FAIRMol

Z17094078

ID 2150

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

SMILES: Cc1[nH]c2ccc(C(=O)OCC(=O)Nc3cccc(S(N)(=O)=O)c3)cc2c1C

Formula: C19H19N3O5S | MW: 401.44400000000013

LogP: 2.22764 | TPSA: 131.35

HBA/HBD: 5/3 | RotB: 5

InChIKey: LSOCPVKTLPBGGU-UHFFFAOYSA-N

Recognized patterns

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

Bio motif

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

Functional group

Carbonyl ×2 Amide Ester Secondary amine Sulfonamide Ether

Ring system

Benzene ×2 Indole Pyrrole Isoindole

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.104720-
DOCK_BASE_INTER_RANK-0.913070-
DOCK_BASE_INTER_RANK-0.973641-
DOCK_BASE_INTER_RANK-0.846398-
DOCK_BASE_INTER_RANK-0.853064-
DOCK_BASE_INTER_RANK-1.072360-
DOCK_BASE_INTER_RANK-0.796914-
DOCK_BASE_INTER_RANK-1.224890-
DOCK_BASE_INTER_RANK-1.134290-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT21.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_CONTACT_COUNT23.000000-
DOCK_EXPERIMENTT05-
DOCK_EXPERIMENTT06-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT10-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENTT17-
DOCK_EXPERIMENTT19-
DOCK_EXPERIMENTT22-
DOCK_EXPERIMENT_ID5-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID10-
DOCK_EXPERIMENT_ID11-
DOCK_EXPERIMENT_ID12-
DOCK_EXPERIMENT_ID17-
DOCK_EXPERIMENT_ID19-
DOCK_EXPERIMENT_ID22-
DOCK_FINAL_RANK2.209299-
DOCK_FINAL_RANK0.606768-
DOCK_FINAL_RANK3.460830-
DOCK_FINAL_RANK5.628665-
DOCK_FINAL_RANK3.200521-
DOCK_FINAL_RANK4.832235-
DOCK_FINAL_RANK4.298262-
DOCK_FINAL_RANK1.728252-
DOCK_FINAL_RANK4.136554-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA1021-
DOCK_IFP::A:ALA151-
DOCK_IFP::A:ALA1581-
DOCK_IFP::A:ALA1821-
DOCK_IFP::A:ALA241-
DOCK_IFP::A:ALA341-
DOCK_IFP::A:ALA3631-
DOCK_IFP::A:ALA401-
DOCK_IFP::A:ALA401-
DOCK_IFP::A:ARG1001-
DOCK_IFP::A:ARG1161-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG2871-
DOCK_IFP::A:ARG591-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN1251-
DOCK_IFP::A:ASN1261-
DOCK_IFP::A:ASN411-
DOCK_IFP::A:ASP1291-
DOCK_IFP::A:ASP1811-
DOCK_IFP::A:ASP541-
DOCK_IFP::A:CYS3751-
DOCK_IFP::A:CYS721-
DOCK_IFP::A:GLN1241-
DOCK_IFP::A:GLN421-
DOCK_IFP::A:GLN561-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLU211-
DOCK_IFP::A:GLU731-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:GLY2251-
DOCK_IFP::A:GLY231-
DOCK_IFP::A:GLY251-
DOCK_IFP::A:GLY2861-
DOCK_IFP::A:GLY3761-
DOCK_IFP::A:GLY391-
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:HIS1441-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:HIS4281-
DOCK_IFP::A:ILE1261-
DOCK_IFP::A:ILE1601-
DOCK_IFP::A:ILE471-
DOCK_IFP::A:ILE761-
DOCK_IFP::A:LEU1011-
DOCK_IFP::A:LEU1301-
DOCK_IFP::A:LEU1361-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU3321-
DOCK_IFP::A:LEU3341-
DOCK_IFP::A:LEU901-
DOCK_IFP::A:LEU971-
DOCK_IFP::A:LYS1271-
DOCK_IFP::A:LYS1591-
DOCK_IFP::A:LYS261-
DOCK_IFP::A:MET1011-
DOCK_IFP::A:MET1831-
DOCK_IFP::A:MET3331-
DOCK_IFP::A:MET551-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE1981-
DOCK_IFP::A:PHE2301-
DOCK_IFP::A:PHE381-
DOCK_IFP::A:PHE581-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PHE941-
DOCK_IFP::A:PRO2231-
DOCK_IFP::A:PRO521-
DOCK_IFP::A:PRO911-
DOCK_IFP::A:SER1121-
DOCK_IFP::A:SER1571-
DOCK_IFP::A:SER2181-
DOCK_IFP::A:SER221-
DOCK_IFP::A:SER271-
DOCK_IFP::A:SER281-
DOCK_IFP::A:SER3641-
DOCK_IFP::A:THR1841-
DOCK_IFP::A:THR3741-
DOCK_IFP::A:THR441-
DOCK_IFP::A:THR691-
DOCK_IFP::A:THR741-
DOCK_IFP::A:THR861-
DOCK_IFP::A:TYR1141-
DOCK_IFP::A:TYR1661-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR491-
DOCK_IFP::A:TYR571-
DOCK_IFP::A:TYR971-
DOCK_IFP::A:VAL1871-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL2301-
DOCK_IFP::A:VAL321-
DOCK_IFP::A:VAL331-
DOCK_IFP::A:VAL3621-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ARG1161-
DOCK_IFP::B:ARG461-
DOCK_IFP::B:ARG921-
DOCK_IFP::B:ARG971-
DOCK_IFP::B:CYS721-
DOCK_IFP::B:GLY1571-
DOCK_IFP::B:GLY731-
DOCK_IFP::B:GLY751-
DOCK_IFP::B:GLY771-
DOCK_IFP::B:HIS141-
DOCK_IFP::B:ILE151-
DOCK_IFP::B:ILE761-
DOCK_IFP::B:LEU941-
DOCK_IFP::B:LYS951-
DOCK_IFP::B:MET531-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PHE911-
DOCK_IFP::B:PRO881-
DOCK_IFP::B:PRO931-
DOCK_IFP::B:SER741-
DOCK_IFP::B:TYR1621-
DOCK_IFP::B:VAL1561-
DOCK_IFP::B:VAL301-
DOCK_IFP::B:VAL311-
DOCK_IFP::B:VAL871-
DOCK_IFP::C:ALA3651-
DOCK_IFP::C:ARG2871-
DOCK_IFP::C:CYS521-
DOCK_IFP::C:CYS571-
DOCK_IFP::C:GLU2021-
DOCK_IFP::C:GLY561-
DOCK_IFP::C:ILE1991-
DOCK_IFP::C:LEU3341-
DOCK_IFP::C:LYS601-
DOCK_IFP::C:MET3331-
DOCK_IFP::C:NDP8001-
DOCK_IFP::C:PHE1821-
DOCK_IFP::C:PHE2031-
DOCK_IFP::C:PHE3671-
DOCK_IFP::C:PRO3361-
DOCK_IFP::C:SER1781-
DOCK_IFP::C:SER3641-
DOCK_IFP::C:THR3351-
DOCK_IFP::C:THR511-
DOCK_IFP::C:VAL551-
DOCK_IFP::D:ARG2871-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.614872-
DOCK_MAX_CLASH_OVERLAP0.614872-
DOCK_MAX_CLASH_OVERLAP0.614922-
DOCK_MAX_CLASH_OVERLAP0.614941-
DOCK_MAX_CLASH_OVERLAP0.614942-
DOCK_MAX_CLASH_OVERLAP0.614848-
DOCK_MAX_CLASH_OVERLAP0.614952-
DOCK_MAX_CLASH_OVERLAP0.614966-
DOCK_MAX_CLASH_OVERLAP0.688686-
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_RANK2.187202-
