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BDBM50198333

E3L048297
Internal ID: BDB048297
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB048297/BDB048297.sdf
Basic Properties
Compound ID
E3L048297
Internal ID
BDB048297
Molecular formula
C20H21N3O4
Molecular weight
367.405000
Exact mass
367.153206
XLogP
4.1247
TPSA
86.4800
HBA / HBD
6 / 1
Rotatable bonds
7
Heavy atoms / rings
27 / 3
Activity summary
EC50 unknown 330.00000000 nM
1 activity record(s) imported
InChIKey
YSFYOQBZOGUUIX-UHFFFAOYSA-N
SMILES
CCOc1ccc(Oc2ccc(-c3noc(C(C)NC(C)=O)n3)cc2)cc1
Aliases
BDBM50198333 (preferred) N-[1-[3-[4-(4-ethoxyphenoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]acetamide (source_name) BDBM50198333 (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:BDBM50198333 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50198333 Open - 10.1016/j.bmc.2016.08.045 PMID: 27591006
PubChem CID134139597 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1ccc(Oc2ccc(-c3noc(C(C)NC(C)=O)n3)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048297/BDB048297.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048297/BDB048297.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048297/BDB048297.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048297/BDB048297.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048297/BDB048297.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50198333 EC50 330 nM Moderate DOI: 10.1016/j.bmc.2016.08.045
PMID: 27591006 		1