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Oleic Acid

E3L046783
Internal ID: BDB046783
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB046783/BDB046783.sdf
Basic Properties
Compound ID
E3L046783
Internal ID
BDB046783
Molecular formula
C18H34O2
Molecular weight
282.468000
Exact mass
282.255880
XLogP
6.1085
TPSA
37.3000
HBA / HBD
1 / 1
Rotatable bonds
15
Heavy atoms / rings
20 / 0
Activity summary
IC50 unknown 600.00000000 nM
4 activity record(s) imported
InChIKey
ZQPPMHVWECSIRJ-KTKRTIGZSA-N
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)O
Aliases
BDBM50150484 (preferred) Oleic Acid (source_name) BDBM50150484 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P37231 PPARG;NR1C3
Peroxisome proliferator-activated receptor gamma		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50150484 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50150484 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50150484 Open - 10.1007/s00044-012-0285-6; 10.1007/s00044-008-9102-7; 10.7270/Q2H99983 PMID: 35089724
PubChem CID445639 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCCCCC/C=C\CCCCCCCC(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046783/BDB046783.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046783/BDB046783.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046783/BDB046783.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046783/BDB046783.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046783/BDB046783.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50150484 IC50 600 nM Moderate DOI: 10.1007/s00044-012-0285-6 1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50150484 IC50 600 nM Moderate DOI: 10.1007/s00044-008-9102-7 1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50150484 EC50 36000 nM Low DOI: 10.7270/Q2H99983
PMID: 35089724 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50150484 IC50 4100 nM Low DOI: 10.1007/s00044-012-0285-6 1