFP::A:ALA3631-
DOCK_IFP::A:ALA401-
DOCK_IFP::A:ALA671-
DOCK_IFP::A:ARG1161-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG1541-
DOCK_IFP::A:ARG2281-
DOCK_IFP::A:ARG2771-
DOCK_IFP::A:ARG291-
DOCK_IFP::A:ARG3611-
DOCK_IFP::A:ARG741-
DOCK_IFP::A:ARG971-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN1121-
DOCK_IFP::A:ASN1261-
DOCK_IFP::A:ASN411-
DOCK_IFP::A:ASP1291-
DOCK_IFP::A:ASP131-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:ASP3321-
DOCK_IFP::A:ASP521-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS3751-
DOCK_IFP::A:CYS721-
DOCK_IFP::A:GLN421-
DOCK_IFP::A:GLU2741-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLU731-
DOCK_IFP::A:GLY1961-
DOCK_IFP::A:GLY1971-
DOCK_IFP::A:GLY1991-
DOCK_IFP::A:GLY2291-
DOCK_IFP::A:GLY231-
DOCK_IFP::A:GLY2361-
DOCK_IFP::A:GLY2371-
DOCK_IFP::A:GLY251-
DOCK_IFP::A:GLY2761-
DOCK_IFP::A:GLY3761-
DOCK_IFP::A:GLY711-
DOCK_IFP::A:GLY731-
DOCK_IFP::A:GLY751-
DOCK_IFP::A:GLY771-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS141-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS1971-
DOCK_IFP::A:ILE3781-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE761-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU1301-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2271-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU2631-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:LEU3321-
DOCK_IFP::A:LEU3341-
DOCK_IFP::A:LEU3771-
DOCK_IFP::A:LEU391-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LYS1271-
DOCK_IFP::A:LYS1591-
DOCK_IFP::A:LYS1691-
DOCK_IFP::A:LYS2241-
DOCK_IFP::A:LYS261-
DOCK_IFP::A:LYS571-
DOCK_IFP::A:LYS691-
DOCK_IFP::A:LYS951-
DOCK_IFP::A:MET1011-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET531-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE1701-
DOCK_IFP::A:PHE2301-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE381-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO1131-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO881-
DOCK_IFP::A:SER1571-
DOCK_IFP::A:SER2001-
DOCK_IFP::A:SER2071-
DOCK_IFP::A:SER221-
DOCK_IFP::A:SER271-
DOCK_IFP::A:SER281-
DOCK_IFP::A:SER3641-
DOCK_IFP::A:SER461-
DOCK_IFP::A:SER601-
DOCK_IFP::A:THR1801-
DOCK_IFP::A:THR3601-
DOCK_IFP::A:THR3741-
DOCK_IFP::A:THR441-
DOCK_IFP::A:THR571-
DOCK_IFP::A:THR691-
DOCK_IFP::A:THR741-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TRP251-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1621-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR2211-
DOCK_IFP::A:TYR3311-
DOCK_IFP::A:TYR3891-
DOCK_IFP::A:TYR491-
DOCK_IFP::A:TYR971-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1561-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL301-
DOCK_IFP::A:VAL311-
DOCK_IFP::A:VAL3621-
DOCK_IFP::A:VAL3811-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ARG1161-
DOCK_IFP::B:ARG481-
DOCK_IFP::B:ASP131-
DOCK_IFP::B:ASP521-
DOCK_IFP::B:CYS721-
DOCK_IFP::B:GLY731-
DOCK_IFP::B:GLY771-
DOCK_IFP::B:HIS141-
DOCK_IFP::B:ILE151-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:ILE761-
DOCK_IFP::B:MET531-
DOCK_IFP::B:PHE551-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:SER441-
DOCK_IFP::B:SER741-
DOCK_IFP::B:SER861-
DOCK_IFP::B:THR1801-
DOCK_IFP::B:THR831-
DOCK_IFP::B:TRP471-
DOCK_IFP::B:TYR1621-
DOCK_IFP::B:TYR491-
DOCK_IFP::B:VAL1561-
DOCK_IFP::B:VAL301-
DOCK_IFP::B:VAL311-
DOCK_IFP::B:VAL491-
DOCK_IFP::C:ALA3651-
DOCK_IFP::C:ARG2871-
DOCK_IFP::C:ASP3271-
DOCK_IFP::C:CYS521-
DOCK_IFP::C:CYS571-
DOCK_IFP::C:GLY561-
DOCK_IFP::C:ILE1991-
DOCK_IFP::C:LEU3341-
DOCK_IFP::C:LYS601-
DOCK_IFP::C:MET3331-
DOCK_IFP::C:NDP8001-
DOCK_IFP::C:PHE3671-
DOCK_IFP::C:SER1621-
DOCK_IFP::C:SER3641-
DOCK_IFP::C:THR3351-
DOCK_IFP::C:THR511-
DOCK_IFP::C:VAL551-
DOCK_IFP::D:ALA2681-
DOCK_IFP::D:HIS2671-
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_INTRA_OUTLIER_SIDElow-
DOCK_MAX_CLASH_OVERLAP0.622581-
DOCK_MAX_CLASH_OVERLAP0.618560-
DOCK_MAX_CLASH_OVERLAP0.618533-
DOCK_MAX_CLASH_OVERLAP0.618475-
DOCK_MAX_CLASH_OVERLAP0.618557-
DOCK_MAX_CLASH_OVERLAP0.618534-
DOCK_MAX_CLASH_OVERLAP0.622573-
DOCK_MAX_CLASH_OVERLAP0.618501-
DOCK_MAX_CLASH_OVERLAP0.675176-
DOCK_MAX_CLASH_OVERLAP0.648489-
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_RANK2.649838-
DOCK_PRE_RANK2.341568-
DOCK_PRE_RANK2.450515-
DOCK_PRE_RANK1.887502-
DOCK_PRE_RANK1.983122-
DOCK_PRE_RANK1.834584-
DOCK_PRE_RANK2.654567-
DOCK_PRE_RANK2.795247-
DOCK_PRE_RANK2.247002-
DOCK_PRE_RANK4.062588-
DOCK_PRIMARY_POSE_ID1194-
DOCK_PRIMARY_POSE_ID1851-
DOCK_PRIMARY_POSE_ID4510-
DOCK_PRIMARY_POSE_ID5895-
DOCK_PRIMARY_POSE_ID6558-
DOCK_PRIMARY_POSE_ID7912-
DOCK_PRIMARY_POSE_ID8595-
DOCK_PRIMARY_POSE_ID11359-
DOCK_PRIMARY_POSE_ID12653-
DOCK_PRIMARY_POSE_ID14716-
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_t02-
DOCK_REPORT_IDselection_import_t03-
DOCK_REPORT_IDselection_import_t07-
DOCK_REPORT_IDselection_import_t09-
DOCK_REPORT_IDselection_import_t10-
DOCK_REPORT_IDselection_import_t12-
DOCK_REPORT_IDselection_import_t13-
DOCK_REPORT_IDselection_import_t17-
DOCK_REPORT_IDselection_import_t19-
DOCK_REPORT_IDselection_import_t22-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ARG29;A:ASP22;A:GLU31;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:SER60;A:THR57;A:TRP25;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ALA32;A:ARG97;A:ASP52;A:ILE45;A:LEU94;A:LYS57;A:LYS95;A:MET53;A:NDP301;A:PHE56;A:PHE91;A:PRO88;A:THR180;A:TYR162;A:VAL156;A:VAL30;A:VAL31-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASP161;A:CYS168;A:LEU208;A:LEU209;A:LEU263;A:LYS224;A:MET163;A:MET213;A:NAP301;A:PHE97;A:PRO210;A:SER207;A:TRP221;A:TYR174;A:VAL206;D:ALA268;D:HIS267-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:ARG48;B:ASP52;B:ILE45;B:MET53;B:PHE55;B:PHE56;B:SER44;B:SER86;B:THR180;B:THR83;B:TRP47;B:TYR162;B:VAL156;B:VAL30;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:ILE76;A:SER46;A:THR74;A:TYR49-
