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(2S)-2-(4-ethylphenoxy)-3-phenylpropanoic acid

E3L047338
Internal ID: BDB047338
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB047338/BDB047338.sdf
Basic Properties
Compound ID
E3L047338
Internal ID
BDB047338
Molecular formula
C17H18O3
Molecular weight
270.328000
Exact mass
270.125594
XLogP
3.3237
TPSA
46.5300
HBA / HBD
2 / 1
Rotatable bonds
6
Heavy atoms / rings
20 / 2
Activity summary
EC50 unknown 700.00000000 nM
4 activity record(s) imported
InChIKey
CJMVTSLLWMPEKQ-INIZCTEOSA-N
SMILES
CCc1ccc(O[C@@H](Cc2ccccc2)C(=O)O)cc1
Aliases
BDBM50171895 (preferred) (2S)-2-(4-ethylphenoxy)-3-phenylpropanoic acid (source_name) BDBM50171895 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P37231 PPARG;NR1C3
Peroxisome proliferator-activated receptor gamma		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50171895 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50171895 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50171895 Open - 10.1021/jm0502844; 10.1016/j.ejmech.2013.02.015 PMID: 16107150; 23502212
PubChem CID11149906 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1ccc(O[C@@H](Cc2ccccc2)C(=O)O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047338/BDB047338.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047338/BDB047338.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047338/BDB047338.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047338/BDB047338.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047338/BDB047338.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50171895 EC50 700 nM Moderate DOI: 10.1021/jm0502844
PMID: 16107150 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50171895 EC50 708 nM Moderate DOI: 10.1016/j.ejmech.2013.02.015
PMID: 23502212 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50171895 EC50 3631 nM Low DOI: 10.1016/j.ejmech.2013.02.015
PMID: 23502212 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50171895 EC50 3600 nM Low DOI: 10.1021/jm0502844
PMID: 16107150 		1