DOCK_PRE_RANK0.552592-
DOCK_PRE_RANK3.428042-
DOCK_PRE_RANK5.599614-
DOCK_PRE_RANK3.146103-
DOCK_PRE_RANK4.800058-
DOCK_PRE_RANK4.266062-
DOCK_PRE_RANK1.669990-
DOCK_PRE_RANK4.094846-
DOCK_PRIMARY_POSE_ID3259-
DOCK_PRIMARY_POSE_ID3934-
DOCK_PRIMARY_POSE_ID5976-
DOCK_PRIMARY_POSE_ID6656-
DOCK_PRIMARY_POSE_ID7348-
DOCK_PRIMARY_POSE_ID8008-
DOCK_PRIMARY_POSE_ID11425-
DOCK_PRIMARY_POSE_ID12757-
DOCK_PRIMARY_POSE_ID14812-
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_t05-
DOCK_REPORT_IDselection_import_t06-
DOCK_REPORT_IDselection_import_t09-
DOCK_REPORT_IDselection_import_t10-
DOCK_REPORT_IDselection_import_t11-
DOCK_REPORT_IDselection_import_t12-
DOCK_REPORT_IDselection_import_t17-
DOCK_REPORT_IDselection_import_t19-
DOCK_REPORT_IDselection_import_t22-
DOCK_RESIDUE_CONTACTSA:ALA182;A:ARG17;A:ASP181;A:GLY225;A:LEU188;A:LEU226;A:LEU229;A:MET183;A:NDP302;A:PHE113;A:SER112;A:TYR114;A:TYR194;A:VAL230;D:ARG287-
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:PRO52;A:PRO91;A:THR184;A:THR86;A:TYR166;A:TYR57;A:VAL32;A:VAL33-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:ARG92;B:ARG97;B:GLY157;B:LEU94;B:LYS95;B:MET53;B:PHE56;B:PHE91;B:PRO88;B:PRO93;B:TYR162;B:VAL156;B:VAL30;B:VAL31;B:VAL87-
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:LEU136;A:THR74;A:TYR49-
DOCK_RESIDUE_CONTACTSA:ALA40;A:ASN125;A:GLN124;A:GLU192;A:GLY191;A:GLY39;A:HIS144;A:HIS222;A:ILE126;A:LEU194;A:PHE189;A:PHE190;A:PHE74;A:PRO223;A:SER218;A:VAL187;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSA:ALA102;A:ARG140;A:ARG144;A:ASN106;A:HIS105;A:HIS141;A:MET101;A:TYR97;B:ARG116;B:ARG46;B:CYS72;B:GLY73;B:GLY75;B:GLY77;B:HIS14;B:ILE15;B:ILE76;B:SER74-
DOCK_RESIDUE_CONTACTSA:ALA363;A:ARG287;A:CYS375;A:GLY286;A:GLY376;A:HIS428;A:LEU332;A:LEU334;A:MET333;A:PHE198;A:PHE230;A:SER364;A:THR374;A:VAL362-
DOCK_RESIDUE_CONTACTSC:ALA365;C:ARG287;C:CYS52;C:CYS57;C:GLU202;C:GLY56;C:ILE199;C:LEU334;C:LYS60;C:MET333;C:NDP800;C:PHE182;C:PHE203;C:PHE367;C:PRO336;C:SER178;C:SER364;C:THR335;C:THR51;C:VAL55-
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:GLY71;A:LEU130;A:LYS127;A:LYS159;A:LYS26;A:PHE38;A:SER157;A:SER22;A:SER27;A:SER28;A:THR44;A:THR69-
DOCK_SCAFFOLDO=C(COC(=O)c1ccc2[nH]ccc2c1)Nc1ccccc1-
DOCK_SCAFFOLDO=C(COC(=O)c1ccc2[nH]ccc2c1)Nc1ccccc1-
DOCK_SCAFFOLDO=C(COC(=O)c1ccc2[nH]ccc2c1)Nc1ccccc1-
DOCK_SCAFFOLDO=C(COC(=O)c1ccc2[nH]ccc2c1)Nc1ccccc1-
DOCK_SCAFFOLDO=C(COC(=O)c1ccc2[nH]ccc2c1)Nc1ccccc1-
DOCK_SCAFFOLDO=C(COC(=O)c1ccc2[nH]ccc2c1)Nc1ccccc1-
DOCK_SCAFFOLDO=C(COC(=O)c1ccc2[nH]ccc2c1)Nc1ccccc1-
DOCK_SCAFFOLDO=C(COC(=O)c1ccc2[nH]ccc2c1)Nc1ccccc1-
