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Linoleic Acid

E3L000528
Internal ID: BDB000528
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB000528/BDB000528.sdf
Basic Properties
Compound ID
E3L000528
Internal ID
BDB000528
Molecular formula
C18H32O2
Molecular weight
280.452000
Exact mass
280.240230
XLogP
5.8845
TPSA
37.3000
HBA / HBD
1 / 1
Rotatable bonds
14
Heavy atoms / rings
20 / 0
Activity summary
Kd unknown 4.80000000 nM
4 activity record(s) imported
InChIKey
OYHQOLUKZRVURQ-HZJYTTRNSA-N
SMILES
CCCCC/C=C\C/C=C\CCCCCCCC(=O)O
Aliases
BDBM22231 (preferred) Linoleic Acid (source_name) BDBM22231 (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:BDBM22231 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM22231 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM22231 Open - 10.1007/s00044-012-0285-6; 10.1007/s00044-008-9102-7
PubChem CID5280450 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCC/C=C\C/C=C\CCCCCCCC(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000528/BDB000528.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000528/BDB000528.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000528/BDB000528.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000528/BDB000528.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000528/BDB000528.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM22231 IC50 1100 nM Low DOI: 10.1007/s00044-008-9102-7 1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM22231 IC50 1100 nM Low DOI: 10.1007/s00044-012-0285-6 1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM22231 Kd 4.8 nM Very high DOI: 10.1007/s00044-008-9102-7 1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM22231 IC50 6200 nM Low DOI: 10.1007/s00044-012-0285-6 1