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BDBM50619134

E3L063479
Internal ID: BDB063479
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB063479/BDB063479.sdf
Basic Properties
Compound ID
E3L063479
Internal ID
BDB063479
Molecular formula
C10H8N6O
Molecular weight
228.215000
Exact mass
228.075959
XLogP
0.9271
TPSA
82.5200
HBA / HBD
6 / 0
Rotatable bonds
2
Heavy atoms / rings
17 / 3
Activity summary
EC50 unknown 2340.00000000 nM
4 activity record(s) imported
InChIKey
KRKFWOIXXGCGHK-UHFFFAOYSA-N
SMILES
Cn1cnc(-c2nc(-c3cccnc3)no2)n1
Aliases
BDBM50619134 (preferred) 5-(1-Methyl-1,2,4-triazol-3-yl)-3-pyridin-3-yl-1,2,4-oxadiazole (source_name) BDBM50619134 (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:BDBM50619134 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50619134 Open - 10.1039/d3md00063j PMID: 37484563
PubChem CID172458956 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cnc(-c2nc(-c3cccnc3)no2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063479/BDB063479.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063479/BDB063479.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063479/BDB063479.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063479/BDB063479.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063479/BDB063479.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50619134 EC50 6920 nM Low DOI: 10.1039/d3md00063j
PMID: 37484563 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50619134 EC50 4680 nM Low DOI: 10.1039/d3md00063j
PMID: 37484563 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50619134 EC50 2340 nM Low DOI: 10.1039/d3md00063j
PMID: 37484563 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50619134 EC50 16680 nM Low DOI: 10.1039/d3md00063j
PMID: 37484563 		1