Reaction Details Report a problem with these data
Target
Branched-chain-amino-acid aminotransferase, cytosolic
Ligand
BDBM50607314
Substrate
n/a
Meas. Tech.
ChEMBL_2262570 (CHEMBL5217581)
IC50
90.0±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] 
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:
BDBM50607314
Synonyms:
CHEMBL5219349
Type:
Small organic molecule
Emp. Form.:
C23H14F3N3O3
Mol. Mass.:
437.3708
SMILES:
Cc1ccccc1Oc1cc(-n2c(=O)cc([nH]c2=O)C(F)(F)F)c2ccccc2c1C#N |(2,5.77,;3.34,5,;4.67,5.77,;6,5,;6,3.47,;4.68,2.69,;3.34,3.46,;2,2.69,;2,1.15,;.67,.39,;.67,-1.15,;-.66,-1.92,;-2,-1.15,;-2,.39,;-3.33,-1.92,;-3.33,-3.46,;-2,-4.23,;-.66,-3.46,;.67,-4.23,;-4.66,-4.23,;-4.67,-5.77,;-6,-3.46,;-6,-5,;2.01,-1.93,;2.02,-3.47,;3.36,-4.23,;4.68,-3.45,;4.67,-1.91,;3.34,-1.15,;3.34,.38,;4.67,1.15,;6,1.92,)|
Structure:
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