2YDI

Discovery of Checkpoint Kinase Inhibitor AZD7762 by Structure Based Design and Optimization of Thiophene Carboxamide Ureas

Summary for 2YDI

Related2XF0 2BRB 2X8D 2WMR 2CGV 2BRN 2AYP 2WMX 2CGU 1NVS 2BRM 1NVQ 2WMT 2CGX 2BRO 2C3J 2WMW 2WMU 2X8E 2BRH 2C3K 1NVR 2WMQ 1ZLT 2CGW 2XEZ 1ZYS 2BR1 1IA8 2BRG 2WMS 2WMV 2X8I 2C3L 2XEY 2YDK 2YDJ
DescriptorSERINE/THREONINE-PROTEIN KINASE CHK1, SULFATE ION, 5-[4-(2-DIMETHYLAMINOETHYLOXY)PHENYL]-2-UREIDO-THIOPHENE-3-CARBOXAMIDE, ... (4 entities in total)
Functional Keywordstransferase, chk
Biological sourceHOMO SAPIENS (HUMAN)
Total number of polymer chains1
Total molecular weight33487.47
Authors
Read, J.A.,Breed, J.,Haye, H.,McCall, E.,Rowsell, S.,Vallentine, A.,White, A. (deposition date: 2011-03-21, release date: 2012-04-04, Last modification date: 2019-04-03)
Primary citation
Oza, V.,Ashwell, S.,Almeida, L.,Brassil, P.,Breed, J.,Deng, C.,Gero, T.,Grondine, M.,Horn, C.,Ioannidis, S.,Liu, D.,Lyne, P.,Newcombe, N.,Pass, M.,Read, J.A.,Ready, S.,Rowsell, S.,Su, M.,Toader, D.,Vasbinder, M.,Yu, D.,Yu, Y.,Xue, Y.,Zabludoff, S.,Janetka, J.
Discovery of Checkpoint Kinase Inhibitor (S)-5-(3-Fluorophenyl)-N-(Piperidin-3-Yl)-3-Ureidothiophene-2-Carboxamide (Azd7762) by Structure-Based Design and Optimization of Thiophenecarboxamide Ureas.
J.Med.Chem., 55:5130-, 2012
PubMed: 22551018 (PDB entries with the same primary citation)
DOI: 10.1021/JM300025R
MImport into Mendeley
Experimental method
X-RAY DIFFRACTION (1.6 Å)
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Structure validation

ClashscoreRamachandran outliersSidechain outliersRSRZ outliers20 0.9% 10.0%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution
Download full validation report