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Target
Tyrosine-protein kinase BTK
Ligand
BDBM467821
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:
BDBM467821
Synonyms:
N-((3R,5S)-1-Acryloyl-5-methoxypiperidin-3-yl)-5-(*S)-(2-methyl- 4-phenoxyphenyl)-4-oxo-4,5-dihydro-3H-1-thia-3,5,8- triazaacenaphthylene-2-carboxamide; | US10800792, Example 482
Type:
Small organic molecule
Emp. Form.:
C31H29N5O5S
Mol. Mass.:
583.657
SMILES:
CO[C@H]1C[C@H](CN(C1)C(=O)C=C)NC(=O)c1sc2nccc3n(-c4ccc(Oc5ccccc5)cc4C)c(=O)[nH]c1c23 |r,wD:4.12,2.1,(8.04,3.65,;8.81,2.32,;8.04,.98,;6.5,.98,;5.73,-.35,;6.5,-1.68,;8.04,-1.68,;8.81,-.35,;8.81,-3.02,;8.04,-4.35,;10.35,-3.02,;11.12,-1.68,;4.19,-.35,;3.42,-1.68,;4.19,-3.02,;1.88,-1.68,;1.04,-2.98,;-.45,-2.58,;-1.78,-3.35,;-3.12,-2.58,;-3.12,-1.04,;-1.78,-.27,;-1.78,1.27,;-3.12,2.04,;-4.45,1.27,;-5.78,2.04,;-5.78,3.58,;-7.12,4.35,;-8.45,3.58,;-9.78,4.35,;-11.12,3.58,;-11.12,2.04,;-9.78,1.27,;-8.45,2.04,;-4.45,4.35,;-3.12,3.58,;-1.78,4.35,;-.45,2.04,;-.45,3.58,;.89,1.27,;.89,-.27,;-.45,-1.04,)|
Structure:
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