DOCK_RESIDUE_CONTACTSA:ARG140;A:ARG144;A:ASN106;A:HIS105;A:HIS141;A:MET101;A:TYR97;B:ARG116;B:ASP13;B:CYS72;B:GLY73;B:GLY77;B:HIS14;B:ILE15;B:ILE76;B:SER74;B:TYR49-
DOCK_RESIDUE_CONTACTSA:ALA67;A:ARG154;A:ARG277;A:ASN112;A:ASP332;A:GLU274;A:GLY199;A:GLY236;A:GLY237;A:GLY276;A:HIS197;A:LYS169;A:LYS69;A:PHE170;A:PRO113;A:SER200;A:TYR331;A:TYR389-
DOCK_RESIDUE_CONTACTSA:ALA363;A:ARG228;A:ARG361;A:CYS375;A:GLY196;A:GLY197;A:GLY229;A:GLY376;A:ILE378;A:LEU227;A:LEU332;A:LEU334;A:LEU377;A:PHE230;A:SER364;A:THR360;A:THR374;A:TYR221;A:VAL362;A:VAL381-
DOCK_RESIDUE_CONTACTSC:ALA365;C:ARG287;C:ASP327;C:CYS52;C:CYS57;C:GLY56;C:ILE199;C:LEU334;C:LYS60;C:MET333;C:NDP800;C:PHE367;C:SER162;C:SER364;C:THR335;C:THR51;C:VAL55-
DOCK_RESIDUE_CONTACTSA:ALA24;A:ALA40;A:ARG74;A:ASN126;A:ASN41;A:ASP129;A:GLN42;A:GLU73;A:GLY23;A:GLY25;A:GLY71;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_SCAFFOLDO=C(NC(=S)Nc1cccc(S(=O)(=O)Nc2ccccc2)c1)c1ccccc1-
DOCK_SCAFFOLDO=C(NC(=S)Nc1cccc(S(=O)(=O)Nc2ccccc2)c1)c1ccccc1-
DOCK_SCAFFOLDO=C(NC(=S)Nc1cccc(S(=O)(=O)Nc2ccccc2)c1)c1ccccc1-
DOCK_SCAFFOLDO=C(NC(=S)Nc1cccc(S(=O)(=O)Nc2ccccc2)c1)c1ccccc1-
DOCK_SCAFFOLDO=C(NC(=S)Nc1cccc(S(=O)(=O)Nc2ccccc2)c1)c1ccccc1-
DOCK_SCAFFOLDO=C(NC(=S)Nc1cccc(S(=O)(=O)Nc2ccccc2)c1)c1ccccc1-
DOCK_SCAFFOLDO=C(NC(=S)Nc1cccc(S(=O)(=O)Nc2ccccc2)c1)c1ccccc1-
DOCK_SCAFFOLDO=C(NC(=S)Nc1cccc(S(=O)(=O)Nc2ccccc2)c1)c1ccccc1-
DOCK_SCAFFOLDO=S(=O)(Nc1ccccc1)c1cccc(NC(=S)N=Cc2ccccc2)c1-
DOCK_SCAFFOLDO=C(NC(=S)Nc1cccc(S(=O)(=O)Nc2ccccc2)c1)c1ccccc1-
DOCK_SCORE-21.085000-
DOCK_SCORE-25.661000-
DOCK_SCORE-31.931500-
DOCK_SCORE-22.751300-
DOCK_SCORE-21.311900-
DOCK_SCORE-19.374600-
DOCK_SCORE-19.168400-
DOCK_SCORE-22.806000-
DOCK_SCORE-58.364600-
DOCK_SCORE-31.847600-
DOCK_SCORE_INTER-25.741300-
DOCK_SCORE_INTER-26.770300-
DOCK_SCORE_INTER-36.012100-
DOCK_SCORE_INTER-28.354200-
DOCK_SCORE_INTER-23.713000-
DOCK_SCORE_INTER-26.834700-
DOCK_SCORE_INTER-28.046800-
DOCK_SCORE_INTER-25.469700-
DOCK_SCORE_INTER-36.491900-
DOCK_SCORE_INTER-33.059900-
DOCK_SCORE_INTER_KCAL-6.148207-
DOCK_SCORE_INTER_KCAL-6.393979-
DOCK_SCORE_INTER_KCAL-8.601346-
DOCK_SCORE_INTER_KCAL-6.772287-
DOCK_SCORE_INTER_KCAL-5.663755-
DOCK_SCORE_INTER_KCAL-6.409361-
DOCK_SCORE_INTER_KCAL-6.698866-
DOCK_SCORE_INTER_KCAL-6.083336-
DOCK_SCORE_INTER_KCAL-8.715944-
DOCK_SCORE_INTER_KCAL-7.896225-
DOCK_SCORE_INTER_NORM-0.830365-
DOCK_SCORE_INTER_NORM-0.863559-
DOCK_SCORE_INTER_NORM-1.161680-
DOCK_SCORE_INTER_NORM-0.914653-
DOCK_SCORE_INTER_NORM-0.764934-
DOCK_SCORE_INTER_NORM-0.865635-
DOCK_SCORE_INTER_NORM-0.904736-
DOCK_SCORE_INTER_NORM-0.821603-
DOCK_SCORE_INTER_NORM-1.177160-
DOCK_SCORE_INTER_NORM-1.066450-
DOCK_SCORE_INTRA4.656260-
DOCK_SCORE_INTRA1.109340-
DOCK_SCORE_INTRA4.080640-
DOCK_SCORE_INTRA5.574450-
DOCK_SCORE_INTRA2.401030-
DOCK_SCORE_INTRA7.453560-
DOCK_SCORE_INTRA7.646990-
DOCK_SCORE_INTRA2.663740-
DOCK_SCORE_INTRA-21.888000-
DOCK_SCORE_INTRA1.212300-
DOCK_SCORE_INTRA_KCAL1.112129-
DOCK_SCORE_INTRA_KCAL0.264961-
DOCK_SCORE_INTRA_KCAL0.974645-
DOCK_SCORE_INTRA_KCAL1.331435-
DOCK_SCORE_INTRA_KCAL0.573476-
DOCK_SCORE_INTRA_KCAL1.780253-
DOCK_SCORE_INTRA_KCAL1.826453-
DOCK_SCORE_INTRA_KCAL0.636224-
DOCK_SCORE_INTRA_KCAL-5.227861-
DOCK_SCORE_INTRA_KCAL0.289553-
DOCK_SCORE_INTRA_NORM0.150202-
DOCK_SCORE_INTRA_NORM0.035785-
DOCK_SCORE_INTRA_NORM0.131634-
DOCK_SCORE_INTRA_NORM0.179821-
DOCK_SCORE_INTRA_NORM0.077453-
DOCK_SCORE_INTRA_NORM0.240437-
DOCK_SCORE_INTRA_NORM0.246677-
DOCK_SCORE_INTRA_NORM0.085927-
DOCK_SCORE_INTRA_NORM-0.706065-
DOCK_SCORE_INTRA_NORM0.039107-
DOCK_SCORE_KCAL-5.036068-
DOCK_SCORE_KCAL-6.129027-
DOCK_SCORE_KCAL-7.626711-
DOCK_SCORE_KCAL-5.434057-
DOCK_SCORE_KCAL-5.090262-
DOCK_SCORE_KCAL-4.627546-
DOCK_SCORE_KCAL-4.578296-
DOCK_SCORE_KCAL-5.447122-
DOCK_SCORE_KCAL-13.940151-
DOCK_SCORE_KCAL-7.606672-
DOCK_SCORE_NORM-0.680163-
DOCK_SCORE_NORM-0.827774-
DOCK_SCORE_NORM-1.030050-
DOCK_SCORE_NORM-0.733913-
DOCK_SCORE_NORM-0.687481-
DOCK_SCORE_NORM-0.624987-
DOCK_SCORE_NORM-0.618335-
DOCK_SCORE_NORM-0.735676-
DOCK_SCORE_NORM-1.882730-
DOCK_SCORE_NORM-1.027340-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.028479-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.006518-
DOCK_SCORE_RESTR1.231420-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.015307-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000919-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000210-
DOCK_SCORE_RESTR_NORM0.039723-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000494-
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_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_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_FILET02_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET03_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET07_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET09_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET10_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET12_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET13_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET17_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET19_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET22_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC21H17ClFN3O3S2-
DOCK_SOURCE_FORMULAC21H17ClFN3O3S2-
DOCK_SOURCE_FORMULAC21H17ClFN3O3S2-
DOCK_SOURCE_FORMULAC21H17ClFN3O3S2-
DOCK_SOURCE_FORMULAC21H17ClFN3O3S2-
DOCK_SOURCE_FORMULAC21H17ClFN3O3S2-
DOCK_SOURCE_FORMULAC21H17ClFN3O3S2-
DOCK_SOURCE_FORMULAC21H17ClFN3O3S2-
DOCK_SOURCE_FORMULAC21H17ClFN3O3S2-
DOCK_SOURCE_FORMULAC21H17ClFN3O3S2-
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_HBA3.000000-
DOCK_SOURCE_HBA4.000000-
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_ATOMS31.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_LOGP4.715120-
DOCK_SOURCE_LOGP4.715120-
DOCK_SOURCE_LOGP4.715120-
DOCK_SOURCE_LOGP4.715120-
DOCK_SOURCE_LOGP4.715120-
DOCK_SOURCE_LOGP4.715120-
DOCK_SOURCE_LOGP4.715120-
DOCK_SOURCE_LOGP4.715120-
DOCK_SOURCE_LOGP5.289920-
DOCK_SOURCE_LOGP4.715120-
DOCK_SOURCE_MW477.970000-
DOCK_SOURCE_MW477.970000-
DOCK_SOURCE_MW477.970000-
DOCK_SOURCE_MW477.970000-
DOCK_SOURCE_MW477.970000-
DOCK_SOURCE_MW477.970000-
DOCK_SOURCE_MW477.970000-
DOCK_SOURCE_MW477.970000-
DOCK_SOURCE_MW477.970000-
DOCK_SOURCE_MW477.970000-
DOCK_SOURCE_NAMEZ56826892-
DOCK_SOURCE_NAMEZ56826892-
DOCK_SOURCE_NAMEZ56826892-
DOCK_SOURCE_NAMEZ56826892-
DOCK_SOURCE_NAMEZ56826892-
DOCK_SOURCE_NAMEZ56826892-
DOCK_SOURCE_NAMEZ56826892-
DOCK_SOURCE_NAMEZ56826892-
DOCK_SOURCE_NAMEZ56826892-
DOCK_SOURCE_NAMEZ56826892-
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_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_TPSA87.300000-
DOCK_SOURCE_TPSA87.300000-
DOCK_SOURCE_TPSA87.300000-
DOCK_SOURCE_TPSA87.300000-
DOCK_SOURCE_TPSA87.300000-
DOCK_SOURCE_TPSA87.300000-
DOCK_SOURCE_TPSA87.300000-
DOCK_SOURCE_TPSA87.300000-
DOCK_SOURCE_TPSA90.790000-
DOCK_SOURCE_TPSA87.300000-
DOCK_STRAIN_DELTA30.137013-
DOCK_STRAIN_DELTA22.857878-
DOCK_STRAIN_DELTA28.737407-
DOCK_STRAIN_DELTA37.683573-
DOCK_STRAIN_DELTA23.716951-
DOCK_STRAIN_DELTA31.290356-
DOCK_STRAIN_DELTA39.741410-
DOCK_STRAIN_DELTA19.765936-
DOCK_STRAIN_DELTA43.439526-
DOCK_STRAIN_DELTA30.437388-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT02-
DOCK_TARGETT03-
DOCK_TARGETT07-
DOCK_TARGETT09-
DOCK_TARGETT10-
DOCK_TARGETT12-
DOCK_TARGETT13-
DOCK_TARGETT17-
DOCK_TARGETT19-
DOCK_TARGETT22-
EXACT_MASS477.038389304Da
FORMULAC21H17ClFN3O3S2-
HBA4-
HBD3-
LOGP4.715120000000003-
MOL_WEIGHT477.97000000000014g/mol
QED_SCORE0.46291748440229774-
ROTATABLE_BONDS5-
TPSA87.30000000000001A^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
T12 T12 selection_import_t12 1
native pose available
 1.8777448127256184 -19.3746 14 0.88 - Best pose
T09 T09 selection_import_t09 1
native pose available
 1.9436046199643353 -22.7513 14 0.67 - Best pose
T10 T10 selection_import_t10 1
native pose available
 2.013375696079133 -21.3119 16 0.94 - Best pose
T19 T19 selection_import_t19 1
native pose available
 2.316087839707507 -58.3646 8 0.30 - Best pose
T03 T03 selection_import_t03 1
native pose available
 2.3705378259640018 -25.661 16 0.80 - Best pose
T07 T07 selection_import_t07 1
native pose available
