Reaction Details Report a problem with these data
Target
Tyrosine-protein kinase BTK
Ligand
BDBM291406
Substrate
n/a
Meas. Tech.
BTK IC50 Enzyme Assay
IC50
<100±n/a nM
Citation
 Hodous, BL; Liu-Bujalski, L; Jones, R; Bankston, D; Johnson, TL; Mochalkin, I; Nguyen, N; Qiu, H; Goutopoulos, A; Brugger, N Compositions and methods for the production of pyrimidine and pyridine compounds with BTK inhibitory activity US Patent  US10413562 Publication Date 9/17/2019 
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:
BDBM291406
Synonyms:
N-(1,3-trans-3-((6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl)amino)cyclobutyl)acrylamide | US10413562, Compound A117 | US9580449, Example A117
Type:
Small organic molecule
Emp. Form.:
C23H23N5O2
Mol. Mass.:
401.461
SMILES:
Nc1ncnc(N[C@H]2C[C@@H](C2)NC(=O)C=C)c1-c1ccc(Oc2ccccc2)cc1 |r,wU:9.11,wD:7.6,(-3.51,-1.9,;-3.11,-.41,;-4.2,.67,;-3.8,2.16,;-2.31,2.56,;-1.22,1.47,;.26,1.87,;.66,3.36,;1.99,4.13,;1.22,5.46,;-.11,4.69,;1.62,6.95,;3.11,7.35,;3.51,8.83,;4.2,6.26,;3.8,4.77,;-1.62,-.02,;-.53,-1.11,;-.93,-2.59,;.16,-3.68,;1.64,-3.28,;2.73,-4.37,;2.33,-5.86,;.85,-6.26,;.45,-7.75,;1.54,-8.83,;3.02,-8.44,;3.42,-6.95,;2.04,-1.8,;.95,-.71,)|
Structure:
Search PDB for entries with ligand similarity: