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Palmitic Acid

E3L046886
Internal ID: BDB046886
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB046886/BDB046886.sdf
Basic Properties
Compound ID
E3L046886
Internal ID
BDB046886
Molecular formula
C16H32O2
Molecular weight
256.430000
Exact mass
256.240230
XLogP
5.5523
TPSA
37.3000
HBA / HBD
1 / 1
Rotatable bonds
14
Heavy atoms / rings
18 / 0
Activity summary
IC50 unknown 1500.00000000 nM
3 activity record(s) imported
InChIKey
IPCSVZSSVZVIGE-UHFFFAOYSA-N
SMILES
CCCCCCCCCCCCCCCC(=O)O
Aliases
BDBM50152850 (preferred) Palmitic Acid (source_name) BDBM50152850 (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:BDBM50152850 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50152850 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50152850 Open - 10.1007/s00044-012-0285-6; 10.1016/j.ejmech.2018.06.034 PMID: 29940464
PubChem CID985 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCCCCCCCCCCCCC(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046886/BDB046886.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046886/BDB046886.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046886/BDB046886.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046886/BDB046886.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046886/BDB046886.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50152850 IC50 1500 nM Low DOI: 10.1007/s00044-012-0285-6 1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50152850 EC50 35000 nM Low DOI: 10.1016/j.ejmech.2018.06.034
PMID: 29940464 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50152850 IC50 30000 nM Low DOI: 10.1007/s00044-012-0285-6 1