FAIRMol

Z18509545

ID 704

DB fairmolThis detail page is pinned to the current database context.
Back to results Open docking pose (7)
2D structure

SMILES: C[C@@H](C(=O)NCc1ccc2c(c1)OCO2)N1c2cccc3cccc(c23)S1(=O)=O

Formula: C21H18N2O5S | MW: 410.4510000000001

LogP: 2.7821000000000016 | TPSA: 84.94

HBA/HBD: 5/1 | RotB: 4

InChIKey: VKLHDPLLVWGAIP-ZDUSSCGKSA-N

Recognized patterns

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

Bio motif

Catechol Peptide backbone Hinge binder (C=O-NH) Hinge binder (NH-C=O) Sulfonamide bioisostere H-bond acceptor N H-bond acceptor O ×5 H-bond donor Gatekeeper aromatic ×3 Metal chelator Retro-amide

Functional group

Carbonyl Amide Secondary amine Sulfonamide Aryl ether ×2 Ether ×2 Acetal

Ring system

Benzene ×3 Naphthalene Benzodioxole

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.089230-
DOCK_BASE_INTER_RANK-0.930167-
DOCK_BASE_INTER_RANK-1.039180-
DOCK_BASE_INTER_RANK-0.957756-
DOCK_BASE_INTER_RANK-0.820794-
DOCK_BASE_INTER_RANK-1.102040-
DOCK_BASE_INTER_RANK-0.871795-
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_COUNT11.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT21.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENTT22-
DOCK_EXPERIMENTT10-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID12-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID22-
DOCK_EXPERIMENT_ID11-
DOCK_EXPERIMENT_ID10-
DOCK_FINAL_RANK2.582980-
DOCK_FINAL_RANK1.422381-
DOCK_FINAL_RANK0.763025-
DOCK_FINAL_RANK0.261741-
DOCK_FINAL_RANK1.929781-
DOCK_FINAL_RANK2.140798-
DOCK_FINAL_RANK1.107633-
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_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA101-
DOCK_IFP::A:ALA151-
DOCK_IFP::A:ALA241-
DOCK_IFP::A:ALA301-
DOCK_IFP::A:ALA481-
DOCK_IFP::A:ALA701-
DOCK_IFP::A:ARG1161-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN1931-
DOCK_IFP::A:ASN411-
DOCK_IFP::A:ASP131-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS721-
DOCK_IFP::A:GLN361-
DOCK_IFP::A:GLN421-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLU2171-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLU431-
DOCK_IFP::A:GLU731-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:GLY211-
DOCK_IFP::A:GLY231-
DOCK_IFP::A:GLY251-
DOCK_IFP::A:GLY471-
DOCK_IFP::A:GLY711-
DOCK_IFP::A:GLY731-
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:ILE461-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU311-
DOCK_IFP::A:LEU391-
DOCK_IFP::A:LEU511-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:LYS2201-
DOCK_IFP::A:LYS261-
DOCK_IFP::A:MET1691-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE1991-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2231-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:SER2071-
DOCK_IFP::A:SER271-
DOCK_IFP::A:SER281-
DOCK_IFP::A:SER461-
DOCK_IFP::A:SER601-
DOCK_IFP::A:THR441-
DOCK_IFP::A:THR571-
DOCK_IFP::A:THR691-
DOCK_IFP::A:THR741-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR491-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2061-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ARG461-
DOCK_IFP::B:ASP131-
DOCK_IFP::B:ASP521-
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:ILE451-
DOCK_IFP::B:ILE761-
DOCK_IFP::B:MET531-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PRO881-
DOCK_IFP::B:SER441-
DOCK_IFP::B:SER741-
DOCK_IFP::B:SER861-
DOCK_IFP::B:THR1801-
DOCK_IFP::B:THR831-
DOCK_IFP::B:TYR1621-
DOCK_IFP::B:TYR491-
DOCK_IFP::B:VAL1561-
DOCK_IFP::B:VAL301-
DOCK_IFP::B:VAL311-
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_MAX_CLASH_OVERLAP0.639702-
DOCK_MAX_CLASH_OVERLAP0.639763-
DOCK_MAX_CLASH_OVERLAP0.639658-
DOCK_MAX_CLASH_OVERLAP0.639718-
DOCK_MAX_CLASH_OVERLAP0.639691-
DOCK_MAX_CLASH_OVERLAP0.639703-
DOCK_MAX_CLASH_OVERLAP0.639706-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK2.109370-
DOCK_PRE_RANK0.734508-
DOCK_PRE_RANK2.560453-
DOCK_PRE_RANK0.238759-
DOCK_PRE_RANK1.386983-
DOCK_PRE_RANK1.900139-
DOCK_PRE_RANK1.068892-
DOCK_PRIMARY_POSE_ID8082-
DOCK_PRIMARY_POSE_ID4696-
DOCK_PRIMARY_POSE_ID6734-
DOCK_PRIMARY_POSE_ID6034-
DOCK_PRIMARY_POSE_ID14890-
DOCK_PRIMARY_POSE_ID7416-
DOCK_PRIMARY_POSE_ID1301-
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_t10-
DOCK_REPORT_IDselection_import_t22-
DOCK_REPORT_IDselection_import_t07-
DOCK_REPORT_IDselection_import_t12-
DOCK_REPORT_IDselection_import_t02-
DOCK_REPORT_IDselection_import_t11-
DOCK_REPORT_IDselection_import_t09-
DOCK_RESIDUE_CONTACTSA:ALA24;A:ALA30;A:ALA48;A:ALA70;A:ASN41;A:GLN42;A:GLU43;A:GLU73;A:GLY23;A:GLY25;A:GLY47;A:GLY71;A:ILE46;A:LEU31;A:LEU39;A:LEU51;A:LYS26;A:SER27;A:SER28;A:THR44;A:THR69-
DOCK_RESIDUE_CONTACTSA:ARG140;A:ARG144;A:ASN106;A:HIS105;A:HIS141;B:ARG46;B:ASP13;B:CYS72;B:GLY73;B:GLY75;B:GLY77;B:HIS14;B:ILE15;B:ILE76;B:SER74;B:TYR49-
DOCK_RESIDUE_CONTACTSA:ALA15;A:ARG116;A:ARG140;A:ARG144;A:ASN106;A:ASP13;A:CYS72;A:GLY73;A:HIS105;A:HIS14;A:HIS141;A:SER46;A:THR74;A:TYR49-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASP161;A:CYS168;A:GLU217;A:LEU208;A:LEU209;A:LYS220;A:MET169;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:SER207;A:TRP221;A:TYR174;A:VAL206-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:ASP52;B:GLY157;B:ILE45;B:MET53;B:PHE56;B:PRO88;B:SER44;B:SER86;B:THR180;B:THR83;B:TYR162;B:VAL156;B:VAL30;B:VAL31;B:VAL87-
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:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ASN193;A:GLU192;A:GLY191;A:HIS144;A:HIS222;A:LEU194;A:PHE189;A:PHE190;A:PHE199;A:PHE74;A:PRO223;A:VAL188;A:VAL221-
DOCK_SCAFFOLDO=C(CN1c2cccc3cccc(c23)S1(=O)=O)NCc1ccc2c(c1)OCO2-
DOCK_SCAFFOLDO=C(CN1c2cccc3cccc(c23)S1(=O)=O)NCc1ccc2c(c1)OCO2-
DOCK_SCAFFOLDO=C(CN1c2cccc3cccc(c23)S1(=O)=O)NCc1ccc2c(c1)OCO2-
DOCK_SCAFFOLDO=C(CN1c2cccc3cccc(c23)S1(=O)=O)NCc1ccc2c(c1)OCO2-
DOCK_SCAFFOLDO=C(CN1c2cccc3cccc(c23)S1(=O)=O)NCc1ccc2c(c1)OCO2-
DOCK_SCAFFOLDO=C(CN1c2cccc3cccc(c23)S1(=O)=O)NCc1ccc2c(c1)OCO2-
DOCK_SCAFFOLDO=C(CN1c2cccc3cccc(c23)S1(=O)=O)NCc1ccc2c(c1)OCO2-
DOCK_SCORE-21.954700-
DOCK_SCORE-25.660100-
DOCK_SCORE-31.388000-
DOCK_SCORE-23.276600-
DOCK_SCORE-28.965100-
DOCK_SCORE-25.822100-
DOCK_SCORE-26.931200-
DOCK_SCORE_INTER-23.803000-
DOCK_SCORE_INTER-31.959200-
DOCK_SCORE_INTER-26.974800-
