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(S)-2-(4-Methoxy-phenoxy)-3-phenyl-propionic acid

E3L047347
Internal ID: BDB047347
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB047347/BDB047347.sdf
Basic Properties
Compound ID
E3L047347
Internal ID
BDB047347
Molecular formula
C16H16O4
Molecular weight
272.300000
Exact mass
272.104859
XLogP
2.7699
TPSA
55.7600
HBA / HBD
3 / 1
Rotatable bonds
6
Heavy atoms / rings
20 / 2
Activity summary
EC50 unknown 2500.00000000 nM
4 activity record(s) imported
InChIKey
TZDPFLXVSPNOLW-HNNXBMFYSA-N
SMILES
COc1ccc(O[C@@H](Cc2ccccc2)C(=O)O)cc1
Aliases
BDBM50171904 (preferred) (S)-2-(4-Methoxy-phenoxy)-3-phenyl-propionic acid (source_name) BDBM50171904 (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:BDBM50171904 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50171904 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50171904 Open - 10.1021/jm0502844; 10.1016/j.ejmech.2013.02.015 PMID: 16107150; 23502212
PubChem CID11184855 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(O[C@@H](Cc2ccccc2)C(=O)O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047347/BDB047347.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047347/BDB047347.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047347/BDB047347.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047347/BDB047347.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047347/BDB047347.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50171904 EC50 2512 nM Low DOI: 10.1016/j.ejmech.2013.02.015
PMID: 23502212 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50171904 EC50 2500 nM Low DOI: 10.1021/jm0502844
PMID: 16107150 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50171904 EC50 19953 nM Low DOI: 10.1016/j.ejmech.2013.02.015
PMID: 23502212 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50171904 EC50 20100 nM Low DOI: 10.1021/jm0502844
PMID: 16107150 		1