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BDBM50242850

E3L049547
Internal ID: BDB049547
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB049547/BDB049547.sdf
Basic Properties
Compound ID
E3L049547
Internal ID
BDB049547
Molecular formula
C26H24N4O4
Molecular weight
456.502000
Exact mass
456.179755
XLogP
5.2565
TPSA
89.7200
HBA / HBD
7 / 1
Rotatable bonds
7
Heavy atoms / rings
34 / 5
Activity summary
EC50 unknown 470.00000000 nM
1 activity record(s) imported
InChIKey
FBUFIVDJQRSOFP-UHFFFAOYSA-N
SMILES
CC(=O)NC(C)c1nc(-c2ccc(OCCN3c4ccccc4Oc4ccccc43)cc2)no1
Aliases
BDBM50242850 (preferred) N-[1-[3-[4-(2-phenoxazin-10-ylethoxy)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]acetamide (source_name) BDBM50242850 (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:BDBM50242850 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50242850 Open - 10.1016/j.bmcl.2017.05.037 PMID: 28539218
PubChem CID137659583 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)NC(C)c1nc(-c2ccc(OCCN3c4ccccc4Oc4ccccc43)cc2)no1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049547/BDB049547.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049547/BDB049547.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049547/BDB049547.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049547/BDB049547.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049547/BDB049547.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50242850 EC50 470 nM Moderate DOI: 10.1016/j.bmcl.2017.05.037
PMID: 28539218 		1