Reaction Details Report a problem with these data
Target
Tyrosine-protein kinase BTK
Ligand
BDBM50569790
Substrate
n/a
Meas. Tech.
ChEMBL_2110234 (CHEMBL4818909)
IC50
7.6±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:
ATK | Agammaglobulinemia tyrosine kinase | B-cell progenitor kinase | BTK_MOUSE | Bpk | Bruton tyrosine kinase | Btk | Kinase EMB
Type:
PROTEIN
Mol. Mass.:
76447.19
Organism:
Mus musculus
Description:
ChEMBL_108319
Residue:
659
Sequence:
MAAVILESIFLKRSQQKKKTSPLNFKKRLFLLTVHKLSYYEYDFERGRRGSKKGSIDVEKITCVETVIPEKNPPPERQIPRRGEESSEMEQISIIERFPYPFQVVYDEGPLYVFSPTEELRKRWIHQLKNVIRYNSDLVQKYHPCFWIDGQYLCCSQTAKNAMGCQILENRNGSLKPGSSHRKTKKPLPPTPEEDQILKKPLPPEPTAAPISTTELKKVVALYDYMPMNANDLQLRKGEEYFILEESNLPWWRARDKNGQEGYIPSNYITEAEDSIEMYEWYSKHMTRSQAEQLLKQEGKEGGFIVRDSSKAGKYTVSVFAKSTGEPQGVIRHYVVCSTPQSQYYLAEKHLFSTIPELINYHQHNSAGLISRLKYPVSKQNKNAPSTAGLGYGSWEIDPKDLTFLKELGTGQFGVVKYGKWRGQYDVAIKMIREGSMSEDEFIEEAKVMMNLSHEKLVQLYGVCTKQRPIFIITEYMANGCLLNYLREMRHRFQTQQLLEMCKDVCEAMEYLESKQFLHRDLAARNCLVNDQGVVKVSDFGLSRYVLDDEYTSSVGSKFPVRWSPPEVLMYSKFSSKSDIWAFGVLMWEIYSLGKMPYERFTNSETAEHIAQGLRLYRPHLASERVYTIMYSCWHEKADERPSFKILLSNILDVMDEES
  
Inhibitor
Name:
BDBM50569790
Synonyms:
CHEMBL4852459
Type:
Small organic molecule
Emp. Form.:
C27H23N5O4S
Mol. Mass.:
513.568
SMILES:
Cc1cc(Oc2ccccc2)ccc1-n1c2ccnc3sc(C(=O)NCCNC(=O)C=C)c([nH]c1=O)c23 |(6.38,-11.63,;6.38,-10.09,;5.04,-9.32,;5.05,-7.78,;3.71,-7.01,;3.71,-5.47,;5.05,-4.7,;5.05,-3.16,;3.71,-2.39,;2.38,-3.17,;2.38,-4.71,;6.37,-7.01,;7.71,-7.77,;7.71,-9.32,;9.05,-10.09,;9.05,-11.63,;7.73,-12.39,;7.73,-13.92,;9.06,-14.68,;10.38,-13.91,;12.23,-14.07,;12.86,-12.67,;14.36,-12.35,;15.39,-13.49,;14.84,-10.88,;16.35,-10.57,;16.83,-9.1,;18.33,-8.78,;18.81,-7.32,;17.78,-6.17,;20.32,-7,;20.79,-5.54,;11.71,-11.63,;11.71,-10.09,;10.37,-9.31,;10.37,-7.77,;10.38,-12.4,)|
Structure:
Search PDB for entries with ligand similarity: