Reaction Details
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Branched-chain-amino-acid aminotransferase, cytosolic
Ligand
BDBM50607317
Substrate
n/a
Meas. Tech.
ChEMBL_2262570 (CHEMBL5217581)
IC50
900±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:
BDBM50607317
Synonyms:
CHEMBL5220979
Type:
Small organic molecule
Emp. Form.:
C20H16N4O5
Mol. Mass.:
392.3648
SMILES:
COc1cc(C#N)c(Oc2ccccc2C)cc1-n1c(=O)cc([nH]c1=O)C(N)=O |(3.34,-4.22,;2.01,-3.46,;2.01,-1.92,;3.33,-1.15,;3.33,.39,;4.67,1.16,;6,1.93,;2,1.15,;2,2.69,;.67,3.46,;-.66,2.69,;-1.99,3.46,;-1.99,5,;-.67,5.77,;.67,5.01,;2,5.78,;.67,.39,;.67,-1.16,;-.66,-1.93,;-2,-1.16,;-2,.38,;-3.33,-1.93,;-3.33,-3.47,;-2,-4.24,;-.66,-3.47,;.67,-4.24,;-4.67,-4.24,;-6,-3.47,;-4.67,-5.78,)|
Structure:
