3B92

Novel thio-based TACE inhibitors Part 2: Rational design, synthesis and SAR of thiol-contaning aryl sufones

3B92 の概要

• エントリーDOI: 10.2210/pdb3b92/pdb
• 分子名称: ADAM 17, ZINC ION, 3-{[4-(but-2-yn-1-yloxy)phenyl]sulfonyl}propane-1-thiol, ... (4 entities in total)
• 機能のキーワード: tnf-alpha converting enzyme, aryl-sulfonamide, tace inhibitors, alternative splicing, cleavage on pair of basic residues, glycoprotein, hydrolase, membrane, metal-binding, metalloprotease, notch signaling pathway, phosphorylation, protease, sh3-binding, transmembrane, zinc, zymogen
• 由来する生物種: Homo sapiens (human)
• 細胞内の位置: Membrane; Single-pass type I membrane protein: P78536
• タンパク質・核酸の鎖数: 1
• 化学式量合計: 29652.95

構造登録者

Wei, Y. (登録日: 2007-11-02, 公開日: 2007-12-18, 最終更新日: 2024-10-16)

主引用文献

Bandarage, U.K.,Wang, T.,Come, J.H.,Perola, E.,Wei, Y.,Rao, B.G.
Novel thiol-based TACE inhibitors. Part 2: Rational design, synthesis, and SAR of thiol-containing aryl sulfones.
Bioorg.Med.Chem.Lett., 18:44-48, 2008

PubMed Abstract: A series of potent thiol-containing aryl sulfone TACE inhibitors were designed and synthesized. The SAR and MMP selectivity of the series were investigated. In particular, compound 8b showed excellent in vitro potency against the isolated enzyme and good selectivity over MMP-2, -7, -8, -9, and -13. The X-ray structure of 8b in complex with TACE was also obtained.

PubMed: 18054488
DOI: 10.1016/j.bmcl.2007.11.014

実験手法

X-RAY DIFFRACTION (2 Å)