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Target
Tyrosine-protein kinase BTK
Ligand
BDBM467831
Substrate
n/a
Meas. Tech.
TBD
IC50
10.0±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 method of their use US Patent  US10800792 Publication Date 10/13/2020 
Target
Name:
Tyrosine-protein kinase BTK
Synonyms:
AGMX1 | ATK | Agammaglobulinaemia tyrosine kinase | Agammaglobulinemia tyrosine kinase | B cell progenitor kinase | B-cell progenitor kinase | BPK | BTK | BTK_HUMAN | Bruton tyrosine kinase | Tyrosine Kinase BTK | Tyrosine-protein kinase (BTK) | Tyrosine-protein kinase BTK (BTK)
Type:
Enzyme
Mol. Mass.:
76289.95
Organism:
Homo sapiens (Human)
Description:
Q06187
Residue:
659
Sequence:
MAAVILESIFLKRSQQKKKTSPLNFKKRLFLLTVHKLSYYEYDFERGRRGSKKGSIDVEKITCVETVVPEKNPPPERQIPRRGEESSEMEQISIIERFPYPFQVVYDEGPLYVFSPTEELRKRWIHQLKNVIRYNSDLVQKYHPCFWIDGQYLCCSQTAKNAMGCQILENRNGSLKPGSSHRKTKKPLPPTPEEDQILKKPLPPEPAAAPVSTSELKKVVALYDYMPMNANDLQLRKGDEYFILEESNLPWWRARDKNGQEGYIPSNYVTEAEDSIEMYEWYSKHMTRSQAEQLLKQEGKEGGFIVRDSSKAGKYTVSVFAKSTGDPQGVIRHYVVCSTPQSQYYLAEKHLFSTIPELINYHQHNSAGLISRLKYPVSQQNKNAPSTAGLGYGSWEIDPKDLTFLKELGTGQFGVVKYGKWRGQYDVAIKMIKEGSMSEDEFIEEAKVMMNLSHEKLVQLYGVCTKQRPIFIITEYMANGCLLNYLREMRHRFQTQQLLEMCKDVCEAMEYLESKQFLHRDLAARNCLVNDQGVVKVSDFGLSRYVLDDEYTSSVGSKFPVRWSPPEVLMYSKFSSKSDIWAFGVLMWEIYSLGKMPYERFTNSETAEHIAQGLRLYRPHLASEKVYTIMYSCWHEKADERPTFKILLSNILDVMDEES
  
Inhibitor
Name:
BDBM467831
Synonyms:
(R,E)-5-(*S)-(2-Methyl-4-phenoxyphenyl)-N-(1-(4- (methylamino)but-2-enoyl)pyrrolidin-3-yl)-4-oxo-4,5-dihydro-3H-1- thia-3,5,8-triazaacenaphthylene-2-carboxamide; | US10800792, Example 492
Type:
Small organic molecule
Emp. Form.:
C31H30N6O4S
Mol. Mass.:
582.673
SMILES:
CNC\C=C\C(=O)N1CC[C@H](C1)NC(=O)c1sc2nccc3n(-c4ccc(Oc5ccccc5)cc4C)c(=O)[nH]c1c23 |r,wD:10.12,(12.28,1.7,;10.94,.93,;10.94,-.61,;9.61,-1.38,;9.61,-2.92,;8.27,-3.69,;8.27,-5.23,;6.94,-2.92,;6.94,-1.38,;5.48,-.9,;4.57,-2.15,;5.48,-3.39,;3.03,-2.15,;2.26,-.81,;3.03,.52,;.72,-.81,;-.12,-2.1,;-1.61,-1.7,;-2.94,-2.47,;-4.27,-1.7,;-4.27,-.16,;-2.94,.61,;-2.94,2.15,;-4.27,2.92,;-5.61,2.15,;-6.94,2.92,;-6.94,4.46,;-8.27,5.23,;-9.61,4.46,;-10.94,5.23,;-12.28,4.46,;-12.28,2.92,;-10.94,2.15,;-9.61,2.92,;-5.61,5.23,;-4.27,4.46,;-2.94,5.23,;-1.61,2.92,;-1.61,4.46,;-.27,2.15,;-.27,.61,;-1.61,-.16,)|
Structure:
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