< Back to small molecule database

2-Hydroxy-4-pentadecylbenzoic acid

E3L062538
Internal ID: BDB062538
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB062538/BDB062538.sdf
Basic Properties
Compound ID
E3L062538
Internal ID
BDB062538
Molecular formula
C22H36O3
Molecular weight
348.527000
Exact mass
348.266445
XLogP
6.7241
TPSA
57.5300
HBA / HBD
2 / 2
Rotatable bonds
15
Heavy atoms / rings
25 / 1
Activity summary
EC50 unknown 8900.00000000 nM
1 activity record(s) imported
InChIKey
ZCPCQTFJJJQCGQ-UHFFFAOYSA-N
SMILES
CCCCCCCCCCCCCCCc1ccc(C(=O)O)c(O)c1
Aliases
BDBM50603418 (preferred) 2-Hydroxy-4-pentadecylbenzoic acid (source_name) BDBM50603418 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50603418 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50603418 Open - 10.7270/Q2H99983 PMID: 35089724
PubChem CID3793147 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCCCCCCCCCCCCc1ccc(C(=O)O)c(O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062538/BDB062538.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062538/BDB062538.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062538/BDB062538.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062538/BDB062538.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062538/BDB062538.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50603418 EC50 8900 nM Low DOI: 10.7270/Q2H99983
PMID: 35089724 		1