Reaction Details Report a problem with these data
Target
Tyrosine-protein kinase BTK [386-659]
Ligand
BDBM467894
Substrate
n/a
Meas. Tech.
Kinase Lanthascreen Binding Assay
IC50
7.94±n/a nM
Citation
 Arora, N; Bacani, GM; Barbay, JK; Bembenek, SD; Cai, M; Chen, W; Deckhut, CP; Edwards, JP; Ghosh, B; Hao, B; Kreutter, KD; Li, G; Tichenor, MS; Venable, JD; Wei, J; Wiener, JJ; Wu, Y; Zhu, Y; Zhang, F; Zhang, Z; Xiao, K Inhibitors of Bruton's tyrosine kinase and methods of their use US Patent  US10822348 Publication Date 11/3/2020 
Target
Name:
Tyrosine-protein kinase BTK [386-659]
Synonyms:
AGMX1 | ATK | BPK | BTK | BTK_HUMAN | Tyrosine-protein kinase BTK (386-659)
Type:
Enzyme Catalytic Domain
Mol. Mass.:
31815.18
Organism:
Homo sapiens (Human)
Description:
aa 386-659
Residue:
274
Sequence:
STAGLGYGSWEIDPKDLTFLKELGTGQFGVVKYGKWRGQYDVAIKMIKEGSMSEDEFIEEAKVMMNLSHEKLVQLYGVCTKQRPIFIITEYMANGCLLNYLREMRHRFQTQQLLEMCKDVCEAMEYLESKQFLHRDLAARNCLVNDQGVVKVSDFGLSRYVLDDEYTSSVGSKFPVRWSPPEVLMYSKFSSKSDIWAFGVLMWEIYSLGKMPYERFTNSETAEHIAQGLRLYRPHLASEKVYTIMYSCWHEKADERPTFKILLSNILDVMDEES
  
Inhibitor
Name:
BDBM467894
Synonyms:
5-(*S)-(2-Methyl-4-phenoxyphenyl)-4-oxo-N-((R)-1-((E)-4- ((4aR,7aS)-tetrahydro-2H-[1,4]dioxino[2,3-c]pyrrol-6(3H)-yl)but-2- enoyl)pyrrolidin-3-yl)-4,5-dihydro-3H-1-thia-3,5,8- triazaacenaphthylene-2-carboxamide; | US10800792, Example 555 | US10822348, Example 555
Type:
Small organic molecule
Emp. Form.:
C36H36N6O6S
Mol. Mass.:
680.773
SMILES:
Cc1cc(Oc2ccccc2)ccc1-n1c2ccnc3sc(C(=O)N[C@@H]4CCN(C4)C(=O)\C=C\CN4C[C@H]5OCCO[C@H]5C4)c([nH]c1=O)c23 |r,wU:37.39,42.46,wD:25.26,(-3.94,5.44,;-5.27,4.67,;-6.6,5.44,;-7.94,4.67,;-9.27,5.44,;-10.6,4.67,;-10.6,3.13,;-11.94,2.36,;-13.27,3.13,;-13.27,4.67,;-11.94,5.44,;-7.94,3.13,;-6.6,2.36,;-5.27,3.13,;-3.94,2.36,;-3.94,.82,;-5.27,.05,;-5.27,-1.49,;-3.94,-2.26,;-2.6,-1.49,;-1.14,-1.97,;-.23,-.72,;1.31,-.75,;2.1,.57,;2.05,-2.09,;3.59,-2.09,;4.5,-.85,;5.96,-1.32,;5.96,-2.86,;4.5,-3.34,;7.05,-3.95,;6.65,-5.44,;8.54,-3.55,;8.94,-2.07,;10.43,-1.67,;10.82,-.18,;9.86,1.02,;10.69,2.31,;10.3,3.79,;11.38,4.88,;12.87,4.49,;13.27,3,;12.18,1.91,;12.26,.37,;-1.27,.82,;-1.27,2.36,;-2.6,3.13,;-2.6,4.67,;-2.6,.05,)|
Structure:
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