< Back to small molecule database

BDBM50198330

E3L048295
Internal ID: BDB048295
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB048295/BDB048295.sdf
Basic Properties
Compound ID
E3L048295
Internal ID
BDB048295
Molecular formula
C18H17N3O4
Molecular weight
339.351000
Exact mass
339.121906
XLogP
3.4316
TPSA
97.4800
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
25 / 3
Activity summary
EC50 unknown 1000.00000000 nM
1 activity record(s) imported
InChIKey
BTIABTJBEVJWKV-UHFFFAOYSA-N
SMILES
CC(=O)NC(C)c1nc(-c2ccc(Oc3ccc(O)cc3)cc2)no1
Aliases
BDBM50198330 (preferred) N-[1-[3-[4-(4-hydroxyphenoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]acetamide (source_name) BDBM50198330 (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:BDBM50198330 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50198330 Open - 10.1016/j.bmc.2016.08.045 PMID: 27591006
PubChem CID134154728 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)NC(C)c1nc(-c2ccc(Oc3ccc(O)cc3)cc2)no1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048295/BDB048295.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048295/BDB048295.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048295/BDB048295.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048295/BDB048295.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048295/BDB048295.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50198330 EC50 1000 nM Moderate DOI: 10.1016/j.bmc.2016.08.045
PMID: 27591006 		1