< Back to small molecule database

2-(4-Naphthalen-1-ylphenoxy)-2-phenylpropanoic acid

E3L065215
Internal ID: BDB065215
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB065215/BDB065215.sdf
Basic Properties
Compound ID
E3L065215
Internal ID
BDB065215
Molecular formula
C25H20O3
Molecular weight
368.432000
Exact mass
368.141244
XLogP
5.8856
TPSA
46.5300
HBA / HBD
2 / 1
Rotatable bonds
5
Heavy atoms / rings
28 / 4
Activity summary
EC50 unknown 60.00000000 nM
2 activity record(s) imported
InChIKey
RACIWMNCWUXKGH-UHFFFAOYSA-N
SMILES
CC(Oc1ccc(-c2cccc3ccccc23)cc1)(C(=O)O)c1ccccc1
Aliases
BDBM50648258 (preferred) 2-(4-Naphthalen-1-ylphenoxy)-2-phenylpropanoic acid (source_name) BDBM50648258 (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:BDBM50648258 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50648258 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50648258 Open - 10.7270/Q2RX9HR7 PMID: 38865743
PubChem CID177379160 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(Oc1ccc(-c2cccc3ccccc23)cc1)(C(=O)O)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065215/BDB065215.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065215/BDB065215.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065215/BDB065215.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065215/BDB065215.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065215/BDB065215.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50648258 EC50 60 nM High DOI: 10.7270/Q2RX9HR7
PMID: 38865743 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50648258 EC50 4300 nM Low DOI: 10.7270/Q2RX9HR7
PMID: 38865743 		1