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3-pyridin-3-yl-5-(1H-pyrrol-3-yl)-1,2,4-oxadiazole

E3L063474
Internal ID: BDB063474
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB063474/BDB063474.sdf
Basic Properties
Compound ID
E3L063474
Internal ID
BDB063474
Molecular formula
C11H8N4O
Molecular weight
212.212000
Exact mass
212.069811
XLogP
2.1267
TPSA
67.6000
HBA / HBD
4 / 1
Rotatable bonds
2
Heavy atoms / rings
16 / 3
Activity summary
EC50 unknown 2280.00000000 nM
4 activity record(s) imported
InChIKey
LGJCGZLFIZKESJ-UHFFFAOYSA-N
SMILES
c1cncc(-c2noc(-c3cc[nH]c3)n2)c1
Aliases
BDBM50619129 (preferred) 3-pyridin-3-yl-5-(1H-pyrrol-3-yl)-1,2,4-oxadiazole (source_name) BDBM50619129 (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:BDBM50619129 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50619129 Open - 10.1039/d3md00063j PMID: 37484563
PubChem CID172441621 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready c1cncc(-c2noc(-c3cc[nH]c3)n2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063474/BDB063474.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063474/BDB063474.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063474/BDB063474.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063474/BDB063474.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063474/BDB063474.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50619129 EC50 14790 nM Low DOI: 10.1039/d3md00063j
PMID: 37484563 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50619129 EC50 4690 nM Low DOI: 10.1039/d3md00063j
PMID: 37484563 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50619129 EC50 6140 nM Low DOI: 10.1039/d3md00063j
PMID: 37484563 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50619129 EC50 2280 nM Low DOI: 10.1039/d3md00063j
PMID: 37484563 		1