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

E3L055605
Internal ID: BDB055605
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB055605/BDB055605.sdf
Basic Properties
Compound ID
E3L055605
Internal ID
BDB055605
Molecular formula
C24H24O3
Molecular weight
360.453000
Exact mass
360.172545
XLogP
5.3808
TPSA
46.5300
HBA / HBD
2 / 1
Rotatable bonds
8
Heavy atoms / rings
27 / 3
Activity summary
EC50 unknown 240.00000000 nM
1 activity record(s) imported
InChIKey
VQZHGVRISATOSM-UHFFFAOYSA-N
SMILES
CCCc1ccccc1-c1ccc(OC(Cc2ccccc2)C(=O)O)cc1
Aliases
BDBM50423912 (preferred) 3-Phenyl-2-[4-(2-propylphenyl)phenoxy]propanoic acid (source_name) BDBM50423912 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50423912 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50423912 Open - 10.1021/jm301018z PMID: 23171045
PubChem CID71544853 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCc1ccccc1-c1ccc(OC(Cc2ccccc2)C(=O)O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055605/BDB055605.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055605/BDB055605.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055605/BDB055605.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055605/BDB055605.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055605/BDB055605.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50423912 EC50 240 nM Moderate DOI: 10.1021/jm301018z
PMID: 23171045 		1