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7N5Y

Fragment-Based Drug Design of a Novel, Covalent Bruton's Tyrosine Kinase Inhibitor

Summary for 7N5Y
Entry DOI10.2210/pdb7n5y/pdb
DescriptorTyrosine-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 Keywordscytoplasmic tyrosine kinase, transcriptional regulation, nuclear factor-kappab, transferase, transferase-transferase inhibitor complex, transferase/transferase inhibitor
Biological sourceHomo sapiens (Human)
Total number of polymer chains1
Total formula weight33191.10
Authors
Dougan, D.R.,Lawson, J.D. (deposition date: 2021-06-07, release date: 2021-09-08, Last modification date: 2023-10-18)
Primary citationSabat, 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: 34448571
DOI: 10.1021/acs.jmedchem.1c01026
PDB entries with the same primary citation
Experimental method
X-RAY DIFFRACTION (1.85 Å)
Structure validation

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