FAIRMol

Z44866976

ID 940

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

SMILES: O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)N/N=C\c1ccc(O)c(O)c1O

Formula: C20H23N3O7S | MW: 449.4850000000003

LogP: 0.9071999999999996 | TPSA: 148.76

HBA/HBD: 8/4 | RotB: 7

InChIKey: NMXNPWKITYWSKN-BKUYFWCQSA-N

Recognized patterns

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

Bio motif

Catechol ×2 Resorcinol Hinge binder (C=O-NH) Hinge binder (NH-C=O) Sulfonamide bioisostere H-bond acceptor N ×2 H-bond acceptor O ×4 H-bond donor ×4 Gatekeeper aromatic ×2 Metal chelator

Functional group

Carbonyl Amide Phenol ×3 Sulfonamide Imine Ether

Ring system

Benzene ×2

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.817046-
DOCK_BASE_INTER_RANK-0.918058-
DOCK_BASE_INTER_RANK-1.402970-
DOCK_BASE_INTER_RANK-1.055100-
DOCK_BASE_INTER_RANK-0.861067-
DOCK_BASE_INTER_RANK-1.062270-
DOCK_BASE_INTER_RANK-1.019210-
DOCK_BASE_INTER_RANK-0.870960-
DOCK_BASE_INTER_RANK-0.819792-
DOCK_BASE_INTER_RANK-0.781668-
DOCK_BASE_INTER_RANK-1.051490-
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_COUNT13.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT05-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENTT13-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENTT19-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID5-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID8-
DOCK_EXPERIMENT_ID11-
DOCK_EXPERIMENT_ID12-
DOCK_EXPERIMENT_ID13-
DOCK_EXPERIMENT_ID14-
DOCK_EXPERIMENT_ID15-
DOCK_EXPERIMENT_ID16-
DOCK_EXPERIMENT_ID19-
DOCK_FINAL_RANK2.470080-
DOCK_FINAL_RANK2.867756-
DOCK_FINAL_RANK1.415661-
DOCK_FINAL_RANK0.058299-
DOCK_FINAL_RANK2.624180-
DOCK_FINAL_RANK4.779003-
DOCK_FINAL_RANK4.772269-
DOCK_FINAL_RANK3.275744-
DOCK_FINAL_RANK4.500872-
DOCK_FINAL_RANK4.031122-
DOCK_FINAL_RANK3.298631-
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:ALA1111-
DOCK_IFP::A:ALA2091-
DOCK_IFP::A:ALA671-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG1541-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG2421-
DOCK_IFP::A:ARG2771-
DOCK_IFP::A:ARG291-
DOCK_IFP::A:ARG3371-
DOCK_IFP::A:ARG501-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN1121-
DOCK_IFP::A:ASN911-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP2431-
DOCK_IFP::A:ASP3851-
DOCK_IFP::A:ASP471-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:GLN2201-
DOCK_IFP::A:GLU1861-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLU2171-
DOCK_IFP::A:GLU2741-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:GLY1171-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:GLY1991-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:GLY2141-
DOCK_IFP::A:GLY2151-
DOCK_IFP::A:GLY2361-
DOCK_IFP::A:GLY2371-
DOCK_IFP::A:GLY2761-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS1971-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:HIS2411-
DOCK_IFP::A:ILE1261-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:LEU3391-
DOCK_IFP::A:LYS131-
DOCK_IFP::A:LYS1781-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:LYS2201-
