FAIRMol

Z49604116

ID 666

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

SMILES: CCN(CC)S(=O)(=O)c1cccc(C(=O)N/N=C\c2ccc(O)c(O)c2O)c1

Formula: C18H21N3O6S | MW: 407.4480000000002

LogP: 1.5978000000000003 | TPSA: 139.53

HBA/HBD: 7/4 | RotB: 7

InChIKey: GFKPOHYPSCNWCD-ODLFYWEKSA-N

Recognized patterns

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

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 ×3 H-bond donor ×4 Gatekeeper aromatic ×2 Metal chelator

Functional group

Carbonyl Amide Phenol ×3 Sulfonamide Imine

Ring system

Benzene ×2

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.946596-
DOCK_BASE_INTER_RANK-1.104610-
DOCK_BASE_INTER_RANK-1.008660-
DOCK_BASE_INTER_RANK-1.251570-
DOCK_BASE_INTER_RANK-0.928563-
DOCK_BASE_INTER_RANK-0.967244-
DOCK_BASE_INTER_RANK-0.984200-
DOCK_BASE_INTER_RANK-0.799965-
DOCK_BASE_INTER_RANK-0.995794-
DOCK_BASE_INTER_RANK-1.141570-
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_COUNT7.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT10.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT23.000000-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT05-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENTT17-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENTT22-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID3-
DOCK_EXPERIMENT_ID5-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID12-
DOCK_EXPERIMENT_ID14-
DOCK_EXPERIMENT_ID17-
DOCK_EXPERIMENT_ID21-
DOCK_EXPERIMENT_ID22-
DOCK_FINAL_RANK0.111501-
DOCK_FINAL_RANK4.101860-
DOCK_FINAL_RANK3.083164-
DOCK_FINAL_RANK0.572252-
DOCK_FINAL_RANK4.338577-
DOCK_FINAL_RANK4.946405-
DOCK_FINAL_RANK4.593979-
DOCK_FINAL_RANK3.964060-
DOCK_FINAL_RANK4.981163-
DOCK_FINAL_RANK5.139476-
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:ALA241-
DOCK_IFP::A:ALA3631-
DOCK_IFP::A:ALA401-
DOCK_IFP::A:ALA701-
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:ARG2421-
DOCK_IFP::A:ARG3311-
DOCK_IFP::A:ARG3371-
DOCK_IFP::A:ARG921-
DOCK_IFP::A:ARG971-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN411-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:ASP2431-
DOCK_IFP::A:ASP3851-
DOCK_IFP::A:ASP681-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS3751-
DOCK_IFP::A:GLN361-
DOCK_IFP::A:GLN421-
DOCK_IFP::A:GLU2171-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:GLU431-
DOCK_IFP::A:GLU731-
DOCK_IFP::A:GLY211-
DOCK_IFP::A:GLY2291-
DOCK_IFP::A:GLY231-
DOCK_IFP::A:GLY251-
DOCK_IFP::A:GLY3761-
DOCK_IFP::A:GLY471-
DOCK_IFP::A:GLY711-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS4281-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:ILE461-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU3321-
DOCK_IFP::A:LEU3341-
DOCK_IFP::A:LEU3391-
DOCK_IFP::A:LEU3821-
