Reaction Details
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Branched-chain-amino-acid aminotransferase, cytosolic
Ligand
BDBM50607301
Substrate
n/a
Meas. Tech.
ChEMBL_2262570 (CHEMBL5217581)
IC50
200±n/a nM
Citation
Günther, J; Hillig, RC; Zimmermann, K; Kaulfuss, S; Lemos, C; Nguyen, D; Rehwinkel, H; Habgood, M; Lechner, C; Neuhaus, R; Ganzer, U; Drewes, M; Chai, J; Bouché, L BAY-069, a Novel (Trifluoromethyl)pyrimidinedione-Based BCAT1/2 Inhibitor and Chemical Probe. J Med Chem 65:14366-14390 (2022) [PubMed] More Info.:
Target
Name:
Branched-chain-amino-acid aminotransferase, cytosolic
Synonyms:
BCAT1 | BCAT1_HUMAN | BCT1 | Branched-chain-amino-acid transferase | ECA39
Type:
PROTEIN
Mol. Mass.:
42957.10
Organism:
Homo sapiens (Human)
Description:
ChEMBL_1516919
Residue:
386
Sequence:
MKDCSNGCSAECTGEGGSKEVVGTFKAKDLIVTPATILKEKPDPNNLVFGTVFTDHMLTVEWSSEFGWEKPHIKPLQNLSLHPGSSALHYAVELFEGLKAFRGVDNKIRLFQPNLNMDRMYRSAVRATLPVFDKEELLECIQQLVKLDQEWVPYSTSASLYIRPTFIGTEPSLGVKKPTKALLFVLLSPVGPYFSSGTFNPVSLWANPKYVRAWKGGTGDCKMGGNYGSSLFAQCEAVDNGCQQVLWLYGEDHQITEVGTMNLFLYWINEDGEEELATPPLDGIILPGVTRRCILDLAHQWGEFKVSERYLTMDDLTTALEGNRVREMFGSGTACVVCPVSDILYKGETIHIPTMENGPKLASRILSKLTDIQYGREESDWTIVLS
Inhibitor
Name:
BDBM50607301
Synonyms:
CHEMBL5220805
Type:
Small organic molecule
Emp. Form.:
C19H14BrN3O4
Mol. Mass.:
428.236
SMILES:
COc1cc(C#N)c(Oc2ccccc2C)cc1-n1c(=O)cc(Br)[nH]c1=O |(2.67,-5,;1.34,-4.23,;1.34,-2.69,;2.67,-1.92,;2.67,-.39,;4,.38,;5.33,1.15,;1.33,.38,;1.33,1.92,;2.67,2.69,;4.01,1.92,;5.33,2.7,;5.33,4.23,;4,5,;2.67,4.24,;1.33,5,;0,-.38,;0,-1.92,;-1.33,-2.69,;-2.67,-1.92,;-2.67,-.38,;-4,-2.69,;-4,-4.23,;-5.33,-5,;-2.67,-5,;-1.33,-4.23,;0,-5,)|
Structure:
