2X8I

Discovery of a Novel Class of triazolones as Checkpoint Kinase Inhibitors - Hit to Lead Exploration

Summary for 2X8I

• Entry DOI: 10.2210/pdb2x8i/pdb
• Related: 1IA8 1NVQ 1NVR 1NVS 1ZLT 1ZYS 2AYP 2BR1 2BRB 2BRG 2BRH 2BRM 2BRN 2BRO 2C3J 2C3K 2C3L 2CGU 2CGV 2CGW 2CGX 2WMQ 2WMR 2WMS 2WMT 2WMU 2WMV 2WMW 2WMX 2X8D 2X8E
• Descriptor: SERINE/THREONINE-PROTEIN KINASE CHK1, 7-(3-hydroxyphenyl)-5-methyl[1,2,4]triazolo[4,3-a]quinolin-1(2H)-one, SULFATE ION, ... (5 entities in total)
• Functional Keywords: nucleotide-binding, cytoskeleton, phosphoprotein, isopeptide bond, cell cycle, transferase, dna damage, dna repair
• Biological source: HOMO SAPIENS (HUMAN)
• Total number of polymer chains: 1
• Total formula weight: 33618.51

Authors

Read, J.A.,Breed, J.,Haye, H.,McCall, E.,Otterbein, L.,Vallentine, A.,White, A. (deposition date: 2010-03-09, release date: 2010-08-11, Last modification date: 2023-12-20)

Primary citation

Oza, V.,Ashwell, S.,Brassil, P.,Breed, J.,Deng, C.,Ezhuthachan, J.,Haye, H.,Horn, C.,Janetka, J.,Lyne, P.,Newcombe, N.,Otterbien, L.,Pass, M.,Read, J.A.,Roswell, S.,Su, M.,Toader, D.,Yu, D.,Yu, Y.,Valentine, A.,Webborn, P.,White, A.,Zabludoff, S.,Zheng, X.
Discovery of a Novel Class of Triazolones as Checkpoint Kinase Inhibitors-Hit to Lead Exploration.
Bioorg.Med.Chem., 20:5133-, 2010

PubMed Abstract: Checkpoint Kinase-1 (Chk1, CHK1, CHEK1) is a Ser/Thr protein kinase that mediates cellular responses to DNA-damage. A novel class of Chk1 inhibitors, triazoloquinolones/triazolones (TZ's) was identified by high throughput screening. The optimization of these hits to provide a lead series is described.

PubMed: 20673630
DOI: 10.1016/J.BMCL.2010.07.015

Experimental method

X-RAY DIFFRACTION (1.92 Å)