DOCK_SCAFFOLDO=C(COC(=O)c1ccc2[nH]ccc2c1)Nc1ccccc1-
DOCK_SCORE-30.450400-
DOCK_SCORE-10.311000-
DOCK_SCORE-25.028100-
DOCK_SCORE-11.779300-
DOCK_SCORE-13.341800-
DOCK_SCORE-21.117100-
DOCK_SCORE-17.889000-
DOCK_SCORE-21.669700-
DOCK_SCORE-23.170100-
DOCK_SCORE_INTER-30.932100-
DOCK_SCORE_INTER-25.566000-
DOCK_SCORE_INTER-27.262000-
DOCK_SCORE_INTER-23.699100-
DOCK_SCORE_INTER-23.885800-
DOCK_SCORE_INTER-30.026100-
DOCK_SCORE_INTER-22.313600-
DOCK_SCORE_INTER-34.296800-
DOCK_SCORE_INTER-31.760000-
DOCK_SCORE_INTER_KCAL-7.388008-
DOCK_SCORE_INTER_KCAL-6.106337-
DOCK_SCORE_INTER_KCAL-6.511420-
DOCK_SCORE_INTER_KCAL-5.660435-
DOCK_SCORE_INTER_KCAL-5.705028-
DOCK_SCORE_INTER_KCAL-7.171614-
DOCK_SCORE_INTER_KCAL-5.329514-
DOCK_SCORE_INTER_KCAL-8.191653-
DOCK_SCORE_INTER_KCAL-7.585749-
DOCK_SCORE_INTER_NORM-1.104720-
DOCK_SCORE_INTER_NORM-0.913070-
DOCK_SCORE_INTER_NORM-0.973641-
DOCK_SCORE_INTER_NORM-0.846398-
DOCK_SCORE_INTER_NORM-0.853064-
DOCK_SCORE_INTER_NORM-1.072360-
DOCK_SCORE_INTER_NORM-0.796914-
DOCK_SCORE_INTER_NORM-1.224890-
DOCK_SCORE_INTER_NORM-1.134290-
DOCK_SCORE_INTRA0.481736-
DOCK_SCORE_INTRA14.449000-
DOCK_SCORE_INTRA2.233860-
DOCK_SCORE_INTRA11.919900-
DOCK_SCORE_INTRA10.544000-
DOCK_SCORE_INTRA8.908910-
DOCK_SCORE_INTRA4.424630-
DOCK_SCORE_INTRA12.627100-
DOCK_SCORE_INTRA8.589900-
DOCK_SCORE_INTRA_KCAL0.115061-
DOCK_SCORE_INTRA_KCAL3.451086-
DOCK_SCORE_INTRA_KCAL0.533549-
DOCK_SCORE_INTRA_KCAL2.847020-
DOCK_SCORE_INTRA_KCAL2.518392-
DOCK_SCORE_INTRA_KCAL2.127858-
DOCK_SCORE_INTRA_KCAL1.056805-
DOCK_SCORE_INTRA_KCAL3.015932-
DOCK_SCORE_INTRA_KCAL2.051663-
DOCK_SCORE_INTRA_NORM0.017205-
DOCK_SCORE_INTRA_NORM0.516037-
DOCK_SCORE_INTRA_NORM0.079781-
DOCK_SCORE_INTRA_NORM0.425709-
DOCK_SCORE_INTRA_NORM0.376572-
DOCK_SCORE_INTRA_NORM0.318175-
DOCK_SCORE_INTRA_NORM0.158022-
DOCK_SCORE_INTRA_NORM0.450968-
DOCK_SCORE_INTRA_NORM0.306782-
DOCK_SCORE_KCAL-7.272956-
DOCK_SCORE_KCAL-2.462741-
DOCK_SCORE_KCAL-5.977862-
DOCK_SCORE_KCAL-2.813439-
DOCK_SCORE_KCAL-3.186636-
DOCK_SCORE_KCAL-5.043735-
DOCK_SCORE_KCAL-4.272716-
DOCK_SCORE_KCAL-5.175721-
DOCK_SCORE_KCAL-5.534086-
DOCK_SCORE_NORM-1.087510-
DOCK_SCORE_NORM-0.368249-
DOCK_SCORE_NORM-0.893861-
DOCK_SCORE_NORM-0.420688-
DOCK_SCORE_NORM-0.476492-
DOCK_SCORE_NORM-0.754184-
DOCK_SCORE_NORM-0.638892-
DOCK_SCORE_NORM-0.773919-
DOCK_SCORE_NORM-0.827504-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.805959-
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_NORM0.028784-
