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BDBM50353755

E3L053805
Internal ID: BDB053805
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB053805/BDB053805.sdf
Basic Properties
Compound ID
E3L053805
Internal ID
BDB053805
Molecular formula
C17H24O4
Molecular weight
292.375000
Exact mass
292.167459
XLogP
3.6935
TPSA
55.7600
HBA / HBD
3 / 1
Rotatable bonds
9
Heavy atoms / rings
21 / 1
Activity summary
EC50 unknown 6600.00000000 nM
1 activity record(s) imported
InChIKey
NDTUOCYUAMWQHS-UHFFFAOYSA-N
SMILES
C=CCc1ccc(OCCCC(C)(C)C(=O)O)c(OC)c1
Aliases
BDBM50353755 (preferred) 5-(2-Methoxy-4-prop-2-enylphenoxy)-2,2-dimethylpentanoic acid (source_name) BDBM50353755 (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:BDBM50353755 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50353755 Open - 10.1016/j.ejmech.2011.08.022 PMID: 21889235
PubChem CID54753641 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=CCc1ccc(OCCCC(C)(C)C(=O)O)c(OC)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053805/BDB053805.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053805/BDB053805.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053805/BDB053805.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053805/BDB053805.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053805/BDB053805.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50353755 EC50 6600 nM Low DOI: 10.1016/j.ejmech.2011.08.022
PMID: 21889235 		1