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BDBM50619133

E3L063478
Internal ID: BDB063478
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB063478/BDB063478.sdf
Basic Properties
Compound ID
E3L063478
Internal ID
BDB063478
Molecular formula
C9H6N6O
Molecular weight
214.188000
Exact mass
214.060309
XLogP
0.9167
TPSA
93.3800
HBA / HBD
6 / 1
Rotatable bonds
2
Heavy atoms / rings
16 / 3
Activity summary
EC50 unknown 3420.00000000 nM
4 activity record(s) imported
InChIKey
LAUQCCKKPQGMEY-UHFFFAOYSA-N
SMILES
c1cncc(-c2noc(-c3nc[nH]n3)n2)c1
Aliases
BDBM50619133 (preferred) 3-pyridin-3-yl-5-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole (source_name) BDBM50619133 (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:BDBM50619133 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50619133 Open - 10.1039/d3md00063j PMID: 37484563
PubChem CID172458550 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready c1cncc(-c2noc(-c3nc[nH]n3)n2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063478/BDB063478.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063478/BDB063478.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063478/BDB063478.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063478/BDB063478.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063478/BDB063478.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50619133 EC50 7040 nM Low DOI: 10.1039/d3md00063j
PMID: 37484563 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50619133 EC50 9210 nM Low DOI: 10.1039/d3md00063j
PMID: 37484563 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50619133 EC50 3420 nM Low DOI: 10.1039/d3md00063j
PMID: 37484563 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50619133 EC50 22190 nM Low DOI: 10.1039/d3md00063j
PMID: 37484563 		1