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Oleoylethanolamide

E3L001250
Internal ID: BDB001250
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB001250/BDB001250.sdf
Basic Properties
Compound ID
E3L001250
Internal ID
BDB001250
Molecular formula
C20H39NO2
Molecular weight
325.537000
Exact mass
325.298079
XLogP
5.1324
TPSA
49.3300
HBA / HBD
2 / 2
Rotatable bonds
17
Heavy atoms / rings
23 / 0
Activity summary
EC50 unknown 110.00000000 nM
5 activity record(s) imported
InChIKey
BOWVQLFMWHZBEF-KTKRTIGZSA-N
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)NCCO
Aliases
BDBM29080 (preferred) Oleoylethanolamide (source_name) BDBM29080 (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:BDBM29080 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM29080 Open - 10.1021/jm0601102; 10.1021/acs.jmedchem.5b00849; 10.1021/ml200091q; 10.1016/j.bmc.2016.08.067 PMID: 17228882; 26226490; 24936232; 27622746
PubChem CID5283454 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCCCCC/C=C\CCCCCCCC(=O)NCCO keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001250/BDB001250.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001250/BDB001250.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001250/BDB001250.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001250/BDB001250.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001250/BDB001250.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM29080 EC50 120 nM Moderate DOI: 10.1016/j.bmc.2016.08.067
PMID: 27622746 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM29080 EC50 185 nM Moderate DOI: 10.1021/ml200091q
PMID: 24936232 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM29080 EC50 110 nM Moderate DOI: 10.1021/jm0601102
PMID: 17228882 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM29080 EC50 152 nM Moderate DOI: 10.1021/acs.jmedchem.5b00849
PMID: 26226490 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM29080 EC50 152 nM Moderate DOI: 10.1021/ml200091q
PMID: 24936232 		1