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BDBM50423897

E3L055590
Internal ID: BDB055590
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB055590/BDB055590.sdf
Basic Properties
Compound ID
E3L055590
Internal ID
BDB055590
Molecular formula
C22H20O4
Molecular weight
348.398000
Exact mass
348.136159
XLogP
4.4369
TPSA
55.7600
HBA / HBD
3 / 1
Rotatable bonds
7
Heavy atoms / rings
26 / 3
Activity summary
EC50 unknown 130.00000000 nM
2 activity record(s) imported
InChIKey
SBFNFABDSZJYPK-NRFANRHFSA-N
SMILES
COc1ccccc1-c1ccc(O[C@@H](Cc2ccccc2)C(=O)O)cc1
Aliases
BDBM50423897 (preferred) (2S)-2-[4-(2-methoxyphenyl)phenoxy]-3-phenylpropanoic acid (source_name) BDBM50423897 (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:BDBM50423897 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50423897 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50423897 Open - 10.1021/jm301018z PMID: 23171045
PubChem CID71544851 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccccc1-c1ccc(O[C@@H](Cc2ccccc2)C(=O)O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055590/BDB055590.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055590/BDB055590.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055590/BDB055590.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055590/BDB055590.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055590/BDB055590.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50423897 EC50 130 nM Moderate DOI: 10.1021/jm301018z
PMID: 23171045 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50423897 EC50 2300 nM Low DOI: 10.1021/jm301018z
PMID: 23171045 		1