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2-[4-(3-Hydroxypropyl)phenoxy]-2-methylpropanoic acid

E3L055172
Internal ID: BDB055172
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB055172/BDB055172.sdf
Basic Properties
Compound ID
E3L055172
Internal ID
BDB055172
Molecular formula
C13H18O4
Molecular weight
238.283000
Exact mass
238.120509
XLogP
1.8535
TPSA
66.7600
HBA / HBD
3 / 2
Rotatable bonds
6
Heavy atoms / rings
17 / 1
Activity summary
EC50 unknown 30600.00000000 nM
1 activity record(s) imported
InChIKey
GNZJOMSLCZXFLM-UHFFFAOYSA-N
SMILES
CC(C)(Oc1ccc(CCCO)cc1)C(=O)O
Aliases
BDBM50402006 (preferred) 2-[4-(3-Hydroxypropyl)phenoxy]-2-methylpropanoic acid (source_name) BDBM50402006 (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:BDBM50402006 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50402006 Open - 10.1016/j.bmcl.2012.09.111 PMID: 23102891
PubChem CID68809763 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(Oc1ccc(CCCO)cc1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055172/BDB055172.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055172/BDB055172.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055172/BDB055172.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055172/BDB055172.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055172/BDB055172.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50402006 EC50 30600 nM Low DOI: 10.1016/j.bmcl.2012.09.111
PMID: 23102891 		1