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Target
Tyrosine-protein kinase BTK
Ligand
BDBM467351
Substrate
n/a
Meas. Tech.
TBD
IC50
6.31±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:
BDBM467351
Synonyms:
N-((3R,5S)-1-Acryloyl-5-hydroxypiperidin-3-yl)-5-(*S)-(2-methyl-4- phenoxyphenyl)-4-oxo-4,5-dihydro-3H-1-thia-3,5,8- triazaacenaphthylene-2-carboxamide; | US10800792, Example 2 | US10822348, Example 6
Type:
Small organic molecule
Emp. Form.:
C30H27N5O5S
Mol. Mass.:
569.631
SMILES:
Cc1cc(Oc2ccccc2)ccc1-n1c2ccnc3sc(C(=O)N[C@@H]4C[C@@H](O)CN(C4)C(=O)C=C)c([nH]c1=O)c23 |r,wU:27.29,wD:25.26,(-1.73,4.27,;-3.06,3.5,;-4.4,4.27,;-5.73,3.5,;-7.06,4.27,;-8.4,3.5,;-8.4,1.96,;-9.73,1.19,;-11.07,1.96,;-11.07,3.5,;-9.73,4.27,;-5.73,1.96,;-4.4,1.19,;-3.06,1.96,;-1.73,1.19,;-1.73,-.35,;-3.06,-1.12,;-3.06,-2.66,;-1.73,-3.43,;-.4,-2.66,;1.09,-3.06,;1.92,-1.6,;3.4,-1.6,;4.17,-2.94,;4.17,-.27,;5.67,-.27,;6.44,1.06,;7.98,1.06,;8.76,2.4,;8.76,-.27,;7.98,-1.6,;6.44,-1.6,;8.76,-2.94,;7.98,-4.27,;10.3,-2.94,;11.07,-1.6,;.94,-.35,;.94,1.19,;-.4,1.96,;-.4,3.5,;-.4,-1.12,)|
Structure:
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