< Back to small molecule database

2-Methoxy-6-pentadecylbenzoic acid

E3L057464
Internal ID: BDB057464
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB057464/BDB057464.sdf
Basic Properties
Compound ID
E3L057464
Internal ID
BDB057464
Molecular formula
C23H38O3
Molecular weight
362.554000
Exact mass
362.282095
XLogP
7.0271
TPSA
46.5300
HBA / HBD
2 / 1
Rotatable bonds
16
Heavy atoms / rings
26 / 1
Activity summary
EC50 unknown 32000.00000000 nM
1 activity record(s) imported
InChIKey
AFDSGPNKWBGVCV-UHFFFAOYSA-N
SMILES
CCCCCCCCCCCCCCCc1cccc(OC)c1C(=O)O
Aliases
BDBM50469660 (preferred) 2-Methoxy-6-pentadecylbenzoic acid (source_name) BDBM50469660 (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:BDBM50469660 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50469660 Open - 10.7270/Q2H99983 PMID: 35089724
PubChem CID313885 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCCCCCCCCCCCCc1cccc(OC)c1C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057464/BDB057464.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057464/BDB057464.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057464/BDB057464.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057464/BDB057464.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057464/BDB057464.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50469660 EC50 32000 nM Low DOI: 10.7270/Q2H99983
PMID: 35089724 		1