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5-[4-[(E)-2-phenylethenyl]phenoxy]pentanoic acid

E3L053806
Internal ID: BDB053806
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB053806/BDB053806.sdf
Basic Properties
Compound ID
E3L053806
Internal ID
BDB053806
Molecular formula
C19H20O3
Molecular weight
296.366000
Exact mass
296.141244
XLogP
4.4907
TPSA
46.5300
HBA / HBD
2 / 1
Rotatable bonds
8
Heavy atoms / rings
22 / 2
Activity summary
EC50 unknown 18800.00000000 nM
1 activity record(s) imported
InChIKey
RDDWSPQQHUIGAG-MDZDMXLPSA-N
SMILES
O=C(O)CCCCOc1ccc(/C=C/c2ccccc2)cc1
Aliases
BDBM50353756 (preferred) 5-[4-[(E)-2-phenylethenyl]phenoxy]pentanoic acid (source_name) BDBM50353756 (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:BDBM50353756 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50353756 Open - 10.1016/j.ejmech.2011.08.022 PMID: 21889235
PubChem CID56641774 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)CCCCOc1ccc(/C=C/c2ccccc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053806/BDB053806.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053806/BDB053806.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053806/BDB053806.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053806/BDB053806.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053806/BDB053806.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50353756 EC50 18800 nM Low DOI: 10.1016/j.ejmech.2011.08.022
PMID: 21889235 		1