< Back to small molecule database

BDBM50521959

E3L059071
Internal ID: BDB059071
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB059071/BDB059071.sdf
Basic Properties
Compound ID
E3L059071
Internal ID
BDB059071
Molecular formula
C19H20ClN3O2
Molecular weight
357.841000
Exact mass
357.124405
XLogP
4.9841
TPSA
68.0100
HBA / HBD
3 / 1
Rotatable bonds
5
Heavy atoms / rings
25 / 3
Activity summary
EC50 > 3570.00000000 nM
1 activity record(s) imported
InChIKey
SAJJODDKYDBBLM-UHFFFAOYSA-N
SMILES
CCC(CC)c1nn(-c2ccc(Cl)cc2)c2nc(C)cc(C(=O)O)c12
Aliases
BDBM50521959 (preferred) 1-(4-Chlorophenyl)-6-methyl-3-pentan-3-ylpyrazolo[3,4-b]pyridine-4-carboxylic acid (source_name) BDBM50521959 (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:BDBM50521959 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50521959 Open - 10.1016/j.bmcl.2019.06.062 PMID: 31320147
PubChem CID155547028 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(CC)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/BDB059071/BDB059071.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059071/BDB059071.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059071/BDB059071.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059071/BDB059071.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059071/BDB059071.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50521959 EC50 >3570 nM Low DOI: 10.1016/j.bmcl.2019.06.062
PMID: 31320147 		1