Reaction Details Report a problem with these data
Target
Branched-chain-amino-acid aminotransferase, mitochondrial
Ligand
BDBM50607294
Substrate
n/a
Meas. Tech.
ChEMBL_2262571 (CHEMBL5217582)
IC50
162±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, mitochondrial
Synonyms:
BCAT(m) | BCAT2 | BCAT2_HUMAN | BCATM | BCATM | BCT2 | Branched-chain-amino-acid aminotransferase, mitochondrial | ECA40 | PP18 | Placental protein 18
Type:
PROTEIN
Mol. Mass.:
44297.81
Organism:
Homo sapiens (Human)
Description:
ChEMBL_109874
Residue:
392
Sequence:
MAAAALGQIWARKLLSVPWLLCGPRRYASSSFKAADLQLEMTQKPHKKPGPGEPLVFGKTFTDHMLMVEWNDKGWGQPRIQPFQNLTLHPASSSLHYSLQLFEGMKAFKGKDQQVRLFRPWLNMDRMLRSAMRLCLPSFDKLELLECIRRLIEVDKDWVPDAAGTSLYVRPVLIGNEPSLGVSQPTRALLFVILCPVGAYFPGGSVTPVSLLADPAFIRAWVGGVGNYKLGGNYGPTVLVQQEALKRGCEQVLWLYGPDHQLTEVGTMNIFVYWTHEDGVLELVTPPLNGVILPGVVRQSLLDMAQTWGEFRVVERTITMKQLLRALEEGRVREVFGSGTACQVCPVHRILYKDRNLHIPTMENGPELILRFQKELKEIQYGIRAHEWMFPV
  
Inhibitor
Name:
BDBM50607294
Synonyms:
CHEMBL5220178
Type:
Small organic molecule
Emp. Form.:
C20H14F3N3O4
Mol. Mass.:
417.3381
SMILES:
COc1cc(C#N)c(Oc2ccccc2C)cc1-n1c(=O)cc([nH]c1=O)C(F)(F)F |(3.34,-4.24,;2.01,-3.47,;2.01,-1.93,;3.34,-1.15,;3.33,.38,;4.67,1.15,;6,1.92,;2,1.15,;2,2.69,;3.33,3.46,;4.67,2.69,;6,3.47,;6,5,;4.66,5.77,;3.33,5,;2,5.77,;.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,;-4.67,-4.23,;-4.67,-5.77,;-6,-3.46,;-6,-5,)|
Structure:
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