FAIRMol

Z24314037

ID 9

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

SMILES: Cn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nnc1[C@H]1COc2ccccc2O1

Formula: C21H20N4O5S | MW: 440.48100000000017

LogP: 2.4648000000000003 | TPSA: 96.73000000000002

HBA/HBD: 8/1 | RotB: 6

InChIKey: CDGGKLYXDXRFGZ-GOSISDBHSA-N

Recognized patterns

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

Bio motif

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

Functional group

Carbonyl Amide Secondary amine Aryl ether ×4 Sulfide Ether ×4 Acetal

Ring system

Benzene ×2 Benzodioxole Benzodioxane

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.830868-
DOCK_BASE_INTER_RANK-0.821749-
DOCK_BASE_INTER_RANK-1.019880-
DOCK_BASE_INTER_RANK-0.829155-
DOCK_BASE_INTER_RANK-0.816146-
DOCK_BASE_INTER_RANK-0.832557-
DOCK_BASE_INTER_RANK-1.092750-
DOCK_BASE_INTER_RANK-0.784492-
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_COUNT11.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_EXPERIMENTT01-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT06-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENTT17-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID3-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID11-
DOCK_EXPERIMENT_ID12-
DOCK_EXPERIMENT_ID17-
DOCK_FINAL_RANK0.221161-
DOCK_FINAL_RANK0.569184-
DOCK_FINAL_RANK2.002238-
DOCK_FINAL_RANK0.768375-
DOCK_FINAL_RANK0.759613-
DOCK_FINAL_RANK2.034310-
DOCK_FINAL_RANK3.109854-
DOCK_FINAL_RANK2.085452-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA101-
DOCK_IFP::A:ALA321-
DOCK_IFP::A:ALA341-
DOCK_IFP::A:ARG1001-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG2281-
DOCK_IFP::A:ARG291-
DOCK_IFP::A:ARG3611-
DOCK_IFP::A:ARG591-
DOCK_IFP::A:ARG971-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN1931-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:ASP521-
DOCK_IFP::A:ASP541-
DOCK_IFP::A:GLN561-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:GLY1961-
DOCK_IFP::A:GLY1971-
DOCK_IFP::A:GLY211-
DOCK_IFP::A:GLY211-
DOCK_IFP::A:GLY3761-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS2031-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:ILE1601-
DOCK_IFP::A:ILE2851-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:ILE471-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU2271-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:LEU3321-
DOCK_IFP::A:LEU3341-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:LEU901-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LEU971-
DOCK_IFP::A:LYS571-
DOCK_IFP::A:LYS951-
DOCK_IFP::A:MET1011-
DOCK_IFP::A:MET531-
DOCK_IFP::A:MET551-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE1981-
DOCK_IFP::A:PHE1991-
DOCK_IFP::A:PHE2301-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE581-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:PHE941-
DOCK_IFP::A:PRO2231-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:PRO911-
DOCK_IFP::A:SER3641-
DOCK_IFP::A:SER601-
DOCK_IFP::A:SER601-
DOCK_IFP::A:THR1371-
DOCK_IFP::A:THR1801-
DOCK_IFP::A:THR1841-
DOCK_IFP::A:THR3601-
DOCK_IFP::A:THR3741-
DOCK_IFP::A:THR571-
DOCK_IFP::A:THR571-
DOCK_IFP::A:THR861-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1621-
DOCK_IFP::A:TYR1661-
DOCK_IFP::A:TYR2211-
DOCK_IFP::A:TYR341-
DOCK_IFP::A:TYR571-
DOCK_IFP::A:TYR971-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1561-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL301-
