6M95

Structure-based Design, Synthesis, and Biological Evaluation of Imidazo[4,5-b]pyridine-2-one based p38 MAP Kinase Inhibitors by scaffold hopping: compound 1

6M95 の概要

分子名称Mitogen-activated protein kinase 14, (4-benzylpiperidin-1-yl)[2-methoxy-4-(methylsulfanyl)phenyl]methanone (3 entities in total)
機能のキーワードp38 map kinase inhibitors, sbdd, transferase
由来する生物種Homo sapiens (Human)
ポリマー鎖数1
分子量合計45044.17
構造登録者
Lane, W.,Okada, K. (登録日: 2018-08-22, 公開日: 2019-04-17)
主引用文献
Kaieda, A.,Takahashi, M.,Fukuda, H.,Okamoto, R.,Morimoto, S.,Gotoh, M.,Miyazaki, T.,Hori, Y.,Unno, S.,Kawamoto, T.,Tanaka, T.,Itono, S.,Takagi, T.,Sugimoto, H.,Okada, K.,Snell, G.,Bertsch, R.,Nguyen, J.,Sang, B.C.,Miwatashi, S.
Structure-based Design, Synthesis, and Biological Evaluation of Imidazo[4,5-b]pyridin-2-one-based p38 MAP Kinase Inhibitors: Part 1.
ChemMedChem, 2019
PubMed: 30945818 (主引用文献が同じPDBエントリー)
DOI: 10.1002/cmdc.201900129
MImport into Mendeley
実験手法
X-RAY DIFFRACTION (1.8 Å)
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構造検証レポート

RfreeClashscoreRamachandran outliersSidechain outliersRSRZ outliers 0.20840 0.3% 1.8%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

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