DOCK_IFP::A:LEU391-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LYS1271-
DOCK_IFP::A:LYS1781-
DOCK_IFP::A:LYS2201-
DOCK_IFP::A:LYS261-
DOCK_IFP::A:LYS571-
DOCK_IFP::A:LYS901-
DOCK_IFP::A:LYS951-
DOCK_IFP::A:MET1011-
DOCK_IFP::A:MET1691-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET3331-
DOCK_IFP::A:MET3861-
DOCK_IFP::A:MET531-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE1981-
DOCK_IFP::A:PHE2301-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE381-
DOCK_IFP::A:PHE3831-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO3381-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:PRO881-
DOCK_IFP::A:PRO931-
DOCK_IFP::A:PRO991-
DOCK_IFP::A:SER1111-
DOCK_IFP::A:SER1121-
DOCK_IFP::A:SER221-
DOCK_IFP::A:SER2271-
DOCK_IFP::A:SER271-
DOCK_IFP::A:SER281-
DOCK_IFP::A:SER2821-
DOCK_IFP::A:SER3641-
DOCK_IFP::A:SER601-
DOCK_IFP::A:SER951-
DOCK_IFP::A:THR2411-
DOCK_IFP::A:THR3741-
DOCK_IFP::A:THR441-
DOCK_IFP::A:THR451-
DOCK_IFP::A:THR571-
DOCK_IFP::A:THR691-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TRP251-
DOCK_IFP::A:TYR1141-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR941-
DOCK_IFP::A:TYR971-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL2301-
DOCK_IFP::A:VAL3351-
DOCK_IFP::A:VAL3361-
DOCK_IFP::A:VAL3621-
DOCK_IFP::A:VAL871-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ARG1131-
DOCK_IFP::B:ARG1161-
DOCK_IFP::B:ARG481-
DOCK_IFP::B:ASP101-
DOCK_IFP::B:ASP131-
DOCK_IFP::B:ASP521-
DOCK_IFP::B:CYS691-
DOCK_IFP::B:CYS721-
DOCK_IFP::B:GLY701-
DOCK_IFP::B:GLY721-
DOCK_IFP::B:GLY731-
DOCK_IFP::B:GLY741-
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:LEU941-
DOCK_IFP::B:MET531-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PRO121-
DOCK_IFP::B:SER441-
DOCK_IFP::B:SER711-
DOCK_IFP::B:SER741-
DOCK_IFP::B:SER861-
DOCK_IFP::B:THR831-
DOCK_IFP::B:TRP471-
DOCK_IFP::B:TYR1621-
DOCK_IFP::B:TYR461-
DOCK_IFP::B:TYR491-
DOCK_IFP::B:VAL1561-
DOCK_IFP::B:VAL301-
DOCK_IFP::B:VAL311-
DOCK_IFP::B:VAL491-
DOCK_IFP::B:VAL871-
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_OVERLAP0.615871-
DOCK_MAX_CLASH_OVERLAP0.636329-
DOCK_MAX_CLASH_OVERLAP0.646866-
DOCK_MAX_CLASH_OVERLAP0.614618-
DOCK_MAX_CLASH_OVERLAP0.673530-
DOCK_MAX_CLASH_OVERLAP0.614632-
DOCK_MAX_CLASH_OVERLAP0.614588-
DOCK_MAX_CLASH_OVERLAP0.620195-
DOCK_MAX_CLASH_OVERLAP0.621100-
DOCK_MAX_CLASH_OVERLAP0.729989-
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_RANK0.056475-
DOCK_PRE_RANK4.033746-
DOCK_PRE_RANK3.008482-
DOCK_PRE_RANK0.501524-
DOCK_PRE_RANK4.266850-
DOCK_PRE_RANK4.888257-
DOCK_PRE_RANK4.519716-
DOCK_PRE_RANK3.892505-
DOCK_PRE_RANK4.906701-
DOCK_PRE_RANK5.062107-
DOCK_PRIMARY_POSE_ID1127-
DOCK_PRIMARY_POSE_ID1766-
DOCK_PRIMARY_POSE_ID3042-
DOCK_PRIMARY_POSE_ID4410-
DOCK_PRIMARY_POSE_ID5811-
DOCK_PRIMARY_POSE_ID7812-
DOCK_PRIMARY_POSE_ID9183-
DOCK_PRIMARY_POSE_ID11275-