DOCK_SCORE_INTER-25.282100-
DOCK_SCORE_INTER-30.136100-
DOCK_SCORE_INTER-27.774900-
DOCK_SCORE_INTER-31.587600-
DOCK_SCORE_INTER_KCAL-5.685251-
DOCK_SCORE_INTER_KCAL-6.633924-
DOCK_SCORE_INTER_KCAL-7.633327-
DOCK_SCORE_INTER_KCAL-6.038528-
DOCK_SCORE_INTER_KCAL-6.442823-
DOCK_SCORE_INTER_KCAL-7.197887-
DOCK_SCORE_INTER_KCAL-7.544572-
DOCK_SCORE_INTER_NORM-0.820794-
DOCK_SCORE_INTER_NORM-0.957756-
DOCK_SCORE_INTER_NORM-1.102040-
DOCK_SCORE_INTER_NORM-0.871795-
DOCK_SCORE_INTER_NORM-0.930167-
DOCK_SCORE_INTER_NORM-1.089230-
DOCK_SCORE_INTER_NORM-1.039180-
DOCK_SCORE_INTRA2.622470-
DOCK_SCORE_INTRA0.526434-
DOCK_SCORE_INTRA3.327350-
DOCK_SCORE_INTRA3.204900-
DOCK_SCORE_INTRA0.571242-
DOCK_SCORE_INTRA1.314720-
DOCK_SCORE_INTRA1.952860-
DOCK_SCORE_INTRA_KCAL0.314016-
DOCK_SCORE_INTRA_KCAL0.626366-
DOCK_SCORE_INTRA_KCAL0.765478-
DOCK_SCORE_INTRA_KCAL0.466433-
DOCK_SCORE_INTRA_KCAL0.125737-
DOCK_SCORE_INTRA_KCAL0.794724-
DOCK_SCORE_INTRA_KCAL0.136439-
DOCK_SCORE_INTRA_NORM0.018153-
DOCK_SCORE_INTRA_NORM0.045335-
DOCK_SCORE_INTRA_NORM0.110514-
DOCK_SCORE_INTRA_NORM0.090430-
DOCK_SCORE_INTRA_NORM0.019698-
DOCK_SCORE_INTRA_NORM0.067340-
DOCK_SCORE_INTRA_NORM0.114736-
DOCK_SCORE_KCAL-6.918198-
DOCK_SCORE_KCAL-6.432409-
DOCK_SCORE_KCAL-5.243792-
DOCK_SCORE_KCAL-7.496898-
DOCK_SCORE_KCAL-6.167505-
DOCK_SCORE_KCAL-5.559523-
DOCK_SCORE_KCAL-6.128812-
DOCK_SCORE_NORM-1.082340-
DOCK_SCORE_NORM-0.890416-
DOCK_SCORE_NORM-0.802641-
DOCK_SCORE_NORM-0.884832-
DOCK_SCORE_NORM-0.998797-
DOCK_SCORE_NORM-0.928662-
DOCK_SCORE_NORM-0.757059-
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_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_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_SOURCE_FILET11_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET10_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET12_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET09_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET22_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET07_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET02_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC21H18N2O5S-
DOCK_SOURCE_FORMULAC21H18N2O5S-
DOCK_SOURCE_FORMULAC21H18N2O5S-
DOCK_SOURCE_FORMULAC21H18N2O5S-
DOCK_SOURCE_FORMULAC21H18N2O5S-
DOCK_SOURCE_FORMULAC21H18N2O5S-
DOCK_SOURCE_FORMULAC21H18N2O5S-
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_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_ATOMS29.000000-
DOCK_SOURCE_HEAVY_ATOMS29.000000-
DOCK_SOURCE_HEAVY_ATOMS29.000000-
DOCK_SOURCE_HEAVY_ATOMS29.000000-
DOCK_SOURCE_HEAVY_ATOMS29.000000-
DOCK_SOURCE_HEAVY_ATOMS29.000000-
DOCK_SOURCE_HEAVY_ATOMS29.000000-
DOCK_SOURCE_LOGP2.782100-
DOCK_SOURCE_LOGP2.782100-
DOCK_SOURCE_LOGP2.782100-
DOCK_SOURCE_LOGP2.782100-
DOCK_SOURCE_LOGP2.782100-
DOCK_SOURCE_LOGP2.782100-
DOCK_SOURCE_LOGP2.782100-
DOCK_SOURCE_MW410.451000-
DOCK_SOURCE_MW410.451000-
DOCK_SOURCE_MW410.451000-
DOCK_SOURCE_MW410.451000-
DOCK_SOURCE_MW410.451000-
DOCK_SOURCE_MW410.451000-
DOCK_SOURCE_MW410.451000-
DOCK_SOURCE_NAMEZ18509545-
DOCK_SOURCE_NAMEZ18509545-
DOCK_SOURCE_NAMEZ18509545-
DOCK_SOURCE_NAMEZ18509545-
