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2-Methoxy-4-pentadecylbenzoic acid

E3L062539
Internal ID: BDB062539
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB062539/BDB062539.sdf
Basic Properties
Compound ID
E3L062539
Internal ID
BDB062539
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 8100.00000000 nM
2 activity record(s) imported
InChIKey
HDGBHYXZLPCUJI-UHFFFAOYSA-N
SMILES
CCCCCCCCCCCCCCCc1ccc(C(=O)O)c(OC)c1
Aliases
BDBM50603419 (preferred) 2-Methoxy-4-pentadecylbenzoic acid (source_name) BDBM50603419 (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:BDBM50603419 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50603419 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50603419 Open - 10.7270/Q2H99983 PMID: 35089724
PubChem CID85975060 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCCCCCCCCCCCCc1ccc(C(=O)O)c(OC)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062539/BDB062539.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062539/BDB062539.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062539/BDB062539.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062539/BDB062539.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062539/BDB062539.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50603419 EC50 17000 nM Low DOI: 10.7270/Q2H99983
PMID: 35089724 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50603419 EC50 8100 nM Low DOI: 10.7270/Q2H99983
PMID: 35089724 		1