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BDBM50198331

E3L048296
Internal ID: BDB048296
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB048296/BDB048296.sdf
Basic Properties
Compound ID
E3L048296
Internal ID
BDB048296
Molecular formula
C19H19N3O4
Molecular weight
353.378000
Exact mass
353.137556
XLogP
3.7346
TPSA
86.4800
HBA / HBD
6 / 1
Rotatable bonds
6
Heavy atoms / rings
26 / 3
Activity summary
EC50 unknown 210.00000000 nM
2 activity record(s) imported
InChIKey
STVSMWGEXFHZBE-UHFFFAOYSA-N
SMILES
COc1ccc(Oc2ccc(-c3noc(C(C)NC(C)=O)n3)cc2)cc1
Aliases
BDBM50198331 (preferred) N-[1-[3-[4-(4-methoxyphenoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]acetamide (source_name) BDBM50198331 (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:BDBM50198331 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50198331 Open - 10.1016/j.bmc.2016.08.045; 10.1016/j.bmc.2016.08.067 PMID: 27591006; 27622746
PubChem CID132578432 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(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/BDB048296/BDB048296.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048296/BDB048296.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048296/BDB048296.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048296/BDB048296.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048296/BDB048296.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50198331 EC50 210 nM Moderate DOI: 10.1016/j.bmc.2016.08.045
PMID: 27591006 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50198331 EC50 210 nM Moderate DOI: 10.1016/j.bmc.2016.08.067
PMID: 27622746 		1