Reaction Details Report a problem with these data
Target
Tyrosine-protein kinase BTK [386-659]
Ligand
BDBM467379
Substrate
n/a
Meas. Tech.
Kinase Lanthascreen Binding Assay
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 methods of their use US Patent  US10822348 Publication Date 11/3/2020 
Target
Name:
Tyrosine-protein kinase BTK [386-659]
Synonyms:
AGMX1 | ATK | BPK | BTK | BTK_HUMAN | Tyrosine-protein kinase BTK (386-659)
Type:
Enzyme Catalytic Domain
Mol. Mass.:
31815.18
Organism:
Homo sapiens (Human)
Description:
aa 386-659
Residue:
274
Sequence:
STAGLGYGSWEIDPKDLTFLKELGTGQFGVVKYGKWRGQYDVAIKMIKEGSMSEDEFIEEAKVMMNLSHEKLVQLYGVCTKQRPIFIITEYMANGCLLNYLREMRHRFQTQQLLEMCKDVCEAMEYLESKQFLHRDLAARNCLVNDQGVVKVSDFGLSRYVLDDEYTSSVGSKFPVRWSPPEVLMYSKFSSKSDIWAFGVLMWEIYSLGKMPYERFTNSETAEHIAQGLRLYRPHLASEKVYTIMYSCWHEKADERPTFKILLSNILDVMDEES
  
Inhibitor
Name:
BDBM467379
Synonyms:
(R,E)-N-(1-(4-Hydroxybut-2-enoyl)pyrrolidin-3-yl)-5-(2-methyl-4- phenoxyphenyl)-4-oxo-4,5-dihydro-3H-1-thia-3,5,8- triazaacenaphthylene-2-carboxamide; | US10800792, Example 30 | US10822348, 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,(-3.49,3.85,;-4.83,3.08,;-6.16,3.85,;-7.5,3.08,;-8.83,3.85,;-10.16,3.08,;-11.5,3.85,;-12.83,3.08,;-12.83,1.54,;-11.5,.77,;-10.16,1.54,;-7.5,1.54,;-6.16,.77,;-4.83,1.54,;-3.49,.77,;-3.49,-.77,;-4.83,-1.54,;-4.83,-3.08,;-3.49,-3.85,;-2.16,-3.08,;-.83,-3.85,;-.06,-2.1,;1.48,-2.1,;2.25,-3.44,;2.25,-.77,;3.79,-.77,;4.7,-2.02,;6.16,-1.54,;6.16,,;4.7,.48,;7.5,.77,;7.5,2.31,;8.83,,;10.16,.77,;11.5,,;12.83,.77,;-.83,-.77,;-.83,.77,;-2.16,1.54,;-2.16,3.08,;-2.16,-1.54,)|
Structure:
Search PDB for entries with ligand similarity: