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BDBM50521950

E3L059062
Internal ID: BDB059062
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB059062/BDB059062.sdf
Basic Properties
Compound ID
E3L059062
Internal ID
BDB059062
Molecular formula
C19H18ClN3O2
Molecular weight
355.825000
Exact mass
355.108754
XLogP
4.7729
TPSA
68.0100
HBA / HBD
3 / 1
Rotatable bonds
4
Heavy atoms / rings
25 / 4
Activity summary
EC50 > 2740.00000000 nM
1 activity record(s) imported
InChIKey
MRLQBHDMGLPEAW-UHFFFAOYSA-N
SMILES
CC(C)c1nn(-c2ccc(Cl)cc2)c2nc(C3CC3)cc(C(=O)O)c12
Aliases
BDBM50521950 (preferred) 1-(4-Chlorophenyl)-6-cyclopropyl-3-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylic acid (source_name) BDBM50521950 (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:BDBM50521950 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50521950 Open - 10.1016/j.bmcl.2019.06.062 PMID: 31320147
PubChem CID141707380 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)c1nn(-c2ccc(Cl)cc2)c2nc(C3CC3)cc(C(=O)O)c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059062/BDB059062.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059062/BDB059062.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059062/BDB059062.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059062/BDB059062.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059062/BDB059062.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50521950 EC50 >2740 nM Low DOI: 10.1016/j.bmcl.2019.06.062
PMID: 31320147 		1