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2-(4-Chlorophenoxy)-3-(4-hexylphenyl)propanoic acid

E3L050699
Internal ID: BDB050699
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB050699/BDB050699.sdf
Basic Properties
Compound ID
E3L050699
Internal ID
BDB050699
Molecular formula
C21H25ClO3
Molecular weight
360.881000
Exact mass
360.149222
XLogP
5.5375
TPSA
46.5300
HBA / HBD
2 / 1
Rotatable bonds
10
Heavy atoms / rings
25 / 2
Activity summary
EC50 unknown 450.00000000 nM
1 activity record(s) imported
InChIKey
BIALUGHALLOUJO-UHFFFAOYSA-N
SMILES
CCCCCCc1ccc(CC(Oc2ccc(Cl)cc2)C(=O)O)cc1
Aliases
BDBM50275866 (preferred) 2-(4-Chlorophenoxy)-3-(4-hexylphenyl)propanoic acid (source_name) BDBM50275866 (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:BDBM50275866 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50275866 Open - 10.1016/j.bmc.2008.09.045 PMID: 18835719
PubChem CID44589958 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCCCc1ccc(CC(Oc2ccc(Cl)cc2)C(=O)O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050699/BDB050699.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050699/BDB050699.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050699/BDB050699.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050699/BDB050699.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050699/BDB050699.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50275866 EC50 450 nM Moderate DOI: 10.1016/j.bmc.2008.09.045
PMID: 18835719 		1