3OT3

X-ray crystal structure of compound 22k bound to human Chk1 kinase domain

Summary for 3OT3

• Entry DOI: 10.2210/pdb3ot3/pdb
• Related: 3OT8
• Descriptor: Serine/threonine-protein kinase Chk1, 5-[(1R,3S)-3-aminocyclohexyl]-6-bromo-3-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine (3 entities in total)
• Functional Keywords: kinase, phosphatase, transferase-transferase inhibitor complex, transferase/transferase inhibitor
• Biological source: Homo sapiens (human)
• Cellular location: Nucleus: O14757
• Total number of polymer chains: 1
• Total formula weight: 31845.51

Authors

Fischmann, T.O. (deposition date: 2010-09-10, release date: 2010-11-10, Last modification date: 2023-09-06)

Primary citation

Labroli, M.,Paruch, K.,Dwyer, M.P.,Alvarez, C.,Keertikar, K.,Poker, C.,Rossman, R.,Duca, J.S.,Fischmann, T.O.,Madison, V.,Parry, D.,Davis, N.,Seghezzi, W.,Wiswell, D.,Guzi, T.J.
Discovery of pyrazolo[1,5-a]pyrimidine-based CHK1 inhibitors: A template-based approach-Part 2.
Bioorg.Med.Chem.Lett., 21:471-474, 2011

PubMed Abstract: Previous efforts by our group have established pyrazolo[1,5-a]pyrimidine as a viable core for the development of potent and selective CDK inhibitors. As part of an effort to utilize the pyrazolo[1,5-a]pyrimidine core as a template for the design and synthesis of potent and selective kinase inhibitors, we focused on a key regulator in the cell cycle progression, CHK1. Continued SAR development of the pyrazolo[1,5-a]pyrimidine core at the C5 and C6 positions, in conjunction with previously disclosed SAR at the C3 and C7 positions, led to the discovery of potent and selective CHK1 inhibitors.

PubMed: 21094607
DOI: 10.1016/j.bmcl.2010.10.114

Experimental method

X-RAY DIFFRACTION (1.44 Å)