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BDBM50423908

E3L055601
Internal ID: BDB055601
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB055601/BDB055601.sdf
Basic Properties
Compound ID
E3L055601
Internal ID
BDB055601
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 80.00000000 nM
2 activity record(s) imported
InChIKey
RKLOUUBHZRRTMP-NRFANRHFSA-N
SMILES
Cc1cc(O[C@@H](Cc2ccccc2)C(=O)O)ccc1-c1ccccc1
Aliases
BDBM50423908 (preferred) (2S)-2-(3-methyl-4-phenylphenoxy)-3-phenylpropanoic acid (source_name) BDBM50423908 (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:BDBM50423908 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50423908 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50423908 Open - 10.1021/jm301018z PMID: 23171045
PubChem CID71547108 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(O[C@@H](Cc2ccccc2)C(=O)O)ccc1-c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055601/BDB055601.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055601/BDB055601.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055601/BDB055601.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055601/BDB055601.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055601/BDB055601.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50423908 EC50 80 nM High DOI: 10.1021/jm301018z
PMID: 23171045 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50423908 EC50 700 nM Moderate DOI: 10.1021/jm301018z
PMID: 23171045 		1