DOCK_PRIMARY_POSE_ID13951-
DOCK_PRIMARY_POSE_ID14605-
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_t05-
DOCK_REPORT_IDselection_import_t07-
DOCK_REPORT_IDselection_import_t09-
DOCK_REPORT_IDselection_import_t12-
DOCK_REPORT_IDselection_import_t14-
DOCK_REPORT_IDselection_import_t17-
DOCK_REPORT_IDselection_import_t21-
DOCK_REPORT_IDselection_import_t22-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ASP22;A:GLN36;A:GLU31;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO62;A:SER60;A:THR57;A:TRP25;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ARG92;A:ARG97;A:ILE45;A:LEU94;A:LYS57;A:LYS90;A:LYS95;A:MET53;A:NDP301;A:PHE56;A:PHE91;A:PRO88;A:PRO93;A:VAL87-
DOCK_RESIDUE_CONTACTSA:ARG17;A:LEU229;A:NDP302;A:PHE113;A:SER111;A:SER112;A:SER227;A:TYR114;A:TYR194;A:VAL230-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASP161;A:CYS168;A:GLU217;A:LEU208;A:LEU209;A:LYS178;A:LYS220;A:MET169;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:PRO99;A:SER95;A:TRP221;A:TYR174-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:ARG48;B:ASP52;B:ILE182;B:ILE45;B:LEU94;B:MET53;B:PHE56;B:SER44;B:SER86;B:THR83;B:TRP47;B:TYR162;B:VAL156;B:VAL30;B:VAL31;B:VAL49;B:VAL87-
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:ARG242;A:ARG337;A:ASP243;A:ASP385;A:GLU384;A:LEU339;A:LEU382;A:MET386;A:PHE383;A:PRO338;A:SER282;A:THR241;A:VAL335;A:VAL336-
DOCK_RESIDUE_CONTACTSA:ALA363;A:ARG331;A:CYS375;A:GLY229;A:GLY376;A:HIS428;A:LEU332;A:LEU334;A:MET333;A:PHE198;A:PHE230;A:SER364;A:THR374;A:VAL362-
DOCK_RESIDUE_CONTACTSA:ARG137;A:ARG141;A:ASN103;A:HIS102;A:TYR94;B:ARG113;B:ASP10;B:CYS69;B:GLY70;B:GLY72;B:GLY74;B:HIS11;B:ILE73;B:PRO12;B:SER71;B:TYR46-
DOCK_RESIDUE_CONTACTSA:ALA24;A:ALA40;A:ALA70;A:ASN41;A:ASP68;A:GLN42;A:GLU43;A:GLU73;A:GLY23;A:GLY25;A:GLY47;A:GLY71;A:ILE46;A:LEU39;A:LYS127;A:LYS26;A:PHE38;A:SER22;A:SER27;A:SER28;A:THR44;A:THR45;A:THR69-
DOCK_SCAFFOLDO=C(NN=Cc1ccccc1)c1ccccc1-
DOCK_SCAFFOLDC(=NN=Cc1ccccc1)c1ccccc1-
DOCK_SCAFFOLDC(=NN=Cc1ccccc1)c1ccccc1-
DOCK_SCAFFOLDC(=NN=Cc1ccccc1)c1ccccc1-
DOCK_SCAFFOLDO=C(NN=Cc1ccccc1)c1ccccc1-
DOCK_SCAFFOLDO=C(NN=Cc1ccccc1)c1ccccc1-
DOCK_SCAFFOLDO=C(NN=Cc1ccccc1)c1ccccc1-
DOCK_SCAFFOLDO=C(NN=Cc1ccccc1)c1ccccc1-
DOCK_SCAFFOLDC(=NN=Cc1ccccc1)c1ccccc1-
DOCK_SCAFFOLDO=C(NN=Cc1ccccc1)c1ccccc1-
DOCK_SCORE-19.490600-
DOCK_SCORE-32.796700-
DOCK_SCORE-32.552700-
DOCK_SCORE-37.067100-
DOCK_SCORE-24.678700-
DOCK_SCORE-20.830100-
DOCK_SCORE-26.611400-
DOCK_SCORE-19.092400-
DOCK_SCORE-30.477900-
DOCK_SCORE-25.620300-
DOCK_SCORE_INTER-26.504700-
DOCK_SCORE_INTER-30.929100-
DOCK_SCORE_INTER-28.242300-
DOCK_SCORE_INTER-35.043900-
DOCK_SCORE_INTER-25.999800-
DOCK_SCORE_INTER-27.082800-
DOCK_SCORE_INTER-27.557600-
DOCK_SCORE_INTER-22.399000-
DOCK_SCORE_INTER-27.882200-
DOCK_SCORE_INTER-31.964000-
DOCK_SCORE_INTER_KCAL-6.330542-
DOCK_SCORE_INTER_KCAL-7.387292-
DOCK_SCORE_INTER_KCAL-6.745560-
DOCK_SCORE_INTER_KCAL-8.370095-
DOCK_SCORE_INTER_KCAL-6.209948-
DOCK_SCORE_INTER_KCAL-6.468618-
DOCK_SCORE_INTER_KCAL-6.582023-
DOCK_SCORE_INTER_KCAL-5.349912-
DOCK_SCORE_INTER_KCAL-6.659552-
DOCK_SCORE_INTER_KCAL-7.634474-
DOCK_SCORE_INTER_NORM-0.946596-
DOCK_SCORE_INTER_NORM-1.104610-
DOCK_SCORE_INTER_NORM-1.008660-
DOCK_SCORE_INTER_NORM-1.251570-
DOCK_SCORE_INTER_NORM-0.928563-
DOCK_SCORE_INTER_NORM-0.967244-
DOCK_SCORE_INTER_NORM-0.984200-
DOCK_SCORE_INTER_NORM-0.799965-
DOCK_SCORE_INTER_NORM-0.995794-
DOCK_SCORE_INTER_NORM-1.141570-
DOCK_SCORE_INTRA7.014040-
DOCK_SCORE_INTRA-1.867670-
DOCK_SCORE_INTRA-4.310350-
DOCK_SCORE_INTRA-2.023290-
DOCK_SCORE_INTRA1.321100-
DOCK_SCORE_INTRA6.252700-
DOCK_SCORE_INTRA0.946191-
DOCK_SCORE_INTRA3.306650-
DOCK_SCORE_INTRA-2.595660-
DOCK_SCORE_INTRA6.343710-
DOCK_SCORE_INTRA_KCAL1.675275-
DOCK_SCORE_INTRA_KCAL-0.446086-
DOCK_SCORE_INTRA_KCAL-1.029510-
DOCK_SCORE_INTRA_KCAL-0.483255-
DOCK_SCORE_INTRA_KCAL0.315539-
DOCK_SCORE_INTRA_KCAL1.493432-
DOCK_SCORE_INTRA_KCAL0.225994-
DOCK_SCORE_INTRA_KCAL0.789780-
DOCK_SCORE_INTRA_KCAL-0.619963-
DOCK_SCORE_INTRA_KCAL1.515170-
DOCK_SCORE_INTRA_NORM0.250502-
DOCK_SCORE_INTRA_NORM-0.066703-
DOCK_SCORE_INTRA_NORM-0.153941-
DOCK_SCORE_INTRA_NORM-0.072260-
DOCK_SCORE_INTRA_NORM0.047182-
DOCK_SCORE_INTRA_NORM0.223311-
DOCK_SCORE_INTRA_NORM0.033793-
DOCK_SCORE_INTRA_NORM0.118095-
DOCK_SCORE_INTRA_NORM-0.092702-
DOCK_SCORE_INTRA_NORM0.226561-
DOCK_SCORE_KCAL-4.655252-
DOCK_SCORE_KCAL-7.833361-
DOCK_SCORE_KCAL-7.775082-
DOCK_SCORE_KCAL-8.853329-
DOCK_SCORE_KCAL-5.894409-
DOCK_SCORE_KCAL-4.975186-
DOCK_SCORE_KCAL-6.356026-
DOCK_SCORE_KCAL-4.560143-
DOCK_SCORE_KCAL-7.279525-
DOCK_SCORE_KCAL-6.119306-
DOCK_SCORE_NORM-0.696094-
DOCK_SCORE_NORM-1.171310-
DOCK_SCORE_NORM-1.162600-
DOCK_SCORE_NORM-1.323830-
DOCK_SCORE_NORM-0.881380-
DOCK_SCORE_NORM-0.743934-
DOCK_SCORE_NORM-0.950408-
DOCK_SCORE_NORM-0.681870-
DOCK_SCORE_NORM-1.088500-
DOCK_SCORE_NORM-0.915010-
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_RESTR0.000000-
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_NORM0.000000-
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_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_FILET05_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_FILET12_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET14_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET17_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET21_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET22_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC18H21N3O6S-
DOCK_SOURCE_FORMULAC18H21N3O6S-
DOCK_SOURCE_FORMULAC18H21N3O6S-
DOCK_SOURCE_FORMULAC18H21N3O6S-
DOCK_SOURCE_FORMULAC18H21N3O6S-
DOCK_SOURCE_FORMULAC18H21N3O6S-
