Reaction Details Report a problem with these data
Target
Tyrosine-protein kinase BTK
Ligand
BDBM467564
Substrate
n/a
Meas. Tech.
ChEMBL_2110232 (CHEMBL4818907)
Ki
1580±n/a nM
Citation
 Tichenor, MS; Wiener, JJM; Rao, NL; Pooley Deckhut, C; Barbay, JK; Kreutter, KD; Bacani, GM; Wei, J; Chang, L; Murrey, HE; Wang, W; Ahn, K; Huber, M; Rex, E; Coe, KJ; Wu, J; Seierstad, M; Bembenek, SD; Leonard, KA; Lebsack, AD; Venable, JD; Edwards, JP Discovery of a Potent and Selective Covalent Inhibitor of Bruton's Tyrosine Kinase with Oral Anti-Inflammatory Activity. ACS Med Chem Lett 12:782-790 (2021) [PubMed]  Article 
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:
Human
Description:
Q06187
Residue:
659
Sequence:
MAAVILESIFLKRSQQKKKTSPLNFKKRLFLLTVHKLSYYEYDFERGRRGSKKGSIDVEKITCVETVVPEKNPPPERQIPRRGEESSEMEQISIIERFPYPFQVVYDEGPLYVFSPTEELRKRWIHQLKNVIRYNSDLVQKYHPCFWIDGQYLCCSQTAKNAMGCQILENRNGSLKPGSSHRKTKKPLPPTPEEDQILKKPLPPEPAAAPVSTSELKKVVALYDYMPMNANDLQLRKGDEYFILEESNLPWWRARDKNGQEGYIPSNYVTEAEDSIEMYEWYSKHMTRSQAEQLLKQEGKEGGFIVRDSSKAGKYTVSVFAKSTGDPQGVIRHYVVCSTPQSQYYLAEKHLFSTIPELINYHQHNSAGLISRLKYPVSQQNKNAPSTAGLGYGSWEIDPKDLTFLKELGTGQFGVVKYGKWRGQYDVAIKMIKEGSMSEDEFIEEAKVMMNLSHEKLVQLYGVCTKQRPIFIITEYMANGCLLNYLREMRHRFQTQQLLEMCKDVCEAMEYLESKQFLHRDLAARNCLVNDQGVVKVSDFGLSRYVLDDEYTSSVGSKFPVRWSPPEVLMYSKFSSKSDIWAFGVLMWEIYSLGKMPYERFTNSETAEHIAQGLRLYRPHLASEKVYTIMYSCWHEKADERPTFKILLSNILDVMDEES
  
Inhibitor
Name:
BDBM467564
Synonyms:
(R)-N-(1-Acryloylpiperidin-3-yl)-4-oxo-5-(o-tolyl)-4,5-dihydro-3H- 1-thia-3,5,8-triazaacenaphthylene-2-carboxamide; | US10800792, Example 216 | US10822348, Example 216
Type:
Small organic molecule
Emp. Form.:
C24H23N5O3S
Mol. Mass.:
461.536
SMILES:
Cc1ccccc1-n1c2ccnc3sc(C(=O)N[C@@H]4CCCN(C4)C(=O)C=C)c([nH]c1=O)c23 |r,wU:18.18,(-4.47,3.85,;-5.8,3.08,;-7.14,3.85,;-8.47,3.08,;-8.47,1.54,;-7.14,.77,;-5.8,1.54,;-4.47,.77,;-4.47,-.77,;-5.8,-1.54,;-5.8,-3.08,;-4.47,-3.85,;-3.14,-3.08,;-1.67,-3.56,;-.77,-2.31,;.77,-2.31,;1.54,-3.64,;1.54,-.98,;3.08,-.98,;3.85,-2.31,;5.39,-2.31,;6.16,-.98,;5.39,.36,;3.85,.36,;6.16,1.69,;5.39,3.02,;7.7,1.69,;8.47,.36,;-1.8,-.77,;-1.8,.77,;-3.14,1.54,;-3.14,3.08,;-3.14,-1.54,)|
Structure:
Search PDB for entries with ligand similarity: