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BDBM50521957

E3L059069
Internal ID: BDB059069
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB059069/BDB059069.sdf
Basic Properties
Compound ID
E3L059069
Internal ID
BDB059069
Molecular formula
C18H18ClN3O2
Molecular weight
343.814000
Exact mass
343.108754
XLogP
4.5940
TPSA
68.0100
HBA / HBD
3 / 1
Rotatable bonds
4
Heavy atoms / rings
24 / 3
Activity summary
EC50 unknown 680.00000000 nM
1 activity record(s) imported
InChIKey
NOVVKTYAIMJVHC-UHFFFAOYSA-N
SMILES
CCC(C)c1nn(-c2ccc(Cl)cc2)c2nc(C)cc(C(=O)O)c12
Aliases
BDBM50521957 (preferred) 3-Butan-2-yl-1-(4-chlorophenyl)-6-methylpyrazolo[3,4-b]pyridine-4-carboxylic acid (source_name) BDBM50521957 (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:BDBM50521957 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50521957 Open - 10.1016/j.bmcl.2019.06.062 PMID: 31320147
PubChem CID155525414 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(C)c1nn(-c2ccc(Cl)cc2)c2nc(C)cc(C(=O)O)c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059069/BDB059069.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059069/BDB059069.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059069/BDB059069.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059069/BDB059069.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059069/BDB059069.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50521957 EC50 680 nM Moderate DOI: 10.1016/j.bmcl.2019.06.062
PMID: 31320147 		1