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2,2-Dimethyl-5-(4-phenoxyphenoxy)pentanoic acid

E3L053801
Internal ID: BDB053801
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB053801/BDB053801.sdf
Basic Properties
Compound ID
E3L053801
Internal ID
BDB053801
Molecular formula
C19H22O4
Molecular weight
314.381000
Exact mass
314.151809
XLogP
4.7487
TPSA
55.7600
HBA / HBD
3 / 1
Rotatable bonds
8
Heavy atoms / rings
23 / 2
Activity summary
EC50 unknown 9100.00000000 nM
1 activity record(s) imported
InChIKey
WKDYWFYYJXEQNF-UHFFFAOYSA-N
SMILES
CC(C)(CCCOc1ccc(Oc2ccccc2)cc1)C(=O)O
Aliases
BDBM50353751 (preferred) 2,2-Dimethyl-5-(4-phenoxyphenoxy)pentanoic acid (source_name) BDBM50353751 (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:BDBM50353751 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50353751 Open - 10.1016/j.ejmech.2011.08.022 PMID: 21889235
PubChem CID56641380 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(CCCOc1ccc(Oc2ccccc2)cc1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053801/BDB053801.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053801/BDB053801.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053801/BDB053801.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053801/BDB053801.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053801/BDB053801.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50353751 EC50 9100 nM Low DOI: 10.1016/j.ejmech.2011.08.022
PMID: 21889235 		1