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

E3L065209
Internal ID: BDB065209
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB065209/BDB065209.sdf
Basic Properties
Compound ID
E3L065209
Internal ID
BDB065209
Molecular formula
C21H20O3
Molecular weight
320.388000
Exact mass
320.141244
XLogP
5.1389
TPSA
46.5300
HBA / HBD
2 / 1
Rotatable bonds
5
Heavy atoms / rings
24 / 3
Activity summary
EC50 unknown 30.00000000 nM
2 activity record(s) imported
InChIKey
XGKIRSQMAWQLFY-NRFANRHFSA-N
SMILES
CC[C@](C)(Oc1ccc(-c2cccc3ccccc23)cc1)C(=O)O
Aliases
BDBM50648252 (preferred) (2S)-2-methyl-2-(4-naphthalen-1-ylphenoxy)butanoic acid (source_name) BDBM50648252 (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:BDBM50648252 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50648252 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50648252 Open - 10.7270/Q2RX9HR7 PMID: 38865743
PubChem CID177379154 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@](C)(Oc1ccc(-c2cccc3ccccc23)cc1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065209/BDB065209.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065209/BDB065209.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065209/BDB065209.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065209/BDB065209.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065209/BDB065209.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50648252 EC50 30 nM High DOI: 10.7270/Q2RX9HR7
PMID: 38865743 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50648252 EC50 4700 nM Low DOI: 10.7270/Q2RX9HR7
PMID: 38865743 		1