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BDBM50534032

E3L059706
Internal ID: BDB059706
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB059706/BDB059706.sdf
Basic Properties
Compound ID
E3L059706
Internal ID
BDB059706
Molecular formula
C25H20F3N3O4
Molecular weight
483.446000
Exact mass
483.140591
XLogP
5.8474
TPSA
86.4800
HBA / HBD
6 / 1
Rotatable bonds
8
Heavy atoms / rings
35 / 4
Activity summary
EC50 unknown 100.00000000 nM
1 activity record(s) imported
InChIKey
CHULCTKIKFMDOO-UHFFFAOYSA-N
SMILES
CC(NC(=O)C(F)(F)F)c1nc(-c2ccc(Oc3ccc(OCc4ccccc4)cc3)cc2)no1
Aliases
BDBM50534032 (preferred) 2,2,2-trifluoro-N-[1-[3-[4-(4-phenylmethoxyphenoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]acetamide (source_name) BDBM50534032 (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:BDBM50534032 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50534032 Open - 10.1016/j.bmc.2016.08.067 PMID: 27622746
PubChem CID155517472 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(NC(=O)C(F)(F)F)c1nc(-c2ccc(Oc3ccc(OCc4ccccc4)cc3)cc2)no1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059706/BDB059706.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059706/BDB059706.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059706/BDB059706.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059706/BDB059706.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059706/BDB059706.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50534032 EC50 100 nM High DOI: 10.1016/j.bmc.2016.08.067
PMID: 27622746 		1