DOCK_IFP::A:LYS691-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:LYS931-
DOCK_IFP::A:MET1011-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET2331-
DOCK_IFP::A:MET701-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE1701-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE3831-
DOCK_IFP::A:PHE511-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO1131-
DOCK_IFP::A:PRO1871-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO2751-
DOCK_IFP::A:SER1111-
DOCK_IFP::A:SER2001-
DOCK_IFP::A:SER2071-
DOCK_IFP::A:SER2821-
DOCK_IFP::A:SER951-
DOCK_IFP::A:THR2411-
DOCK_IFP::A:THR571-
DOCK_IFP::A:THR711-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TRP921-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR2101-
DOCK_IFP::A:TYR3891-
DOCK_IFP::A:TYR971-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1871-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL2371-
DOCK_IFP::A:VAL3351-
DOCK_IFP::A:VAL3361-
DOCK_IFP::A:VAL881-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ALA2091-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:ARG1161-
DOCK_IFP::B:ARG461-
DOCK_IFP::B:ARG741-
DOCK_IFP::B:ASN2081-
DOCK_IFP::B:ASN2451-
DOCK_IFP::B:ASP131-
DOCK_IFP::B:ASP711-
DOCK_IFP::B:CYS721-
DOCK_IFP::B:GLY2141-
DOCK_IFP::B:GLY731-
DOCK_IFP::B:GLY751-
DOCK_IFP::B:GLY771-
DOCK_IFP::B:HIS141-
DOCK_IFP::B:ILE151-
DOCK_IFP::B:LEU731-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:LYS891-
DOCK_IFP::B:MET701-
DOCK_IFP::B:PRO1871-
DOCK_IFP::B:PRO2121-
DOCK_IFP::B:PRO2131-
DOCK_IFP::B:SER741-
DOCK_IFP::B:TYR2101-
DOCK_IFP::B:TYR491-
DOCK_IFP::B:VAL881-
DOCK_IFP::C:ARG2221-
DOCK_IFP::C:ARG2281-
DOCK_IFP::C:GLN1651-
DOCK_IFP::C:GLY1961-
DOCK_IFP::C:GLY1971-
DOCK_IFP::C:GLY2861-
DOCK_IFP::C:ILE2851-
DOCK_IFP::C:LEU2271-
DOCK_IFP::C:NDP8001-
DOCK_IFP::C:PHE1981-
DOCK_IFP::C:PHE2301-
DOCK_IFP::C:TYR2211-
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_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.616183-
DOCK_MAX_CLASH_OVERLAP0.617820-
DOCK_MAX_CLASH_OVERLAP0.617811-
DOCK_MAX_CLASH_OVERLAP0.615410-
DOCK_MAX_CLASH_OVERLAP0.615416-
DOCK_MAX_CLASH_OVERLAP0.615472-
DOCK_MAX_CLASH_OVERLAP0.617851-
DOCK_MAX_CLASH_OVERLAP0.644919-
DOCK_MAX_CLASH_OVERLAP0.615758-
DOCK_MAX_CLASH_OVERLAP0.653589-
DOCK_MAX_CLASH_OVERLAP0.615656-
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_RANK2.407321-
DOCK_PRE_RANK2.809243-
DOCK_PRE_RANK1.325171-
DOCK_PRE_RANK0.019916-
DOCK_PRE_RANK2.581008-
DOCK_PRE_RANK4.741553-
DOCK_PRE_RANK4.673802-
DOCK_PRE_RANK3.202754-
DOCK_PRE_RANK4.443473-
DOCK_PRE_RANK3.992830-
DOCK_PRE_RANK3.227369-
DOCK_PRIMARY_POSE_ID1309-
DOCK_PRIMARY_POSE_ID3351-
DOCK_PRIMARY_POSE_ID4714-
DOCK_PRIMARY_POSE_ID5374-
DOCK_PRIMARY_POSE_ID7425-
DOCK_PRIMARY_POSE_ID8092-
DOCK_PRIMARY_POSE_ID8781-
DOCK_PRIMARY_POSE_ID9445-
DOCK_PRIMARY_POSE_ID10131-
DOCK_PRIMARY_POSE_ID10793-
DOCK_PRIMARY_POSE_ID12851-
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_t02-
DOCK_REPORT_IDselection_import_t05-
DOCK_REPORT_IDselection_import_t07-
DOCK_REPORT_IDselection_import_t08-
DOCK_REPORT_IDselection_import_t11-
DOCK_REPORT_IDselection_import_t12-
DOCK_REPORT_IDselection_import_t13-
DOCK_REPORT_IDselection_import_t14-
DOCK_REPORT_IDselection_import_t15-
DOCK_REPORT_IDselection_import_t16-
DOCK_REPORT_IDselection_import_t19-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ARG29;A:GLU31;A:GLY117;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:THR57;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ARG17;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:MET233;A:NDP302;A:PHE113;A:SER111;A:TYR194;A:VAL237;D:ARG287-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASP161;A:CYS168;A:GLU217;A:LEU208;A:LEU209;A:LYS178;A:LYS220;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:SER207;A:SER95;A:TRP221;A:TYR174;A:VAL206-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASP161;A:CYS168;A:GLY205;A:LEU209;A:LYS13;A:MET163;A:NAP301;A:PHE97;A:PRO210;A:TRP221;A:TYR174;A:VAL206-
DOCK_RESIDUE_CONTACTSA:GLN220;A:GLU192;A:GLY191;A:HIS144;A:HIS222;A:ILE126;A:LEU194;A:PHE189;A:PHE190;A:PHE51;A:PHE74;A:THR71;A:VAL187;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSA:ARG140;A:ARG144;A:ASN106;A:HIS105;A:HIS141;A:MET101;A:TYR97;B:ARG116;B:ARG46;B:ASP13;B:CYS72;B:GLY73;B:GLY75;B:GLY77;B:HIS14;B:ILE15;B:SER74;B:TYR49-
DOCK_RESIDUE_CONTACTSA:ALA111;A:ALA67;A:ALA90;A:ARG154;A:ARG277;A:ASN112;A:GLU274;A:GLY199;A:GLY236;A:GLY237;A:GLY276;A:HIS197;A:LYS69;A:PHE170;A:PRO113;A:PRO275;A:SER200;A:TYR389-
DOCK_RESIDUE_CONTACTSA:ARG242;A:ARG337;A:ARG50;A:ASP243;A:ASP385;A:ASP47;A:GLU384;A:LEU339;A:PHE383;A:SER282;A:THR241;A:VAL335;A:VAL336-
DOCK_RESIDUE_CONTACTSB:ALA209;B:ALA90;B:ARG74;B:ASN208;B:ASN245;B:ASP71;B:GLY214;B:LEU73;B:LYS211;B:LYS89;B:MET70;B:PRO187;B:PRO212;B:PRO213;B:TYR210;B:VAL88-
DOCK_RESIDUE_CONTACTSA:ALA209;A:ALA90;A:ASN91;A:GLU186;A:GLY214;A:GLY215;A:LYS211;A:LYS89;A:LYS93;A:MET70;A:PRO187;A:PRO212;A:PRO213;A:TRP92;A:TYR210;A:VAL88-
DOCK_RESIDUE_CONTACTSC:ARG222;C:ARG228;C:GLN165;C:GLY196;C:GLY197;C:GLY286;C:ILE285;C:LEU227;C:NDP800;C:PHE198;C:PHE230;C:TYR221-
DOCK_SCAFFOLDO=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)NN=Cc1ccccc1-
DOCK_SCAFFOLDO=S(=O)(c1ccc(CCC=NN=Cc2ccccc2)cc1)N1CCOCC1-
DOCK_SCAFFOLDO=S(=O)(c1ccc(CCC=NN=Cc2ccccc2)cc1)N1CCOCC1-
DOCK_SCAFFOLDO=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)NN=Cc1ccccc1-
DOCK_SCAFFOLDO=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)NN=Cc1ccccc1-
DOCK_SCAFFOLDO=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)NN=Cc1ccccc1-
DOCK_SCAFFOLDO=S(=O)(c1ccc(CCC=NN=Cc2ccccc2)cc1)N1CCOCC1-
DOCK_SCAFFOLDO=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)NN=Cc1ccccc1-
DOCK_SCAFFOLDO=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)NN=Cc1ccccc1-
DOCK_SCAFFOLDO=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)NN=Cc1ccccc1-
DOCK_SCAFFOLDO=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)NN=Cc1ccccc1-
DOCK_SCORE-22.427400-
DOCK_SCORE-26.793700-
DOCK_SCORE-43.358300-
DOCK_SCORE-30.904300-
DOCK_SCORE-23.541000-
DOCK_SCORE-31.240000-
DOCK_SCORE-26.299000-
DOCK_SCORE-22.825700-
DOCK_SCORE-23.115100-
DOCK_SCORE-24.471900-
DOCK_SCORE-29.137100-
DOCK_SCORE_INTER-25.328400-
DOCK_SCORE_INTER-28.459800-
DOCK_SCORE_INTER-43.492200-
DOCK_SCORE_INTER-32.708100-
DOCK_SCORE_INTER-26.693100-
DOCK_SCORE_INTER-32.930400-
DOCK_SCORE_INTER-31.595500-
DOCK_SCORE_INTER-26.999800-
DOCK_SCORE_INTER-25.413500-
DOCK_SCORE_INTER-24.231700-
DOCK_SCORE_INTER-32.596300-
DOCK_SCORE_INTER_KCAL-6.049587-
DOCK_SCORE_INTER_KCAL-6.797509-
DOCK_SCORE_INTER_KCAL-10.387938-
DOCK_SCORE_INTER_KCAL-7.812199-
DOCK_SCORE_INTER_KCAL-6.375540-
DOCK_SCORE_INTER_KCAL-7.865294-
DOCK_SCORE_INTER_KCAL-7.546459-
DOCK_SCORE_INTER_KCAL-6.448794-
DOCK_SCORE_INTER_KCAL-6.069913-
DOCK_SCORE_INTER_KCAL-5.787645-
DOCK_SCORE_INTER_KCAL-7.785496-
DOCK_SCORE_INTER_NORM-0.817046-
DOCK_SCORE_INTER_NORM-0.918058-
DOCK_SCORE_INTER_NORM-1.402970-
DOCK_SCORE_INTER_NORM-1.055100-
DOCK_SCORE_INTER_NORM-0.861067-
DOCK_SCORE_INTER_NORM-1.062270-
DOCK_SCORE_INTER_NORM-1.019210-
DOCK_SCORE_INTER_NORM-0.870960-
DOCK_SCORE_INTER_NORM-0.819792-
DOCK_SCORE_INTER_NORM-0.781668-
DOCK_SCORE_INTER_NORM-1.051490-
DOCK_SCORE_INTRA2.901060-
DOCK_SCORE_INTRA1.666050-
DOCK_SCORE_INTRA0.133916-
DOCK_SCORE_INTRA1.803740-
DOCK_SCORE_INTRA3.152100-
DOCK_SCORE_INTRA1.690410-
DOCK_SCORE_INTRA5.296480-
DOCK_SCORE_INTRA4.174110-
DOCK_SCORE_INTRA2.130720-
DOCK_SCORE_INTRA-0.240154-
DOCK_SCORE_INTRA3.459270-
DOCK_SCORE_INTRA_KCAL0.692907-
DOCK_SCORE_INTRA_KCAL0.397929-
DOCK_SCORE_INTRA_KCAL0.031985-
DOCK_SCORE_INTRA_KCAL0.430816-
DOCK_SCORE_INTRA_KCAL0.752866-
DOCK_SCORE_INTRA_KCAL0.403748-
DOCK_SCORE_INTRA_KCAL1.265043-
DOCK_SCORE_INTRA_KCAL0.996969-
DOCK_SCORE_INTRA_KCAL0.508914-
DOCK_SCORE_INTRA_KCAL-0.057360-
DOCK_SCORE_INTRA_KCAL0.826233-
DOCK_SCORE_INTRA_NORM0.093583-
DOCK_SCORE_INTRA_NORM0.053743-
DOCK_SCORE_INTRA_NORM0.004320-
DOCK_SCORE_INTRA_NORM0.058185-
DOCK_SCORE_INTRA_NORM0.101681-
DOCK_SCORE_INTRA_NORM0.054529-
DOCK_SCORE_INTRA_NORM0.170854-
DOCK_SCORE_INTRA_NORM0.134649-
DOCK_SCORE_INTRA_NORM0.068733-
DOCK_SCORE_INTRA_NORM-0.007747-
DOCK_SCORE_INTRA_NORM0.111589-
DOCK_SCORE_KCAL-5.356695-
DOCK_SCORE_KCAL-6.399568-
DOCK_SCORE_KCAL-10.355957-
DOCK_SCORE_KCAL-7.381368-
DOCK_SCORE_KCAL-5.622674-
DOCK_SCORE_KCAL-7.461549-
DOCK_SCORE_KCAL-6.281411-
DOCK_SCORE_KCAL-5.451827-
DOCK_SCORE_KCAL-5.520949-
DOCK_SCORE_KCAL-5.845015-
DOCK_SCORE_KCAL-6.959280-
DOCK_SCORE_NORM-0.723463-
DOCK_SCORE_NORM-0.864314-
DOCK_SCORE_NORM-1.398650-
DOCK_SCORE_NORM-0.996914-
DOCK_SCORE_NORM-0.759387-
DOCK_SCORE_NORM-1.007740-
DOCK_SCORE_NORM-0.848356-
DOCK_SCORE_NORM-0.736312-
DOCK_SCORE_NORM-0.745648-
DOCK_SCORE_NORM-0.789415-
DOCK_SCORE_NORM-0.939905-
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_RESTR0.167741-
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_RESTR_NORM0.005411-
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_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_FILET02_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET05_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET07_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET08_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET11_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_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_FILET19_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC20H23N3O7S-
DOCK_SOURCE_FORMULAC20H23N3O7S-
DOCK_SOURCE_FORMULAC20H23N3O7S-
DOCK_SOURCE_FORMULAC20H23N3O7S-
DOCK_SOURCE_FORMULAC20H23N3O7S-
DOCK_SOURCE_FORMULAC20H23N3O7S-
DOCK_SOURCE_FORMULAC20H23N3O7S-
DOCK_SOURCE_FORMULAC20H23N3O7S-
DOCK_SOURCE_FORMULAC20H23N3O7S-
DOCK_SOURCE_FORMULAC20H23N3O7S-
DOCK_SOURCE_FORMULAC20H23N3O7S-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
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_HEAVY_ATOMS31.000000-
DOCK_SOURCE_LOGP0.907200-
DOCK_SOURCE_LOGP1.747500-
DOCK_SOURCE_LOGP1.747500-
DOCK_SOURCE_LOGP0.907200-
DOCK_SOURCE_LOGP0.907200-
DOCK_SOURCE_LOGP0.907200-
DOCK_SOURCE_LOGP1.747500-
DOCK_SOURCE_LOGP0.907200-
DOCK_SOURCE_LOGP0.907200-
DOCK_SOURCE_LOGP0.907200-
DOCK_SOURCE_LOGP0.907200-
DOCK_SOURCE_MW449.485000-
DOCK_SOURCE_MW449.485000-
DOCK_SOURCE_MW449.485000-
DOCK_SOURCE_MW449.485000-
DOCK_SOURCE_MW449.485000-
DOCK_SOURCE_MW449.485000-
DOCK_SOURCE_MW449.485000-
DOCK_SOURCE_MW449.485000-
DOCK_SOURCE_MW449.485000-
DOCK_SOURCE_MW449.485000-
DOCK_SOURCE_MW449.485000-
DOCK_SOURCE_NAMEZ44866976-
DOCK_SOURCE_NAMEZ44866976-
DOCK_SOURCE_NAMEZ44866976-
DOCK_SOURCE_NAMEZ44866976-
DOCK_SOURCE_NAMEZ44866976-
DOCK_SOURCE_NAMEZ44866976-
DOCK_SOURCE_NAMEZ44866976-
DOCK_SOURCE_NAMEZ44866976-
DOCK_SOURCE_NAMEZ44866976-
DOCK_SOURCE_NAMEZ44866976-
DOCK_SOURCE_NAMEZ44866976-
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_RINGS3.000000-
DOCK_SOURCE_TPSA148.760000-
DOCK_SOURCE_TPSA152.250000-
DOCK_SOURCE_TPSA152.250000-
DOCK_SOURCE_TPSA148.760000-
DOCK_SOURCE_TPSA148.760000-
DOCK_SOURCE_TPSA148.760000-
DOCK_SOURCE_TPSA152.250000-
DOCK_SOURCE_TPSA148.760000-
DOCK_SOURCE_TPSA148.760000-
DOCK_SOURCE_TPSA148.760000-
DOCK_SOURCE_TPSA148.760000-
DOCK_STRAIN_DELTA40.696378-
DOCK_STRAIN_DELTA38.791653-
DOCK_STRAIN_DELTA52.132179-
DOCK_STRAIN_DELTA28.672360-
DOCK_STRAIN_DELTA31.296348-
DOCK_STRAIN_DELTA28.139414-
DOCK_STRAIN_DELTA55.215266-
DOCK_STRAIN_DELTA45.084487-
DOCK_STRAIN_DELTA38.282415-
DOCK_STRAIN_DELTA28.620706-
DOCK_STRAIN_DELTA44.360210-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_TARGETT02-
DOCK_TARGETT05-
DOCK_TARGETT07-
DOCK_TARGETT08-
DOCK_TARGETT11-
DOCK_TARGETT12-
DOCK_TARGETT13-
DOCK_TARGETT14-
DOCK_TARGETT15-
DOCK_TARGETT16-
DOCK_TARGETT19-
EXACT_MASS449.12567107599995Da
FORMULAC20H23N3O7S-
HBA8-
HBD4-
LOGP0.9071999999999996-
MOL_WEIGHT449.4850000000003g/mol
QED_SCORE0.2787961487938951-
ROTATABLE_BONDS7-
TPSA148.76A^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
 0.05829920103739172 -30.9043 11 0.58 - Best pose
T07 T07 selection_import_t07 1
native pose available
 1.4156605545140337 -43.3583 16 0.84 - Best pose
T02 T02 selection_import_t02 1
native pose available
 2.4700797108431822 -22.4274 13 0.62 - Best pose
T11 T11 selection_import_t11 1
native pose available
 2.6241796803607684 -23.541 14 0.78 - Best pose
T05 T05 selection_import_t05 1
native pose available
 2.867756166472061 -26.7937 11 0.65 - Best pose
T14 T14 selection_import_t14 1
native pose available
 3.275743878737262 -22.8257 8 0.53 - Best pose
T19 T19 selection_import_t19 1
native pose available
 3.2986306516203525 -29.1371 11 0.41 - Best pose
T16 T16 selection_import_t16 1
native pose available
 4.031122152407257 -24.4719 6 0.50 - Best pose
T15 T15 selection_import_t15 1
native pose available
 4.500872485938668 -23.1151 10 0.77 - Best pose
T13 T13 selection_import_t13 1
native pose available
 4.7722691848813374 -26.299 13 0.68 - Best pose
T12 T12 selection_import_t12 1
native pose available
 4.779003355861554 -31.24 15 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
633 0.05829920103739172 -1.0551 -30.9043 6 13 11 0.58 0.17 0.20 0.20 - no geometry warning; 10 clashes; 2 severe cofactor-context clashes; moderate strain Δ 28.7 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
651 1.4156605545140337 -1.40297 -43.3583 15 18 16 0.84 0.67 0.60 0.60 - no geometry warning; 10 clashes; 1 protein clash; 1 severe cofactor-context clash; high strain Δ 52.1 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
631 2.4700797108431822 -0.817046 -22.4274 2 16 13 0.62 0.20 0.20 0.20 - no geometry warning; 13 clashes; 1 protein clash; 2 cofactor-context clashes; high strain Δ 40.7 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
651 2.6241796803607684 -0.861067 -23.541 5 15 14 0.78 0.60 0.60 0.50 - no geometry warning; 11 clashes; 1 protein clash; high strain Δ 31.3 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
641 2.867756166472061 -0.918058 -26.7937 7 12 11 0.65 0.43 0.33 0.60 - no geometry warning; 10 clashes; 2 protein clashes; 2 severe cofactor-context clashes; high strain Δ 38.8 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
637 3.275743878737262 -0.87096 -22.8257 9 13 8 0.53 0.17 0.40 0.40 - no geometry warning; 12 clashes; 1 protein clash; high strain Δ 45.1 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
650 3.2986306516203525 -1.05149 -29.1371 15 12 11 0.41 0.25 0.60 0.50 - no geometry warning; 9 clashes; 3 protein clashes; 2 severe cofactor-context clashes; high strain Δ 44.4 Open pose
T16 — T16 1 poses · report selection_import_t16
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
628 4.031122152407257 -0.781668 -24.4719 5 16 6 0.50 - - - - no geometry warning; 11 clashes; 2 protein clashes; moderate strain Δ 28.6 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
645 4.500872485938668 -0.819792 -23.1151 6 16 10 0.77 - - - - no geometry warning; 10 clashes; 3 protein clashes; high strain Δ 38.3 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
651 4.7722691848813374 -1.01921 -26.299 12 18 13 0.68 0.44 0.57 0.57 - no geometry warning; 11 clashes; 3 protein clashes; high strain Δ 55.2 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
640 4.779003355861554 -1.06227 -31.24 16 18 15 0.94 0.58 0.60 0.60 - no geometry warning; 9 clashes; 3 protein clashes; moderate strain Δ 28.1 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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