DOCK_IFP::A:VAL311-
DOCK_IFP::A:VAL321-
DOCK_IFP::A:VAL331-
DOCK_IFP::A:VAL3621-
DOCK_IFP::A:VAL3661-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ARG1161-
DOCK_IFP::B:ARG461-
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:PHE561-
DOCK_IFP::B:PRO501-
DOCK_IFP::B:SER741-
DOCK_IFP::B:THR541-
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_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_OVERLAP0.660372-
DOCK_MAX_CLASH_OVERLAP0.660383-
DOCK_MAX_CLASH_OVERLAP0.660340-
DOCK_MAX_CLASH_OVERLAP0.660238-
DOCK_MAX_CLASH_OVERLAP0.660339-
DOCK_MAX_CLASH_OVERLAP0.660271-
DOCK_MAX_CLASH_OVERLAP0.660369-
DOCK_MAX_CLASH_OVERLAP0.660322-
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_RANK0.173374-
DOCK_PRE_RANK0.532500-
DOCK_PRE_RANK1.946474-
DOCK_PRE_RANK0.715147-
DOCK_PRE_RANK0.716818-
DOCK_PRE_RANK1.999040-
DOCK_PRE_RANK3.056665-
DOCK_PRE_RANK2.060461-
DOCK_PRIMARY_POSE_ID514-
DOCK_PRIMARY_POSE_ID1185-
DOCK_PRIMARY_POSE_ID1842-
DOCK_PRIMARY_POSE_ID3828-
DOCK_PRIMARY_POSE_ID5886-
DOCK_PRIMARY_POSE_ID7226-
DOCK_PRIMARY_POSE_ID7901-
DOCK_PRIMARY_POSE_ID11346-
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_t01-
DOCK_REPORT_IDselection_import_t02-
DOCK_REPORT_IDselection_import_t03-
DOCK_REPORT_IDselection_import_t06-
DOCK_REPORT_IDselection_import_t09-
DOCK_REPORT_IDselection_import_t11-
DOCK_REPORT_IDselection_import_t12-
DOCK_REPORT_IDselection_import_t17-
DOCK_RESIDUE_CONTACTSA:ARG29;A:ASP22;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:SER60;A:THR57;A:VAL116-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ASP22;A:GLU31;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:LEU68;A:NAP201;A:PHE35;A:PRO27;A:PRO62;A:SER60;A:THR137;A:THR57;A:TYR122;A:TYR34;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:THR180;A:TYR162;A:VAL156;A:VAL30;A:VAL31-
DOCK_RESIDUE_CONTACTSA:ALA34;A:ARG100;A:ARG59;A:ASP54;A:GLN56;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE58;A:PHE94;A:PRO91;A:THR184;A:THR86;A:TYR166;A:TYR57;A:VAL32;A:VAL33-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:ARG48;B:ASP52;B:ILE45;B:MET53;B:PHE56;B:PRO50;B:THR54;B:TRP47;B:TYR162;B:VAL156;B:VAL30;B:VAL31;B:VAL49-
DOCK_RESIDUE_CONTACTSA:ASN193;A:GLU192;A:GLY191;A:HIS144;A:HIS203;A:HIS222;A:LEU194;A:PHE189;A:PHE190;A:PHE199;A:PHE74;A:PRO223;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:GLY77;B:HIS14;B:ILE15;B:ILE76;B:SER74;B:TYR49-
DOCK_RESIDUE_CONTACTSA:ARG228;A:ARG361;A:GLY196;A:GLY197;A:GLY376;A:ILE285;A:LEU227;A:LEU332;A:LEU334;A:PHE198;A:PHE230;A:SER364;A:THR360;A:THR374;A:TYR221;A:VAL362;A:VAL366-
DOCK_SCAFFOLDO=C(CSc1nnc(C2COc3ccccc3O2)[nH]1)NCc1ccc2c(c1)OCO2-
DOCK_SCAFFOLDO=C(CSc1nnc(C2COc3ccccc3O2)[nH]1)NCc1ccc2c(c1)OCO2-
DOCK_SCAFFOLDO=C(CSc1nnc(C2COc3ccccc3O2)[nH]1)NCc1ccc2c(c1)OCO2-
DOCK_SCAFFOLDO=C(CSc1nnc(C2COc3ccccc3O2)[nH]1)NCc1ccc2c(c1)OCO2-
DOCK_SCAFFOLDO=C(CSc1nnc(C2COc3ccccc3O2)[nH]1)NCc1ccc2c(c1)OCO2-
DOCK_SCAFFOLDO=C(CSc1nnc(C2COc3ccccc3O2)[nH]1)NCc1ccc2c(c1)OCO2-
DOCK_SCAFFOLDO=C(CSc1nnc(C2COc3ccccc3O2)[nH]1)NCc1ccc2c(c1)OCO2-
DOCK_SCAFFOLDO=C(CSc1nnc(C2COc3ccccc3O2)[nH]1)NCc1ccc2c(c1)OCO2-
DOCK_SCORE-23.693900-
DOCK_SCORE-26.385800-
DOCK_SCORE-23.148000-
DOCK_SCORE-21.206900-
DOCK_SCORE-23.081600-
DOCK_SCORE-22.163100-
DOCK_SCORE-30.870400-
DOCK_SCORE-20.695700-
DOCK_SCORE_INTER-25.756900-
DOCK_SCORE_INTER-25.474200-
