< Back to small molecule database

Stearic Acid

E3L049473
Internal ID: BDB049473
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB049473/BDB049473.sdf
Basic Properties
Compound ID
E3L049473
Internal ID
BDB049473
Molecular formula
C18H36O2
Molecular weight
284.484000
Exact mass
284.271530
XLogP
6.3325
TPSA
37.3000
HBA / HBD
1 / 1
Rotatable bonds
16
Heavy atoms / rings
20 / 0
Activity summary
IC50 unknown 1100.00000000 nM
3 activity record(s) imported
InChIKey
QIQXTHQIDYTFRH-UHFFFAOYSA-N
SMILES
CCCCCCCCCCCCCCCCCC(=O)O
Aliases
BDBM50240485 (preferred) Stearic Acid (source_name) BDBM50240485 (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:BDBM50240485 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50240485 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50240485 Open - 10.1007/s00044-012-0285-6; 10.7270/Q2H99983 PMID: 35089724
PubChem CID5281 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCCCCCCCCCCCCCCC(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049473/BDB049473.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049473/BDB049473.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049473/BDB049473.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049473/BDB049473.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049473/BDB049473.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50240485 IC50 1100 nM Low DOI: 10.1007/s00044-012-0285-6 1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50240485 EC50 40000 nM Low DOI: 10.7270/Q2H99983
PMID: 35089724 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50240485 IC50 30000 nM Low DOI: 10.1007/s00044-012-0285-6 1