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BDBM50521951

E3L059063
Internal ID: BDB059063
Activity data available Local docking-ready structure
Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB059063/BDB059063.sdf
Basic Properties
Compound ID
E3L059063
Internal ID
BDB059063
Molecular formula
C18H18ClN3O2
Molecular weight
343.814000
Exact mass
343.108754
XLogP
4.4579
TPSA
68.0100
HBA / HBD
3 / 1
Rotatable bonds
4
Heavy atoms / rings
24 / 3
Activity summary
EC50 > 2270.00000000 nM
1 activity record(s) imported
InChIKey
GPXRRUDPSLQBLD-UHFFFAOYSA-N
SMILES
CCc1cc(C(=O)O)c2c(C(C)C)nn(-c3cccc(Cl)c3)c2n1
Aliases
BDBM50521951 (preferred) 1-(3-Chlorophenyl)-6-ethyl-3-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxylic acid (source_name) BDBM50521951 (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:BDBM50521951 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50521951 Open - 10.1016/j.bmcl.2019.06.062 PMID: 31320147
PubChem CID141707373 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1cc(C(=O)O)c2c(C(C)C)nn(-c3cccc(Cl)c3)c2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059063/BDB059063.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059063/BDB059063.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059063/BDB059063.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059063/BDB059063.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059063/BDB059063.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50521951 EC50 >2270 nM Low DOI: 10.1016/j.bmcl.2019.06.062
PMID: 31320147 		1