Reaction Details  Report a problem with these data
Target
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 3, mitochondrial
Ligand
BDBM50571960
Substrate
n/a
Meas. Tech.
ChEMBL_2116049 (CHEMBL4824990)
IC50
8400±n/a nM
Citation
 Akaki, T; Bessho, Y; Ito, T; Fujioka, S; Ubukata, M; Mori, G; Yamanaka, K; Orita, T; Doi, S; Iwanaga, T; Ikegashira, K; Hantani, Y; Nakanishi, I; Adachi, T Fragment-based lead discovery to identify novel inhibitors that target the ATP binding site of pyruvate dehydrogenase kinases. Bioorg Med Chem 44:0 (2021) [PubMed]  Article
Target
Name:
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 3, mitochondrial
Synonyms:
PDHK3 | PDK3 | PDK3_HUMAN | Pyruvate dehydrogenase kinase | Pyruvate dehydrogenase kinase 3 (PDK3) | Pyruvate dehydrogenase kinase isoform 3 | [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 3, mitochondrial
Type:
Enzyme
Mol. Mass.:
46944.89
Organism:
Homo sapiens (Human)
Description:
Q15120
Residue:
406
Sequence:
MRLFRWLLKQPVPKQIERYSRFSPSPLSIKQFLDFGRDNACEKTSYMFLRKELPVRLANTMREVNLLPDNLLNRPSVGLVQSWYMQSFLELLEYENKSPEDPQVLDNFLQVLIKVRNRHNDVVPTMAQGVIEYKEKFGFDPFISTNIQYFLDRFYTNRISFRMLINQHTLLFGGDTNPVHPKHIGSIDPTCNVADVVKDAYETAKMLCEQYYLVAPELEVEEFNAKAPDKPIQVVYVPSHLFHMLFELFKNSMRATVELYEDRKEGYPAVKTLVTLGKEDLSIKISDLGGGVPLRKIDRLFNYMYSTAPRPSLEPTRAAPLAGFGYGLPISRLYARYFQGDLKLYSMEGVGTDAVIYLKALSSESFERLPVFNKSAWRHYKTTPEADDWSNPSSEPRDASKYKAKQ
  
Inhibitor
Name:
BDBM50571960
Synonyms:
CHEMBL4848983
Type:
Small organic molecule
Emp. Form.:
C11H14N2O
Mol. Mass.:
190.2417
SMILES:
CNc1cccc2c1NC(=O)C2(C)C
Structure:
Search PDB for entries with ligand similarity: