< Back to small molecule database

BDBM79439

E3L003517
Internal ID: BDB003517
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB003517/BDB003517.sdf
Basic Properties
Compound ID
E3L003517
Internal ID
BDB003517
Molecular formula
C20H17NO4S2
Molecular weight
399.493000
Exact mass
399.059900
XLogP
3.9415
TPSA
66.8400
HBA / HBD
5 / 1
Rotatable bonds
7
Heavy atoms / rings
27 / 3
Activity summary
IC50 unknown 276.00000000 nM
1 activity record(s) imported
InChIKey
XRUZQMALKZLVGA-SFQUDFHCSA-N
SMILES
O=C(O)CCN1C(=O)/C(=C\c2cccc(OCc3ccccc3)c2)SC1=S
Aliases
BDBM79439 (preferred) 3-[(5E)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-3-thiazolidinyl]propanoic acid (source_name) BDBM79439 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P37231 PPARG;NR1C3
Peroxisome proliferator-activated receptor gamma		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM79439 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM79439 Open - 10.7270/Q2V40SP7
PubChem CID1201252 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)CCN1C(=O)/C(=C\c2cccc(OCc3ccccc3)c2)SC1=S keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003517/BDB003517.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003517/BDB003517.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003517/BDB003517.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003517/BDB003517.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003517/BDB003517.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM79439 IC50 276 nM Moderate DOI: 10.7270/Q2V40SP7 1