Reaction Details
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Branched-chain-amino-acid aminotransferase, cytosolic
Ligand
BDBM50607300
Substrate
n/a
Meas. Tech.
ChEMBL_2262570 (CHEMBL5217581)
IC50
145±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:
BDBM50607300
Synonyms:
CHEMBL5218588
Type:
Small organic molecule
Emp. Form.:
C26H19F2N3O4
Mol. Mass.:
475.4436
SMILES:
COc1cc(C#N)c(Oc2ccccc2C)cc1-n1c(=O)cc([nH]c1=O)C(F)(F)c1ccccc1 |(3.42,-2.7,;2.08,-1.93,;2.08,-.39,;3.41,.39,;3.41,1.92,;4.74,2.69,;6.08,3.46,;2.08,2.69,;2.08,4.23,;3.41,5,;4.75,4.23,;6.08,5.01,;6.07,6.54,;4.74,7.31,;3.41,6.54,;2.08,7.31,;.75,1.92,;.75,.38,;-.59,-.39,;-1.92,.39,;-1.92,1.93,;-3.26,-.39,;-3.26,-1.93,;-1.92,-2.7,;-.59,-1.93,;.75,-2.7,;-4.59,-2.7,;-6.08,-3.09,;-5.36,-1.36,;-4.59,-4.24,;-3.26,-5.01,;-3.26,-6.54,;-4.59,-7.31,;-5.92,-6.55,;-5.93,-5.01,)|
Structure:
