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Target
Tyrosine-protein kinase BTK
Ligand
BDBM468113
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:
BDBM468113
Synonyms:
(R)-N-(1-Acryloylpiperidin-3-yl)-5-(2-methyl-4-(pyridin-2- yloxy)phenyl)-4-oxo-4,5-dihydro-3H-1-thia-3,5,8- triazaacenaphthylene-2-carboxamide; | US10800792, Example 778 | US10822348, Example 32
Type:
Small organic molecule
Emp. Form.:
C29H26N6O4S
Mol. Mass.:
554.62
SMILES:
Cc1cc(Oc2ccccn2)ccc1-n1c2ccnc3sc(C(=O)N[C@@H]4CCCN(C4)C(=O)C=C)c([nH]c1=O)c23 |r,wU:25.26,(-1.67,4.35,;-3,3.58,;-4.34,4.35,;-5.67,3.58,;-7,4.35,;-8.34,3.58,;-8.34,2.04,;-9.67,1.27,;-11.01,2.04,;-11.01,3.58,;-9.67,4.35,;-5.67,2.04,;-4.34,1.27,;-3,2.04,;-1.67,1.27,;-1.67,-.27,;-3,-1.04,;-3,-2.58,;-1.67,-3.35,;-.34,-2.58,;1.04,-3.18,;1.77,-1.68,;3.31,-1.69,;4.08,-.35,;4.08,-3.02,;5.62,-3.02,;6.39,-4.35,;7.93,-4.35,;8.7,-3.02,;7.93,-1.69,;6.39,-1.69,;8.7,-.35,;7.93,.98,;10.24,-.35,;11.01,.98,;1,-.27,;1,1.27,;-.34,2.04,;-.34,3.58,;-.34,-1.04,)|
Structure:
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