< Back to small molecule database

BDBM50604553

E3L062605
Internal ID: BDB062605
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB062605/BDB062605.sdf
Basic Properties
Compound ID
E3L062605
Internal ID
BDB062605
Molecular formula
C22H27NO5
Molecular weight
385.460000
Exact mass
385.188923
XLogP
3.7719
TPSA
84.8600
HBA / HBD
4 / 2
Rotatable bonds
8
Heavy atoms / rings
28 / 2
Activity summary
EC50 unknown 10000.00000000 nM
1 activity record(s) imported
InChIKey
QGGYSCGHENRMAT-UHFFFAOYSA-N
SMILES
CC(C)(C)OC(=O)NC(COCc1ccc(Cc2ccccc2)cc1)C(=O)O
Aliases
BDBM50604553 (preferred) 3-[(4-Benzylphenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (source_name) BDBM50604553 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50604553 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50604553 Open - 10.7270/Q23T9N94 PMID: 35325635
PubChem CID168279284 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)OC(=O)NC(COCc1ccc(Cc2ccccc2)cc1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062605/BDB062605.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062605/BDB062605.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062605/BDB062605.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062605/BDB062605.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062605/BDB062605.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50604553 EC50 10000 nM Low DOI: 10.7270/Q23T9N94
PMID: 35325635 		1