DOCK_SOURCE_NAMEZ18509545-
DOCK_SOURCE_NAMEZ18509545-
DOCK_SOURCE_NAMEZ18509545-
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_TPSA84.940000-
DOCK_SOURCE_TPSA84.940000-
DOCK_SOURCE_TPSA84.940000-
DOCK_SOURCE_TPSA84.940000-
DOCK_SOURCE_TPSA84.940000-
DOCK_SOURCE_TPSA84.940000-
DOCK_SOURCE_TPSA84.940000-
DOCK_STRAIN_DELTA26.937868-
DOCK_STRAIN_DELTA18.455276-
DOCK_STRAIN_DELTA22.548848-
DOCK_STRAIN_DELTA24.481793-
DOCK_STRAIN_DELTA28.874862-
DOCK_STRAIN_DELTA18.088722-
DOCK_STRAIN_DELTA23.310110-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT10-
DOCK_TARGETT22-
DOCK_TARGETT12-
DOCK_TARGETT09-
DOCK_TARGETT02-
DOCK_TARGETT07-
DOCK_TARGETT11-
EXACT_MASS410.093642676Da
FORMULAC21H18N2O5S-
HBA5-
HBD1-
LOGP2.7821000000000016-
MOL_WEIGHT410.4510000000001g/mol
QED_SCORE0.7150018671930747-
ROTATABLE_BONDS4-
TPSA84.94A^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
T07 T07 selection_import_t07 1
native pose available
 0.2617411494880156 -31.388 14 0.74 - Best pose
T02 T02 selection_import_t02 1
native pose available
 0.7630253132284526 -25.8221 18 0.86 - Best pose
T11 T11 selection_import_t11 1
native pose available
 1.1076329238342517 -23.2766 13 0.72 - Best pose
T09 T09 selection_import_t09 1
native pose available
 1.4223813885356413 -21.9547 16 0.76 - Best pose
T22 T22 selection_import_t22 1
native pose available
 1.929780656881121 -28.9651 10 0.48 - Best pose
T12 T12 selection_import_t12 1
native pose available
 2.1407979593867883 -26.9312 16 1.00 - Best pose
T10 T10 selection_import_t10 1
native pose available
 2.582980298651682 -25.6601 13 0.76 - Best 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
633 0.2617411494880156 -1.10204 -31.388 3 17 14 0.74 0.00 0.00 0.20 - no geometry warning; 11 clashes; 1 protein contact clash 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
623 0.7630253132284526 -0.957756 -25.8221 1 18 18 0.86 0.00 0.00 0.00 - no geometry warning; 10 clashes; 3 protein contact clashes; moderate strain Δ 22.5 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
642 1.1076329238342517 -0.820794 -23.2766 6 13 13 0.72 0.40 0.40 0.75 - no geometry warning; 10 clashes; 4 protein contact clashes; moderate strain Δ 28.9 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
616 1.4223813885356413 -0.871795 -21.9547 2 17 16 0.76 0.00 0.00 0.00 - no geometry warning; 11 clashes; 6 protein contact clashes; moderate strain Δ 26.9 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
652 1.929780656881121 -1.08923 -28.9651 7 21 10 0.48 0.27 0.36 0.45 - no geometry warning; 13 clashes; 10 protein contact clashes; moderate strain Δ 23.3 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
630 2.1407979593867883 -1.03918 -26.9312 11 16 16 1.00 0.50 0.50 0.70 - no geometry warning; 11 clashes; 1 protein clash; moderate strain Δ 24.5 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
638 2.582980298651682 -0.930167 -25.6601 13 14 13 0.76 0.54 0.55 0.55 - no geometry warning; 13 clashes; 1 protein clash 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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