< Back to small molecule database

5-(4-Benzoylphenoxy)pentanoic acid

E3L053799
Internal ID: BDB053799
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB053799/BDB053799.sdf
Basic Properties
Compound ID
E3L053799
Internal ID
BDB053799
Molecular formula
C18H18O4
Molecular weight
298.338000
Exact mass
298.120509
XLogP
3.5513
TPSA
63.6000
HBA / HBD
3 / 1
Rotatable bonds
8
Heavy atoms / rings
22 / 2
Activity summary
EC50 unknown 27100.00000000 nM
1 activity record(s) imported
InChIKey
VUJRVDDYNPBLRS-UHFFFAOYSA-N
SMILES
O=C(O)CCCCOc1ccc(C(=O)c2ccccc2)cc1
Aliases
BDBM50353749 (preferred) 5-(4-Benzoylphenoxy)pentanoic acid (source_name) BDBM50353749 (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:BDBM50353749 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50353749 Open - 10.1016/j.ejmech.2011.08.022 PMID: 21889235
PubChem CID56641249 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)CCCCOc1ccc(C(=O)c2ccccc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053799/BDB053799.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053799/BDB053799.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053799/BDB053799.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053799/BDB053799.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053799/BDB053799.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50353749 EC50 27100 nM Low DOI: 10.1016/j.ejmech.2011.08.022
PMID: 21889235 		1