< Back to small molecule database

2-Acetoxy-6-pentadecylbenzoic acid

E3L062537
Internal ID: BDB062537
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB062537/BDB062537.sdf
Basic Properties
Compound ID
E3L062537
Internal ID
BDB062537
Molecular formula
C24H38O4
Molecular weight
390.564000
Exact mass
390.277010
XLogP
6.9438
TPSA
63.6000
HBA / HBD
3 / 1
Rotatable bonds
16
Heavy atoms / rings
28 / 1
Activity summary
EC50 unknown 2400.00000000 nM
2 activity record(s) imported
InChIKey
ZKWZWUUWZMUNAN-UHFFFAOYSA-N
SMILES
CCCCCCCCCCCCCCCc1cccc(OC(C)=O)c1C(=O)O
Aliases
BDBM50603417 (preferred) 2-Acetoxy-6-pentadecylbenzoic acid (source_name) BDBM50603417 (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:BDBM50603417 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50603417 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50603417 Open - 10.7270/Q2H99983 PMID: 35089724
PubChem CID24965888 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCCCCCCCCCCCCc1cccc(OC(C)=O)c1C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062537/BDB062537.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062537/BDB062537.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062537/BDB062537.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062537/BDB062537.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062537/BDB062537.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50603417 EC50 2400 nM Low DOI: 10.7270/Q2H99983
PMID: 35089724 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50603417 EC50 12000 nM Low DOI: 10.7270/Q2H99983
PMID: 35089724 		1