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BDBM50423913

E3L055606
Internal ID: BDB055606
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB055606/BDB055606.sdf
Basic Properties
Compound ID
E3L055606
Internal ID
BDB055606
Molecular formula
C24H24O3
Molecular weight
360.453000
Exact mass
360.172545
XLogP
5.5517
TPSA
46.5300
HBA / HBD
2 / 1
Rotatable bonds
7
Heavy atoms / rings
27 / 3
Activity summary
EC50 unknown 100.00000000 nM
1 activity record(s) imported
InChIKey
LGZFNUULAZCXCA-HSZRJFAPSA-N
SMILES
CC(C)c1ccccc1-c1ccc(O[C@H](Cc2ccccc2)C(=O)O)cc1
Aliases
BDBM50423913 (preferred) (2r)-3-Phenyl-2-{[2'-(Propan-2-Yl)biphenyl-4-Yl]oxy}propanoic Acid (source_name) BDBM50423913 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50423913 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50423913 Open - 10.1021/jm301018z PMID: 23171045
PubChem CID70680569 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)c1ccccc1-c1ccc(O[C@H](Cc2ccccc2)C(=O)O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055606/BDB055606.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055606/BDB055606.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055606/BDB055606.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055606/BDB055606.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055606/BDB055606.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50423913 EC50 100 nM High DOI: 10.1021/jm301018z
PMID: 23171045 		1