5WEX

Discovery of new selenoureido analogs of 4-(4-fluorophenylureido) benzenesulfonamides as carbonic anhydrase inhibitors

5WEX の概要

• エントリーDOI: 10.2210/pdb5wex/pdb
• 分子名称: Carbonic anhydrase 2, ZINC ION, GLYCEROL, ... (6 entities in total)
• 機能のキーワード: carbonic anhydrase inhibitors, metalloenzymes, glutathione peroxidase, lyase-lyase inhibitor complex, lyase/lyase inhibitor
• 由来する生物種: Homo sapiens (Human)
• 細胞内の位置: Cytoplasm : P00918
• タンパク質・核酸の鎖数: 1
• 化学式量合計: 29850.08

構造登録者

Angeli, A.,Tanini, D.,Peat, T.S.,Di Cesare Mannelli, L.,Bartolucci, G.,Capperucci, A.,Ghelardini, C.,Supuran, C.T.,Carta, F. (登録日: 2017-07-10, 公開日: 2017-10-11, 最終更新日: 2024-03-13)

主引用文献

Angeli, A.,Tanini, D.,Peat, T.S.,Di Cesare Mannelli, L.,Bartolucci, G.,Capperucci, A.,Ghelardini, C.,Supuran, C.T.,Carta, F.
Discovery of New Selenoureido Analogues of 4-(4-Fluorophenylureido)benzenesulfonamide as Carbonic Anhydrase Inhibitors.
ACS Med Chem Lett, 8:963-968, 2017

PubMed Abstract: A series of benzenesulfonamides bearing selenourea moieties was obtained considering the ureido-sulfonamide , in Phase I clinical trials as antitumor agent, as a lead molecule. All compounds showed interesting inhibition potencies against the physiologically relevant human (h) carbonic anhydrase (hCAs, EC 4.2.1.1) isoforms I, II, IV, and IX. The most flexible analogues in the series - showed low nanomolar inhibition constants against hCA I, II, and IX. We assessed selected compounds on the antioxidant properties and binding modes and evaluated human prostate (PC3), breast (MDA-MB-231), and colon-rectal (HT-29) cancer cell lines both in normoxic and hypoxic conditions.

PubMed: 28947945
DOI: 10.1021/acsmedchemlett.7b00280

実験手法

X-RAY DIFFRACTION (1.26 Å)