Reaction Details | |||
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Target | Tyrosine-protein kinase BTK | ||
Ligand | BDBM467857 | ||
Substrate/Competitor | n/a | ||
Meas. Tech. | ChEMBL_2110232 (CHEMBL4818907) | ||
Ki | 217±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 Lett12:782-790 (2021) [PubMed] Article | ||
More Info.: | Get all data from this article, Assay Method | ||
Tyrosine-protein kinase BTK | |||
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: |
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BDBM467857 | |||
n/a | |||
Name | BDBM467857 | ||
Synonyms: | (S)-N-(1-Acryloylpyrrolidin-3-yl)-5-(*S)-(2-methyl-4- phenoxyphenyl)-4-oxo-4,5-dihydro-3H-1-thia-3,5,8- triazaacenaphthylene-2-carboxamide; | US10800792, Example 518 | US10822348, Example 864 | ||
Type | Small organic molecule | ||
Emp. Form. | C29H25N5O4S | ||
Mol. Mass. | 539.605 | ||
SMILES | Cc1cc(Oc2ccccc2)ccc1-n1c2ccnc3sc(C(=O)N[C@H]4CCN(C4)C(=O)C=C)c([nH]c1=O)c23 |r,wU:25.26,(-2.22,5.29,;-3.55,4.52,;-4.89,5.29,;-6.22,4.52,;-7.56,5.29,;-8.89,4.52,;-10.22,5.29,;-11.56,4.52,;-11.56,2.98,;-10.22,2.21,;-8.89,2.98,;-6.22,2.98,;-4.89,2.21,;-3.55,2.98,;-2.22,2.21,;-2.22,.67,;-3.55,-.1,;-3.55,-1.64,;-2.22,-2.41,;-.89,-1.64,;.6,-2.04,;1.44,-.74,;2.98,-.74,;3.75,.59,;3.75,-2.08,;5.29,-2.08,;6.19,-.83,;7.66,-1.31,;7.66,-2.85,;6.19,-3.32,;8.9,-3.75,;8.9,-5.29,;10.31,-3.13,;11.56,-4.03,;.45,.67,;.45,2.21,;-.89,2.98,;-.89,4.52,;-.89,-.1,)| | ||
Structure |