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BDBM50619139

E3L063484
Internal ID: BDB063484
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB063484/BDB063484.sdf
Basic Properties
Compound ID
E3L063484
Internal ID
BDB063484
Molecular formula
C12H9N3O
Molecular weight
211.224000
Exact mass
211.074562
XLogP
2.4749
TPSA
51.8100
HBA / HBD
4 / 0
Rotatable bonds
2
Heavy atoms / rings
16 / 3
Activity summary
EC50 unknown 160.00000000 nM
4 activity record(s) imported
InChIKey
LSBHZVOYUBWXEV-UHFFFAOYSA-N
SMILES
C1=CC(c2nc(-c3cccnc3)no2)=CC1
Aliases
BDBM50619139 (preferred) 5-Cyclopenta-1,4-dien-1-yl-3-pyridin-3-yl-1,2,4-oxadiazole (source_name) BDBM50619139 (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:BDBM50619139 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50619139 Open - 10.1039/d3md00063j PMID: 37484563
PubChem CID172454234 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C1=CC(c2nc(-c3cccnc3)no2)=CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063484/BDB063484.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063484/BDB063484.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063484/BDB063484.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063484/BDB063484.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063484/BDB063484.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50619139 EC50 600 nM Moderate DOI: 10.1039/d3md00063j
PMID: 37484563 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50619139 EC50 160 nM Moderate DOI: 10.1039/d3md00063j
PMID: 37484563 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50619139 EC50 1190 nM Low DOI: 10.1039/d3md00063j
PMID: 37484563 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50619139 EC50 310 nM Moderate DOI: 10.1039/d3md00063j
PMID: 37484563 		1