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Target
Tyrosine-protein kinase BTK
Ligand
BDBM50569791
Substrate
n/a
Meas. Tech.
ChEMBL_2110232 (CHEMBL4818907)
Ki
12±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:
BDBM50569791
Synonyms:
CHEMBL4846828
Type:
Small organic molecule
Emp. Form.:
C31H28N4O4S
Mol. Mass.:
552.643
SMILES:
Cc1cc(Oc2ccccc2)ccc1-n1c2ccnc3sc(C(=O)N[C@@H]4CC[C@@H](CC(=O)C=C)C4)c([nH]c1=O)c23 |r,wU:28.30,wD:25.26,(55.67,-29.88,;55.67,-28.34,;54.33,-27.57,;54.33,-26.03,;53,-25.26,;53,-23.72,;54.34,-22.95,;54.34,-21.41,;53,-20.64,;51.67,-21.42,;51.67,-22.95,;55.66,-25.25,;57,-26.02,;57,-27.57,;58.33,-28.34,;58.34,-29.88,;57.02,-30.64,;57.01,-32.16,;58.34,-32.93,;59.66,-32.16,;61.52,-32.32,;62.15,-30.91,;63.65,-30.59,;64.68,-31.74,;64.13,-29.13,;65.64,-28.81,;66.26,-27.4,;67.79,-27.56,;68.11,-29.07,;69.52,-29.7,;70.76,-28.79,;70.61,-27.26,;72.17,-29.42,;73.42,-28.52,;66.78,-29.84,;61,-29.88,;61,-28.34,;59.66,-27.56,;59.66,-26.02,;59.67,-30.65,)|
Structure:
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