 2.489012354934417 -31.9315 13 0.68 - Best pose
T02 T02 selection_import_t02 1
native pose available
 2.6908538270493585 -21.085 15 0.71 - Best pose
T13 T13 selection_import_t13 1
native pose available
 2.715181301617068 -19.1684 13 0.68 - Best pose
T17 T17 selection_import_t17 1
native pose available
 2.8199088495293476 -22.806 7 0.58 - Best pose
T22 T22 selection_import_t22 1
native pose available
 4.104156564970094 -31.8476 19 0.90 - Best 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
460 1.8777448127256184 -0.865635 -19.3746 4 17 14 0.88 0.08 0.10 0.20 - no geometry warning; 11 clashes; 1 protein clash; high strain Δ 31.3 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
477 1.9436046199643353 -0.914653 -22.7513 6 18 14 0.67 0.14 0.17 0.33 - no geometry warning; 14 clashes; 8 protein contact clashes; 1 severe cofactor-context clash; high strain Δ 37.7 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
462 2.013375696079133 -0.764934 -21.3119 5 17 16 0.94 0.31 0.36 0.36 - no geometry warning; 11 clashes; 10 protein contact clashes; moderate strain Δ 23.7 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
452 2.316087839707507 -1.17716 -58.3646 6 17 8 0.30 0.17 0.40 0.25 - no geometry warning; 13 clashes; 1 protein clash; 1 severe cofactor-context clash; very favorable intra outlier; high strain Δ 43.4 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
496 2.3705378259640018 -0.863559 -25.661 1 17 16 0.80 0.14 0.20 0.20 - no geometry warning; 11 clashes; 1 protein clash; moderate strain Δ 22.9 Open 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
447 2.489012354934417 -1.16168 -31.9315 6 18 13 0.68 0.17 0.20 0.40 - no geometry warning; 11 clashes; 1 protein clash; 2 cofactor-context clashes; moderate strain Δ 28.7 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
516 2.6908538270493585 -0.830365 -21.085 1 19 15 0.71 0.00 0.00 0.00 - no geometry warning; 13 clashes; 1 protein clash; 1 cofactor-context clash; high strain Δ 30.1 Open pose
T13 — T13 1 poses · report selection_import_t13
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
465 2.715181301617068 -0.904736 -19.1684 10 18 13 0.68 0.44 0.43 0.43 - no geometry warning; 12 clashes; 1 protein clash; high strain Δ 39.7 Open pose
T17 — T17 1 poses · report selection_import_t17
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
516 2.8199088495293476 -0.821603 -22.806 3 20 7 0.58 0.00 0.00 0.00 - no geometry warning; 10 clashes; 1 protein clash 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
478 4.104156564970094 -1.06645 -31.8476 11 23 19 0.90 0.47 0.45 0.55 - no geometry warning; 14 clashes; 2 protein clashes; high strain Δ 30.4 Open pose
Loading PharmaFP-250 analysis…

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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