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BDBM50521963

E3L059075
Internal ID: BDB059075
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB059075/BDB059075.sdf
Basic Properties
Compound ID
E3L059075
Internal ID
BDB059075
Molecular formula
C20H22ClN3O2
Molecular weight
371.868000
Exact mass
371.140055
XLogP
5.2381
TPSA
68.0100
HBA / HBD
3 / 1
Rotatable bonds
6
Heavy atoms / rings
26 / 3
Activity summary
EC50 unknown 1240.00000000 nM
1 activity record(s) imported
InChIKey
KQOHIJYTBRKKNU-UHFFFAOYSA-N
SMILES
CCc1cc(C(=O)O)c2c(C(CC)CC)nn(-c3ccc(Cl)cc3)c2n1
Aliases
BDBM50521963 (preferred) 1-(4-Chlorophenyl)-6-ethyl-3-pentan-3-ylpyrazolo[3,4-b]pyridine-4-carboxylic acid (source_name) BDBM50521963 (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:BDBM50521963 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50521963 Open - 10.1016/j.bmcl.2019.06.062 PMID: 31320147
PubChem CID155543073 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1cc(C(=O)O)c2c(C(CC)CC)nn(-c3ccc(Cl)cc3)c2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059075/BDB059075.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059075/BDB059075.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059075/BDB059075.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059075/BDB059075.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059075/BDB059075.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50521963 EC50 1240 nM Low DOI: 10.1016/j.bmcl.2019.06.062
PMID: 31320147 		1