Reaction Details
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Branched-chain-amino-acid aminotransferase, cytosolic
Ligand
BDBM50607302
Substrate
n/a
Meas. Tech.
ChEMBL_2262570 (CHEMBL5217581)
IC50
700±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:
BDBM50607302
Synonyms:
CHEMBL5219393
Type:
Small organic molecule
Emp. Form.:
C20H17N3O6S
Mol. Mass.:
427.43
SMILES:
COc1cc(C#N)c(Oc2ccccc2C)cc1-n1c(=O)cc([nH]c1=O)S(C)(=O)=O |(3.44,-4.24,;2.11,-3.47,;2.11,-1.93,;3.44,-1.15,;3.44,.38,;4.77,1.15,;6.1,1.92,;2.1,1.15,;2.1,2.69,;3.44,3.46,;4.78,2.69,;6.1,3.47,;6.1,5,;4.77,5.77,;3.44,5,;2.1,5.77,;.77,.39,;.77,-1.15,;-.56,-1.92,;-1.9,-1.15,;-1.9,.39,;-3.23,-1.92,;-3.23,-3.46,;-1.9,-4.23,;-.56,-3.46,;.77,-4.23,;-4.56,-4.23,;-4.56,-5.77,;-6.1,-4.23,;-4.96,-2.75,)|
Structure:
