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Target
Tyrosine-protein kinase BTK
Ligand
BDBM467861
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:
BDBM467861
Synonyms:
(R,E)-N-(1-(4-Hydroxybut-2-enoyl)pyrrolidin-3-yl)-5-(*S)-(2- methyl-4-phenoxyphenyl)-4-oxo-4,5-dihydro-3H-1-thia-3,5,8- triazaacenaphthylene-2-carboxamide; | US10800792, Example 522
Type:
Small organic molecule
Emp. Form.:
C30H27N5O5S
Mol. Mass.:
569.631
SMILES:
Cc1cc(Oc2ccccc2)ccc1-n1c2ccnc3sc(C(=O)N[C@@H]4CCN(C4)C(=O)\C=C\CO)c([nH]c1=O)c23 |r,wU:25.26,(-3.61,4.31,;-4.94,3.54,;-6.27,4.31,;-7.61,3.54,;-8.94,4.31,;-10.27,3.54,;-11.61,4.31,;-12.94,3.54,;-12.94,2,;-11.61,1.23,;-10.27,2,;-7.61,2,;-6.27,1.23,;-4.94,2,;-3.61,1.23,;-3.61,-.31,;-4.94,-1.08,;-4.94,-2.62,;-3.61,-3.39,;-2.27,-2.62,;-.79,-3.02,;.05,-1.73,;1.59,-1.73,;2.36,-.4,;2.36,-3.06,;3.9,-3.06,;4.81,-4.31,;6.27,-3.83,;6.27,-2.29,;4.81,-1.82,;7.61,-1.52,;7.61,.02,;8.94,-2.29,;10.27,-1.52,;11.61,-2.29,;12.94,-1.52,;-.94,-.31,;-.94,1.23,;-2.27,2,;-2.27,3.54,;-2.27,-1.08,)|
Structure:
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