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_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILET05_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET06_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_FILET11_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET12_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_FORMULAC19H19N3O5S-
DOCK_SOURCE_FORMULAC19H19N3O5S-
DOCK_SOURCE_FORMULAC19H19N3O5S-
DOCK_SOURCE_FORMULAC19H19N3O5S-
DOCK_SOURCE_FORMULAC19H19N3O5S-
DOCK_SOURCE_FORMULAC19H19N3O5S-
DOCK_SOURCE_FORMULAC19H19N3O5S-
DOCK_SOURCE_FORMULAC19H19N3O5S-
DOCK_SOURCE_FORMULAC19H19N3O5S-
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_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_HBD3.000000-
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_LOGP2.227640-
DOCK_SOURCE_LOGP2.227640-
DOCK_SOURCE_LOGP2.227640-
DOCK_SOURCE_LOGP2.227640-
DOCK_SOURCE_LOGP2.227640-
DOCK_SOURCE_LOGP2.227640-
DOCK_SOURCE_LOGP2.227640-
DOCK_SOURCE_LOGP2.227640-
DOCK_SOURCE_LOGP2.227640-
DOCK_SOURCE_MW401.444000-
DOCK_SOURCE_MW401.444000-
DOCK_SOURCE_MW401.444000-
DOCK_SOURCE_MW401.444000-
DOCK_SOURCE_MW401.444000-
DOCK_SOURCE_MW401.444000-
DOCK_SOURCE_MW401.444000-
DOCK_SOURCE_MW401.444000-
DOCK_SOURCE_MW401.444000-
DOCK_SOURCE_NAMEZ17094078-
DOCK_SOURCE_NAMEZ17094078-
DOCK_SOURCE_NAMEZ17094078-
DOCK_SOURCE_NAMEZ17094078-
DOCK_SOURCE_NAMEZ17094078-
DOCK_SOURCE_NAMEZ17094078-
DOCK_SOURCE_NAMEZ17094078-
DOCK_SOURCE_NAMEZ17094078-
DOCK_SOURCE_NAMEZ17094078-
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_TPSA131.350000-
DOCK_SOURCE_TPSA131.350000-
DOCK_SOURCE_TPSA131.350000-
DOCK_SOURCE_TPSA131.350000-
DOCK_SOURCE_TPSA131.350000-
DOCK_SOURCE_TPSA131.350000-
DOCK_SOURCE_TPSA131.350000-
DOCK_SOURCE_TPSA131.350000-
DOCK_SOURCE_TPSA131.350000-
DOCK_STRAIN_DELTA17.736717-
DOCK_STRAIN_DELTA36.781826-
DOCK_STRAIN_DELTA25.344732-
DOCK_STRAIN_DELTA22.913010-
DOCK_STRAIN_DELTA36.895960-
DOCK_STRAIN_DELTA24.959560-
DOCK_STRAIN_DELTA24.974729-
DOCK_STRAIN_DELTA38.677157-
DOCK_STRAIN_DELTA30.512731-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT05-
DOCK_TARGETT06-
DOCK_TARGETT09-
DOCK_TARGETT10-
DOCK_TARGETT11-
DOCK_TARGETT12-
DOCK_TARGETT17-
DOCK_TARGETT19-
DOCK_TARGETT22-
EXACT_MASS401.10454170800006Da
FORMULAC19H19N3O5S-
HBA5-
HBD3-
LOGP2.22764-
MOL_WEIGHT401.44400000000013g/mol
QED_SCORE0.5642537188929169-
ROTATABLE_BONDS5-
TPSA131.35A^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
T06 T06 selection_import_t06 1
native pose available
 0.6067675643089019 -10.311 17 0.81 - Best pose
T19 T19 selection_import_t19 1
native pose available
 1.728252009536883 -21.6697 9 0.33 - Best pose
T05 T05 selection_import_t05 1
native pose available
