2YDI

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

2YDI の概要

関連するPDBエントリー2XF0 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
分子名称SERINE/THREONINE-PROTEIN KINASE CHK1, SULFATE ION, 5-[4-(2-DIMETHYLAMINOETHYLOXY)PHENYL]-2-UREIDO-THIOPHENE-3-CARBOXAMIDE, ... (4 entities in total)
機能のキーワードtransferase, chk
由来する生物種HOMO SAPIENS (HUMAN)
ポリマー鎖数1
分子量合計33487.47
構造登録者
Read, J.A.,Breed, J.,Haye, H.,McCall, E.,Rowsell, S.,Vallentine, A.,White, A. (登録日: 2011-03-21, 公開日: 2012-04-04, 最終更新日: 2019-04-03)
主引用文献
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 (主引用文献が同じPDBエントリー)
DOI: 10.1021/JM300025R
MImport into Mendeley
実験手法
X-RAY DIFFRACTION (1.6 Å)
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構造検証レポート

ClashscoreRamachandran outliersSidechain outliersRSRZ outliers20 0.9% 10.0%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution
検証レポート(詳細版)をダウンロード