DOCK_SOURCE_FORMULAC18H21N3O6S-
DOCK_SOURCE_FORMULAC18H21N3O6S-
DOCK_SOURCE_FORMULAC18H21N3O6S-
DOCK_SOURCE_FORMULAC18H21N3O6S-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
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_ATOMS28.000000-
DOCK_SOURCE_HEAVY_ATOMS28.000000-
DOCK_SOURCE_HEAVY_ATOMS28.000000-
DOCK_SOURCE_HEAVY_ATOMS28.000000-
DOCK_SOURCE_HEAVY_ATOMS28.000000-
DOCK_SOURCE_HEAVY_ATOMS28.000000-
DOCK_SOURCE_HEAVY_ATOMS28.000000-
DOCK_SOURCE_HEAVY_ATOMS28.000000-
DOCK_SOURCE_HEAVY_ATOMS28.000000-
DOCK_SOURCE_HEAVY_ATOMS28.000000-
DOCK_SOURCE_LOGP1.597800-
DOCK_SOURCE_LOGP2.172600-
DOCK_SOURCE_LOGP2.172600-
DOCK_SOURCE_LOGP2.172600-
DOCK_SOURCE_LOGP1.597800-
DOCK_SOURCE_LOGP1.597800-
DOCK_SOURCE_LOGP1.597800-
DOCK_SOURCE_LOGP1.597800-
DOCK_SOURCE_LOGP2.172600-
DOCK_SOURCE_LOGP1.597800-
DOCK_SOURCE_MW407.448000-
DOCK_SOURCE_MW407.448000-
DOCK_SOURCE_MW407.448000-
DOCK_SOURCE_MW407.448000-
DOCK_SOURCE_MW407.448000-
DOCK_SOURCE_MW407.448000-
DOCK_SOURCE_MW407.448000-
DOCK_SOURCE_MW407.448000-
DOCK_SOURCE_MW407.448000-
DOCK_SOURCE_MW407.448000-
DOCK_SOURCE_NAMEZ49604116-
DOCK_SOURCE_NAMEZ49604116-
DOCK_SOURCE_NAMEZ49604116-
DOCK_SOURCE_NAMEZ49604116-
DOCK_SOURCE_NAMEZ49604116-
DOCK_SOURCE_NAMEZ49604116-
DOCK_SOURCE_NAMEZ49604116-
DOCK_SOURCE_NAMEZ49604116-
DOCK_SOURCE_NAMEZ49604116-
DOCK_SOURCE_NAMEZ49604116-
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_RINGS2.000000-
DOCK_SOURCE_TPSA139.530000-
DOCK_SOURCE_TPSA143.020000-
DOCK_SOURCE_TPSA143.020000-
DOCK_SOURCE_TPSA143.020000-
DOCK_SOURCE_TPSA139.530000-
DOCK_SOURCE_TPSA139.530000-
DOCK_SOURCE_TPSA139.530000-
DOCK_SOURCE_TPSA139.530000-
DOCK_SOURCE_TPSA143.020000-
DOCK_SOURCE_TPSA139.530000-
DOCK_STRAIN_DELTA37.181245-
DOCK_STRAIN_DELTA43.024906-
DOCK_STRAIN_DELTA45.787660-
DOCK_STRAIN_DELTA44.135435-
DOCK_STRAIN_DELTA44.556129-
DOCK_STRAIN_DELTA38.625144-
DOCK_STRAIN_DELTA45.614065-
DOCK_STRAIN_DELTA44.483685-
DOCK_STRAIN_DELTA45.696544-
DOCK_STRAIN_DELTA46.893418-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT02-
DOCK_TARGETT03-
DOCK_TARGETT05-
DOCK_TARGETT07-
DOCK_TARGETT09-
DOCK_TARGETT12-
DOCK_TARGETT14-
DOCK_TARGETT17-
DOCK_TARGETT21-
DOCK_TARGETT22-
EXACT_MASS407.115106392Da
FORMULAC18H21N3O6S-
HBA7-
HBD4-
LOGP1.5978000000000003-
MOL_WEIGHT407.4480000000002g/mol
QED_SCORE0.31223463509692034-
ROTATABLE_BONDS7-
TPSA139.53A^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
T02 T02 selection_import_t02 1
native pose available
 0.11150087522348105 -19.4906 18 0.86 - Best pose
T07 T07 selection_import_t07 1
native pose available
 0.5722519427617813 -37.0671 15 0.79 - Best pose
T05 T05 selection_import_t05 1
native pose available
 3.0831637024833767 -32.5527 8 0.47 - Best pose
T17 T17 selection_import_t17 1
native pose available
