< Back to small molecule database

3-Phenyl-2-[4-(2-phenylacetyl)phenoxy]propanoic acid

E3L051419
Internal ID: BDB051419
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB051419/BDB051419.sdf
Basic Properties
Compound ID
E3L051419
Internal ID
BDB051419
Molecular formula
C23H20O4
Molecular weight
360.409000
Exact mass
360.136159
XLogP
4.1867
TPSA
63.6000
HBA / HBD
3 / 1
Rotatable bonds
8
Heavy atoms / rings
27 / 3
Activity summary
EC50 unknown 1800.00000000 nM
2 activity record(s) imported
InChIKey
KXORCUKBSWBOBF-UHFFFAOYSA-N
SMILES
O=C(Cc1ccccc1)c1ccc(OC(Cc2ccccc2)C(=O)O)cc1
Aliases
BDBM50299122 (preferred) 3-Phenyl-2-[4-(2-phenylacetyl)phenoxy]propanoic acid (source_name) BDBM50299122 (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:BDBM50299122 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50299122 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50299122 Open - 10.1021/jm900941b PMID: 19775169
PubChem CID44480460 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Cc1ccccc1)c1ccc(OC(Cc2ccccc2)C(=O)O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051419/BDB051419.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051419/BDB051419.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051419/BDB051419.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051419/BDB051419.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051419/BDB051419.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50299122 EC50 1800 nM Low DOI: 10.1021/jm900941b
PMID: 19775169 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50299122 EC50 9100 nM Low DOI: 10.1021/jm900941b
PMID: 19775169 		1