DOCK_SCORE_INTER-31.616400-
DOCK_SCORE_INTER-25.703800-
DOCK_SCORE_INTER-25.300500-
DOCK_SCORE_INTER-25.809300-
DOCK_SCORE_INTER-33.875200-
DOCK_SCORE_INTER-24.319200-
DOCK_SCORE_INTER_KCAL-6.151933-
DOCK_SCORE_INTER_KCAL-6.084411-
DOCK_SCORE_INTER_KCAL-7.551451-
DOCK_SCORE_INTER_KCAL-6.139250-
DOCK_SCORE_INTER_KCAL-6.042923-
DOCK_SCORE_INTER_KCAL-6.164448-
DOCK_SCORE_INTER_KCAL-8.090956-
DOCK_SCORE_INTER_KCAL-5.808544-
DOCK_SCORE_INTER_NORM-0.830868-
DOCK_SCORE_INTER_NORM-0.821749-
DOCK_SCORE_INTER_NORM-1.019880-
DOCK_SCORE_INTER_NORM-0.829155-
DOCK_SCORE_INTER_NORM-0.816146-
DOCK_SCORE_INTER_NORM-0.832557-
DOCK_SCORE_INTER_NORM-1.092750-
DOCK_SCORE_INTER_NORM-0.784492-
DOCK_SCORE_INTRA2.063010-
DOCK_SCORE_INTRA-0.911519-
DOCK_SCORE_INTRA8.468390-
DOCK_SCORE_INTRA4.466900-
DOCK_SCORE_INTRA2.218900-
DOCK_SCORE_INTRA3.646130-
DOCK_SCORE_INTRA3.004770-
DOCK_SCORE_INTRA3.623520-
DOCK_SCORE_INTRA_KCAL0.492742-
DOCK_SCORE_INTRA_KCAL-0.217713-
DOCK_SCORE_INTRA_KCAL2.022641-
DOCK_SCORE_INTRA_KCAL1.066901-
DOCK_SCORE_INTRA_KCAL0.529975-
DOCK_SCORE_INTRA_KCAL0.870864-
DOCK_SCORE_INTRA_KCAL0.717677-
DOCK_SCORE_INTRA_KCAL0.865463-
DOCK_SCORE_INTRA_NORM0.066549-
DOCK_SCORE_INTRA_NORM-0.029404-
DOCK_SCORE_INTRA_NORM0.273174-
DOCK_SCORE_INTRA_NORM0.144093-
DOCK_SCORE_INTRA_NORM0.071577-
DOCK_SCORE_INTRA_NORM0.117617-
DOCK_SCORE_INTRA_NORM0.096928-
DOCK_SCORE_INTRA_NORM0.116888-
DOCK_SCORE_KCAL-5.659193-
DOCK_SCORE_KCAL-6.302143-
DOCK_SCORE_KCAL-5.528807-
DOCK_SCORE_KCAL-5.065183-
DOCK_SCORE_KCAL-5.512948-
DOCK_SCORE_KCAL-5.293568-
DOCK_SCORE_KCAL-7.373272-
DOCK_SCORE_KCAL-4.943085-
DOCK_SCORE_NORM-0.764319-
DOCK_SCORE_NORM-0.851153-
DOCK_SCORE_NORM-0.746709-
DOCK_SCORE_NORM-0.684094-
DOCK_SCORE_NORM-0.744568-
DOCK_SCORE_NORM-0.714939-
DOCK_SCORE_NORM-0.995820-
DOCK_SCORE_NORM-0.667604-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.029985-
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_NORM0.000967-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILET01_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET02_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET03_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_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_FORMULAC21H20N4O5S-
DOCK_SOURCE_FORMULAC21H20N4O5S-
DOCK_SOURCE_FORMULAC21H20N4O5S-
DOCK_SOURCE_FORMULAC21H20N4O5S-
DOCK_SOURCE_FORMULAC21H20N4O5S-
DOCK_SOURCE_FORMULAC21H20N4O5S-
DOCK_SOURCE_FORMULAC21H20N4O5S-
DOCK_SOURCE_FORMULAC21H20N4O5S-
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_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
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_LOGP2.464800-
DOCK_SOURCE_LOGP2.464800-
DOCK_SOURCE_LOGP2.464800-
DOCK_SOURCE_LOGP2.464800-
DOCK_SOURCE_LOGP2.464800-
DOCK_SOURCE_LOGP2.464800-
DOCK_SOURCE_LOGP2.464800-
DOCK_SOURCE_LOGP2.464800-
DOCK_SOURCE_MW440.481000-
DOCK_SOURCE_MW440.481000-
DOCK_SOURCE_MW440.481000-
DOCK_SOURCE_MW440.481000-
DOCK_SOURCE_MW440.481000-
DOCK_SOURCE_MW440.481000-
DOCK_SOURCE_MW440.481000-
DOCK_SOURCE_MW440.481000-
DOCK_SOURCE_NAMEZ24314037-
DOCK_SOURCE_NAMEZ24314037-
DOCK_SOURCE_NAMEZ24314037-
DOCK_SOURCE_NAMEZ24314037-
DOCK_SOURCE_NAMEZ24314037-
DOCK_SOURCE_NAMEZ24314037-
DOCK_SOURCE_NAMEZ24314037-
DOCK_SOURCE_NAMEZ24314037-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_TPSA96.730000-
DOCK_SOURCE_TPSA96.730000-
DOCK_SOURCE_TPSA96.730000-
DOCK_SOURCE_TPSA96.730000-
DOCK_SOURCE_TPSA96.730000-
DOCK_SOURCE_TPSA96.730000-
DOCK_SOURCE_TPSA96.730000-
DOCK_SOURCE_TPSA96.730000-
DOCK_STRAIN_DELTA33.675797-
DOCK_STRAIN_DELTA27.695577-
DOCK_STRAIN_DELTA37.526122-
DOCK_STRAIN_DELTA36.333256-
DOCK_STRAIN_DELTA31.096237-
DOCK_STRAIN_DELTA26.860982-
DOCK_STRAIN_DELTA36.314437-
DOCK_STRAIN_DELTA20.015283-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_TARGETT01-
DOCK_TARGETT02-
DOCK_TARGETT03-
DOCK_TARGETT06-
DOCK_TARGETT09-
DOCK_TARGETT11-
DOCK_TARGETT12-
DOCK_TARGETT17-
EXACT_MASS440.11544074Da
FORMULAC21H20N4O5S-
HBA8-
HBD1-
LOGP2.4648000000000003-
MOL_WEIGHT440.48100000000017g/mol
QED_SCORE0.5842210662287901-
ROTATABLE_BONDS6-
TPSA96.73000000000002A^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
T01 T01 selection_import_t01 1
native pose available
 0.22116064954203946 -23.6939 12 0.57 - Best pose
T02 T02 selection_import_t02 1
native pose available
 0.569184050456203 -26.3858 17 0.81 - Best pose
T09 T09 selection_import_t09 1
native pose available
 0.7596127269448001 -23.0816 10 0.48 - Best pose
T06 T06 selection_import_t06 1
native pose available
 0.7683754573903354 -21.2069 17 0.81 - Best pose
T03 T03 selection_import_t03 1
native pose available
 2.002238193499794 -23.148 15 0.75 - Best pose
T11 T11 selection_import_t11 1
native pose available
 2.034309771057776 -22.1631 13 0.72 - Best pose
T17 T17 selection_import_t17 1
native pose available
 2.0854524041094846 -20.6957 8 0.67 - Best pose
T12 T12 selection_import_t12 1
native pose available
 3.1098537640823354 -30.8704 15 0.94 - Best pose
T01 — T01 1 poses · report selection_import_t01
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
514 0.22116064954203946 -0.830868 -23.6939 6 15 12 0.57 0.00 0.00 0.00 - no geometry warning; 9 clashes; 1 cofactor-context clash; high strain Δ 33.7 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
507 0.569184050456203 -0.821749 -26.3858 2 19 17 0.81 0.00 0.00 0.00 - no geometry warning; 11 clashes; 1 protein contact clash; moderate strain Δ 27.7 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
468 0.7596127269448001 -0.816146 -23.0816 5 15 10 0.48 0.00 0.00 0.00 - no geometry warning; 9 clashes; 3 protein contact clashes; high strain Δ 31.1 Open pose
T06 — T06 1 poses · report selection_import_t06
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
442 0.7683754573903354 -0.829155 -21.2069 2 20 17 0.81 0.00 0.00 0.25 - no geometry warning; 8 clashes; 4 protein contact clashes; high strain Δ 36.3 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
487 2.002238193499794 -1.01988 -23.148 6 16 15 0.75 0.29 0.20 0.20 - no geometry warning; 9 clashes; 1 protein clash; high strain Δ 37.5 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
452 2.034309771057776 -0.832557 -22.1631 7 14 13 0.72 0.20 0.20 0.25 - no geometry warning; 8 clashes; 1 protein clash; moderate strain Δ 26.9 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
503 2.0854524041094846 -0.784492 -20.6957 6 17 8 0.67 0.00 0.00 0.00 - no geometry warning; 9 clashes; 1 protein clash; moderate strain Δ 20.0 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
449 3.1098537640823354 -1.09275 -30.8704 12 18 15 0.94 0.58 0.60 0.60 - no geometry warning; 8 clashes; 1 protein clash; high strain Δ 36.3 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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