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2-Methyl-2-[4-(Naphthalen-1-Yl)phenoxy]propanoic Acid

E3L065204
Internal ID: BDB065204
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB065204/BDB065204.sdf
Basic Properties
Compound ID
E3L065204
Internal ID
BDB065204
Molecular formula
C20H18O3
Molecular weight
306.361000
Exact mass
306.125594
XLogP
4.7488
TPSA
46.5300
HBA / HBD
2 / 1
Rotatable bonds
4
Heavy atoms / rings
23 / 3
Activity summary
EC50 unknown 450.00000000 nM
2 activity record(s) imported
InChIKey
JTWKEZBNKHBDAW-UHFFFAOYSA-N
SMILES
CC(C)(Oc1ccc(-c2cccc3ccccc23)cc1)C(=O)O
Aliases
BDBM50648247 (preferred) 2-Methyl-2-[4-(Naphthalen-1-Yl)phenoxy]propanoic Acid (source_name) BDBM50648247 (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:BDBM50648247 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50648247 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50648247 Open - 10.7270/Q2RX9HR7 PMID: 38865743
PubChem CID327338 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(Oc1ccc(-c2cccc3ccccc23)cc1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065204/BDB065204.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065204/BDB065204.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065204/BDB065204.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065204/BDB065204.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065204/BDB065204.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50648247 EC50 450 nM Moderate DOI: 10.7270/Q2RX9HR7
PMID: 38865743 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50648247 EC50 6300 nM Low DOI: 10.7270/Q2RX9HR7
PMID: 38865743 		1