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3-(5-Furan-3-yl[1,2,4]oxadiazol-3-yl)pyridine

E3L063473
Internal ID: BDB063473
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB063473/BDB063473.sdf
Basic Properties
Compound ID
E3L063473
Internal ID
BDB063473
Molecular formula
C11H7N3O2
Molecular weight
213.196000
Exact mass
213.053826
XLogP
2.3916
TPSA
64.9500
HBA / HBD
5 / 0
Rotatable bonds
2
Heavy atoms / rings
16 / 3
Activity summary
EC50 unknown 80.00000000 nM
4 activity record(s) imported
InChIKey
UAQDTDBRGYGJFK-UHFFFAOYSA-N
SMILES
c1cncc(-c2noc(-c3ccoc3)n2)c1
Aliases
BDBM50619128 (preferred) 3-(5-Furan-3-yl[1,2,4]oxadiazol-3-yl)pyridine (source_name) BDBM50619128 (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:BDBM50619128 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50619128 Open - 10.1039/d3md00063j PMID: 37484563
PubChem CID11998047 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready c1cncc(-c2noc(-c3ccoc3)n2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063473/BDB063473.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063473/BDB063473.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063473/BDB063473.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063473/BDB063473.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063473/BDB063473.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50619128 EC50 450 nM Moderate DOI: 10.1039/d3md00063j
PMID: 37484563 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50619128 EC50 290 nM Moderate DOI: 10.1039/d3md00063j
PMID: 37484563 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50619128 EC50 80 nM High DOI: 10.1039/d3md00063j
PMID: 37484563 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50619128 EC50 860 nM Moderate DOI: 10.1039/d3md00063j
PMID: 37484563 		1