タイトル | Highly Selective Sub-Nanomolar Cathepsin S Inhibitors by Merging Fragment Binders with Nitrile Inhibitors. |
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ジャーナル・号・ページ | J. Med. Chem., Vol. 63, Page 11801-11808, Year 2020 |
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掲載日 | 2020年5月5日 (構造データの登録日) |
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著者 | Schade, M. / Merla, B. / Lesch, B. / Wagener, M. / Timmermanns, S. / Pletinckx, K. / Hertrampf, T. |
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リンク | J. Med. Chem. / PubMed:32880457 |
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手法 | X線回折 |
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解像度 | 1.3 - 2.51 Å |
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構造データ | PDB-6yyn: Structure of Cathepsin S in complex with Compound 14 手法: X-RAY DIFFRACTION / 解像度: 2.22 Å PDB-6yyo: Structure of Cathepsin S in complex with Compound 1 手法: X-RAY DIFFRACTION / 解像度: 1.5 Å PDB-6yyp: Structure of Cathepsin S in complex with Compound 2 手法: X-RAY DIFFRACTION / 解像度: 2.05 Å PDB-6yyq: Structure of Cathepsin S in complex with Compound 3 手法: X-RAY DIFFRACTION / 解像度: 2.51 Å PDB-6yyr: Structure of Cathepsin S in complex with Compound 20b 手法: X-RAY DIFFRACTION / 解像度: 1.3 Å |
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化合物 | ChemComp-Q1E: ~{N}-methyl-3-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]sulfonyl-propanamide
ChemComp-Q1K: 6-(4-methylsulfonylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazine
ChemComp-Q1H: 1-(furan-2-ylmethyl)-5-(trifluoromethyl)benzimidazol-2-amine
ChemComp-Q1Q: (6~{R})-2-phenyl-5,6,7,8-tetrahydroquinazolin-6-amine
ChemComp-Q1N: (2~{R})-~{N}-(2-azanylideneethyl)-2-[2-(3-methyl-1,2-oxazol-5-yl)ethanoylamino]-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-propanamide
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由来 | homo sapiens (ヒト)
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キーワード | HYDROLASE / Cathepsin S / inhibitor |
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