Reaction Details
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Branched-chain-amino-acid aminotransferase, cytosolic
Ligand
BDBM50607299
Substrate
n/a
Meas. Tech.
ChEMBL_2262570 (CHEMBL5217581)
IC50
792±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:
BDBM50607299
Synonyms:
CHEMBL5219673
Type:
Small organic molecule
Emp. Form.:
C21H14F5N3O4
Mol. Mass.:
467.3456
SMILES:
COc1cc(C#N)c(Oc2ccccc2C)cc1-n1c(=O)cc([nH]c1=O)C(F)(F)C(F)(F)F |(3.42,-3.47,;2.08,-2.7,;2.08,-1.16,;3.41,-.38,;3.41,1.15,;4.74,1.92,;6.08,2.69,;2.08,1.92,;2.08,3.46,;3.41,4.23,;4.75,3.46,;6.08,4.24,;6.08,5.77,;4.74,6.54,;3.41,5.77,;2.08,6.54,;.75,1.16,;.75,-.38,;-.59,-1.15,;-1.92,-.38,;-1.92,1.16,;-3.26,-1.15,;-3.26,-2.69,;-1.92,-3.46,;-.59,-2.69,;.75,-3.46,;-4.59,-3.46,;-6.08,-3.86,;-5.36,-2.13,;-4.59,-5,;-5.92,-5.77,;-3.26,-5.77,;-4.59,-6.54,)|
Structure:
