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Target
Tyrosine-protein kinase BTK
Ligand
BDBM468160
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:
BDBM468160
Synonyms:
(R,E)-N-(1-(2-Cyano-3-cyclopropylacryloyl)piperidin-3-yl)-5-(2- methyl-4-((4-(trifluoromethyl)pyridin-2-yl)carbamoyl)phenyl)-4-oxo- 4,5-dihydro-3H-1-thia-3,5,8-triazaacenaphthylene-2-carboxamide; | US10800792, Example 835 | US10822348, Example 835
Type:
Small organic molecule
Emp. Form.:
C35H29F3N8O4S
Mol. Mass.:
714.716
SMILES:
Cc1cc(ccc1-n1c2ccnc3sc(C(=O)N[C@@H]4CCCN(C4)C(=O)C(=C\C4CC4)\C#N)c([nH]c1=O)c23)C(=O)Nc1cc(ccn1)C(F)(F)F |r,wD:18.18,(-4.33,-1.22,;-3.96,.27,;-5.06,1.34,;-4.69,2.84,;-3.21,3.26,;-2.1,2.19,;-2.48,.7,;-1.37,-.38,;-1.88,-2.14,;-3.21,-2.91,;-3.21,-4.45,;-1.88,-5.22,;-.54,-4.45,;.92,-4.93,;1.83,-3.68,;3.37,-3.68,;4.14,-5.02,;4.14,-2.35,;5.68,-2.35,;6.45,-1.01,;7.99,-1.01,;8.76,-2.35,;7.99,-3.68,;6.45,-3.68,;8.76,-5.02,;7.99,-6.35,;10.3,-5.02,;11.07,-6.35,;12.61,-6.35,;13.94,-7.12,;13.94,-5.58,;11.07,-3.68,;11.84,-2.35,;.92,-2.44,;1.24,-.93,;.1,.1,;.42,1.61,;-.54,-2.91,;-5.8,3.91,;-5.42,5.4,;-7.28,3.48,;-8.38,4.55,;-9.86,4.13,;-10.97,5.2,;-10.6,6.7,;-9.12,7.12,;-8.01,6.05,;-12.45,4.78,;-13.94,4.38,;-12.85,6.27,;-12.05,3.29,)|
Structure:
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