< Back to small molecule database

BDBM79448

E3L003526
Internal ID: BDB003526
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB003526/BDB003526.sdf
Basic Properties
Compound ID
E3L003526
Internal ID
BDB003526
Molecular formula
C13H9F2NO3S2
Molecular weight
329.349000
Exact mass
328.999192
XLogP
2.6407
TPSA
57.6100
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
21 / 2
Activity summary
IC50 unknown 2500.00000000 nM
1 activity record(s) imported
InChIKey
ZESLDEAOZVJGQU-YHYXMXQVSA-N
SMILES
O=C(O)CCN1C(=O)/C(=C/c2ccc(F)cc2F)SC1=S
Aliases
BDBM79448 (preferred) 3-[(5Z)-5-(2,4-difluorobenzylidene)-4-keto-2-thioxo-thiazolidin-3-yl]propionic acid (source_name) BDBM79448 (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:BDBM79448 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM79448 Open - 10.7270/Q2V40SP7
PubChem CID49835913 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/c2ccc(F)cc2F)SC1=S keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003526/BDB003526.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003526/BDB003526.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003526/BDB003526.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003526/BDB003526.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003526/BDB003526.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM79448 IC50 2500 nM Low DOI: 10.7270/Q2V40SP7 1