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(2S)-3-methyl-2-(4-naphthalen-1-ylphenoxy)butanoic acid

E3L065214
Internal ID: BDB065214
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB065214/BDB065214.sdf
Basic Properties
Compound ID
E3L065214
Internal ID
BDB065214
Molecular formula
C21H20O3
Molecular weight
320.388000
Exact mass
320.141244
XLogP
4.9948
TPSA
46.5300
HBA / HBD
2 / 1
Rotatable bonds
5
Heavy atoms / rings
24 / 3
Activity summary
EC50 unknown 160.00000000 nM
2 activity record(s) imported
InChIKey
VYALNXIWBYSZNJ-FQEVSTJZSA-N
SMILES
CC(C)[C@H](Oc1ccc(-c2cccc3ccccc23)cc1)C(=O)O
Aliases
BDBM50648257 (preferred) (2S)-3-methyl-2-(4-naphthalen-1-ylphenoxy)butanoic acid (source_name) BDBM50648257 (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:BDBM50648257 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50648257 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50648257 Open - 10.7270/Q2RX9HR7 PMID: 38865743
PubChem CID177379159 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)[C@H](Oc1ccc(-c2cccc3ccccc23)cc1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065214/BDB065214.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065214/BDB065214.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065214/BDB065214.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065214/BDB065214.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065214/BDB065214.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50648257 EC50 160 nM Moderate DOI: 10.7270/Q2RX9HR7
PMID: 38865743 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50648257 EC50 11500 nM Low DOI: 10.7270/Q2RX9HR7
PMID: 38865743 		1