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5-[4-[(E)-3-phenylprop-2-enoyl]phenoxy]pentanoic acid

E3L053808
Internal ID: BDB053808
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB053808/BDB053808.sdf
Basic Properties
Compound ID
E3L053808
Internal ID
BDB053808
Molecular formula
C20H20O4
Molecular weight
324.376000
Exact mass
324.136159
XLogP
4.2164
TPSA
63.6000
HBA / HBD
3 / 1
Rotatable bonds
9
Heavy atoms / rings
24 / 2
Activity summary
EC50 unknown 109300.00000000 nM
1 activity record(s) imported
InChIKey
XGRCGOFPRQWTTC-NTEUORMPSA-N
SMILES
O=C(O)CCCCOc1ccc(C(=O)/C=C/c2ccccc2)cc1
Aliases
BDBM50353758 (preferred) 5-[4-[(E)-3-phenylprop-2-enoyl]phenoxy]pentanoic acid (source_name) BDBM50353758 (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:BDBM50353758 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50353758 Open - 10.1016/j.ejmech.2011.08.022 PMID: 21889235
PubChem CID56641248 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)CCCCOc1ccc(C(=O)/C=C/c2ccccc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053808/BDB053808.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053808/BDB053808.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053808/BDB053808.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053808/BDB053808.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053808/BDB053808.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50353758 EC50 109300 nM Low DOI: 10.1016/j.ejmech.2011.08.022
PMID: 21889235 		1