 2.20929891941585 -30.4504 10 0.59 - Best pose
T11 T11 selection_import_t11 1
native pose available
 3.200521320066378 -13.3418 13 0.72 - Best pose
T09 T09 selection_import_t09 1
native pose available
 3.460830310890564 -25.0281 14 0.67 - Best pose
T22 T22 selection_import_t22 1
native pose available
 4.136553907887692 -23.1701 20 0.95 - Best pose
T17 T17 selection_import_t17 1
native pose available
 4.298262327047228 -17.889 7 0.58 - Best pose
T12 T12 selection_import_t12 1
native pose available
 4.83223480932776 -21.1171 14 0.88 - Best pose
T10 T10 selection_import_t10 1
native pose available
 5.628665404275403 -11.7793 16 0.94 - Best 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
548 0.6067675643089019 -0.91307 -10.311 5 21 17 0.81 0.00 0.00 0.25 - no geometry warning; 9 clashes; 3 protein contact clashes; high strain Δ 36.8 Open pose
T19 — T19 1 poses · report selection_import_t19
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
556 1.728252009536883 -1.22489 -21.6697 7 20 9 0.33 0.00 0.00 0.00 - no geometry warning; 6 clashes; 1 protein clash; high strain Δ 38.7 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
549 2.20929891941585 -1.10472 -30.4504 7 15 10 0.59 0.29 0.33 0.40 - no geometry warning; 9 clashes; 1 protein clash; 2 cofactor-context clashes 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
574 3.200521320066378 -0.853064 -13.3418 4 18 13 0.72 0.60 0.60 0.75 - no geometry warning; 8 clashes; 2 protein clashes; high strain Δ 36.9 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
558 3.460830310890564 -0.973641 -25.0281 5 17 14 0.67 0.29 0.33 0.33 - no geometry warning; 10 clashes; 2 protein clashes; moderate strain Δ 25.3 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
574 4.136553907887692 -1.13429 -23.1701 16 23 20 0.95 0.67 0.73 0.82 - no geometry warning; 8 clashes; 2 protein clashes; high strain Δ 30.5 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
582 4.298262327047228 -0.796914 -17.889 6 14 7 0.58 0.00 0.00 0.00 - no geometry warning; 11 clashes; 3 protein clashes; moderate strain Δ 25.0 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
556 4.83223480932776 -1.07236 -21.1171 13 18 14 0.88 0.58 0.50 0.60 - no geometry warning; 9 clashes; 3 protein clashes; moderate strain Δ 25.0 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
560 5.628665404275403 -0.846398 -11.7793 13 17 16 0.94 0.54 0.55 0.55 - no geometry warning; 10 clashes; 3 protein clashes; moderate strain Δ 22.9 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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