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BDBM50423902

E3L055595
Internal ID: BDB055595
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB055595/BDB055595.sdf
Basic Properties
Compound ID
E3L055595
Internal ID
BDB055595
Molecular formula
C22H20O3
Molecular weight
332.399000
Exact mass
332.141244
XLogP
4.7367
TPSA
46.5300
HBA / HBD
2 / 1
Rotatable bonds
6
Heavy atoms / rings
25 / 3
Activity summary
EC50 unknown 67.00000000 nM
2 activity record(s) imported
InChIKey
FTYUGIQCLGYMCI-NRFANRHFSA-N
SMILES
Cc1ccccc1-c1ccc(O[C@@H](Cc2ccccc2)C(=O)O)cc1
Aliases
BDBM50423902 (preferred) (2S)-2-[4-(2-methylphenyl)phenoxy]-3-phenylpropanoic acid (source_name) BDBM50423902 (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:BDBM50423902 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50423902 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50423902 Open - 10.1021/jm301018z PMID: 23171045
PubChem CID71544682 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccccc1-c1ccc(O[C@@H](Cc2ccccc2)C(=O)O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055595/BDB055595.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055595/BDB055595.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055595/BDB055595.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055595/BDB055595.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055595/BDB055595.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50423902 EC50 67 nM High DOI: 10.1021/jm301018z
PMID: 23171045 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50423902 EC50 1360 nM Low DOI: 10.1021/jm301018z
PMID: 23171045 		1