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(+/-)-2-(2,4-Dichlorophenoxy)-3-phenylpropanoic acid

E3L050686
Internal ID: BDB050686
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB050686/BDB050686.sdf
Basic Properties
Compound ID
E3L050686
Internal ID
BDB050686
Molecular formula
C15H12Cl2O3
Molecular weight
311.164000
Exact mass
310.016350
XLogP
4.0681
TPSA
46.5300
HBA / HBD
2 / 1
Rotatable bonds
5
Heavy atoms / rings
20 / 2
Activity summary
EC50 unknown 2120.00000000 nM
1 activity record(s) imported
InChIKey
FCAHEMRHGVZFQZ-UHFFFAOYSA-N
SMILES
O=C(O)C(Cc1ccccc1)Oc1ccc(Cl)cc1Cl
Aliases
BDBM50275697 (preferred) (+/-)-2-(2,4-Dichlorophenoxy)-3-phenylpropanoic acid (source_name) BDBM50275697 (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:BDBM50275697 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50275697 Open - 10.1016/j.bmc.2008.09.045 PMID: 18835719
PubChem CID44589804 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)C(Cc1ccccc1)Oc1ccc(Cl)cc1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050686/BDB050686.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050686/BDB050686.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050686/BDB050686.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050686/BDB050686.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050686/BDB050686.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50275697 EC50 2120 nM Low DOI: 10.1016/j.bmc.2008.09.045
PMID: 18835719 		1