5J87

Discovery of N-(3-(5-((3-acrylamido-4-(morpholine-4-carbonyl)phenyl)amino)-1-methyl-6-oxo-1,6-dihydropyridin-3-yl)-2-methylphenyl)-4-(tert-butyl)benzamide (CHMFL-BTK-01) as a Highly Selective Irreversible BTK Kinase Inhibitor

Summary for 5J87

• Entry DOI: 10.2210/pdb5j87/pdb
• Descriptor: Tyrosine-protein kinase BTK, N-[3-(5-{[3-(acryloylamino)-4-(morpholine-4-carbonyl)phenyl]amino}-1-methyl-6-oxo-1,6-dihydropyridin-3-yl)-2-methylphenyl]-4-tert-butylbenzamide (3 entities in total)
• Functional Keywords: btk, transferase-transferase inhibitor complex, transferase/transferase inhibitor
• Biological source: Homo sapiens (Human)
• Cellular location: Cytoplasm: Q06187
• Total number of polymer chains: 4
• Total formula weight: 130061.39

Authors

Yun, C.H.,Zhang, S. (deposition date: 2016-04-07, release date: 2017-04-19, Last modification date: 2017-10-04)

• Primary citation: Liang, Q.,Chen, Y.,Yu, K.,Chen, C.,Zhang, S.,Wang, A.,Wang, W.,Wu, H.,Liu, X.,Wang, B.,Wang, L.,Hu, Z.,Wang, W.,Ren, T.,Zhang, S.,Liu, Q.,Yun, C.H.,Liu, J.; Discovery of N-(3-(5-((3-acrylamido-4-(morpholine-4-carbonyl)phenyl)amino)-1-methyl-6-oxo-1,6-dihydropyridin-3-yl)-2-methylphenyl)-4-(tert-butyl)benzamide (CHMFL-BTK-01) as a highly selective irreversible Bruton's tyrosine kinase (BTK) inhibitor.; Eur J Med Chem, 131:107-125, 2017; PubMed: 28315597; DOI: 10.1016/j.ejmech.2017.03.001

Experimental method

X-RAY DIFFRACTION (1.59 Å)