7N5Y
Fragment-Based Drug Design of a Novel, Covalent Bruton's Tyrosine Kinase Inhibitor
Summary for 7N5Y
Entry DOI | 10.2210/pdb7n5y/pdb |
Descriptor | Tyrosine-protein kinase BTK, IMIDAZOLE, 5-(1-{[(3S)-1-propanoylpyrrolidin-3-yl]oxy}isoquinolin-3-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one, ... (5 entities in total) |
Functional Keywords | cytoplasmic tyrosine kinase, transcriptional regulation, nuclear factor-kappab, transferase, transferase-transferase inhibitor complex, transferase/transferase inhibitor |
Biological source | Homo sapiens (Human) |
Total number of polymer chains | 1 |
Total formula weight | 33191.10 |
Authors | Dougan, D.R.,Lawson, J.D. (deposition date: 2021-06-07, release date: 2021-09-08, Last modification date: 2023-10-18) |
Primary citation | Sabat, M.,Dougan, D.R.,Knight, B.,Lawson, J.D.,Scorah, N.,Smith, C.R.,Taylor, E.R.,Vu, P.,Wyrick, C.,Wang, H.,Balakrishna, D.,Hixon, M.,Madakamutil, L.,McConn, D. Discovery of the Bruton's Tyrosine Kinase Inhibitor Clinical Candidate TAK-020 ( S )-5-(1-((1-Acryloylpyrrolidin-3-yl)oxy)isoquinolin-3-yl)-2,4-dihydro-3 H -1,2,4-triazol-3-one, by Fragment-Based Drug Design. J.Med.Chem., 64:12893-12902, 2021 Cited by PubMed: 34448571DOI: 10.1021/acs.jmedchem.1c01026 PDB entries with the same primary citation |
Experimental method | X-RAY DIFFRACTION (1.85 Å) |
Structure validation
Download full validation report