 3.9640597332746412 -19.0924 9 0.75 - Best pose
T03 T03 selection_import_t03 1
native pose available
 4.101860251337667 -32.7967 10 0.50 - Best pose
T09 T09 selection_import_t09 1
native pose available
 4.338577277465298 -24.6787 14 0.67 - Best pose
T14 T14 selection_import_t14 1
native pose available
 4.593979214038776 -26.6114 9 0.60 - Best pose
T12 T12 selection_import_t12 1
native pose available
 4.946404916184476 -20.8301 14 0.88 - Best pose
T21 T21 selection_import_t21 1
native pose available
 4.9811626547498475 -30.4779 13 0.93 - Best pose
T22 T22 selection_import_t22 1
native pose available
 5.1394758644269976 -25.6203 14 0.67 - Best 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
449 0.11150087522348105 -0.946596 -19.4906 5 19 18 0.86 0.00 0.00 0.00 - no geometry warning; 7 clashes; 1 protein contact clash; 1 severe cofactor-context clash; high strain Δ 37.2 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
347 0.5722519427617813 -1.25157 -37.0671 11 18 15 0.79 0.50 0.60 0.60 - no geometry warning; 9 clashes; 4 protein contact clashes; 1 severe cofactor-context clash; high strain Δ 44.1 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
332 3.0831637024833767 -1.00866 -32.5527 9 10 8 0.47 0.29 0.33 0.60 - no geometry warning; 8 clashes; 2 protein clashes; 2 cofactor-context clashes; high strain Δ 45.8 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
432 3.9640597332746412 -0.799965 -19.0924 7 14 9 0.75 1.00 1.00 1.00 - no geometry warning; 9 clashes; 3 protein clashes; high strain Δ 44.5 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
411 4.101860251337667 -1.10461 -32.7967 11 14 10 0.50 0.29 0.20 0.20 - no geometry warning; 9 clashes; 3 protein clashes; high strain Δ 43.0 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
393 4.338577277465298 -0.928563 -24.6787 6 19 14 0.67 0.00 0.17 0.17 - no geometry warning; 9 clashes; 3 protein clashes; high strain Δ 44.6 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
375 4.593979214038776 -0.9842 -26.6114 9 14 9 0.60 0.17 0.20 0.20 - no geometry warning; 9 clashes; 3 protein clashes; high strain Δ 45.6 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
360 4.946404916184476 -0.967244 -20.8301 10 17 14 0.88 0.33 0.40 0.50 - no geometry warning; 7 clashes; 3 protein clashes; high strain Δ 38.6 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
393 4.9811626547498475 -0.995794 -30.4779 16 16 13 0.93 0.58 0.78 0.88 - no geometry warning; 8 clashes; 3 protein clashes; high strain Δ 45.7 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
367 5.1394758644269976 -1.14157 -25.6203 16 23 14 0.67 0.47 0.55 0.55 - no geometry warning; 10 clashes; 3 protein clashes; high strain Δ 46.9 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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