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Eicosanoic Acid

E3L057152
Internal ID: BDB057152
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB057152/BDB057152.sdf
Basic Properties
Compound ID
E3L057152
Internal ID
BDB057152
Molecular formula
C20H40O2
Molecular weight
312.538000
Exact mass
312.302831
XLogP
7.1127
TPSA
37.3000
HBA / HBD
1 / 1
Rotatable bonds
18
Heavy atoms / rings
22 / 0
Activity summary
IC50 unknown 30000.00000000 nM
2 activity record(s) imported
InChIKey
VKOBVWXKNCXXDE-UHFFFAOYSA-N
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)O
Aliases
BDBM50463966 (preferred) Eicosanoic Acid (source_name) BDBM50463966 (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:BDBM50463966 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50463966 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50463966 Open - 10.1007/s00044-012-0285-6
PubChem CID10467 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCCCCCCCCCCCCCCCCC(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057152/BDB057152.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057152/BDB057152.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057152/BDB057152.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057152/BDB057152.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057152/BDB057152.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50463966 IC50 30000 nM Low DOI: 10.1007/s00044-012-0285-6 1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50463966 IC50 30000 nM Low DOI: 10.1007/s00044-012-0285-6 1