タイトル | Fragtory: Pharmacophore-Focused Design, Synthesis, and Evaluation of an sp 3 -Enriched Fragment Library. |
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ジャーナル・号・ページ | J. Med. Chem., Vol. 66, Page 6297-6314, Year 2023 |
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掲載日 | 2023年1月12日 (構造データの登録日) |
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著者 | Buhrmann, M. / Kallepu, S. / Warmuth, J.D. / Wiese, J.N. / Ehrt, C. / Vatheuer, H. / Hiller, W. / Seitz, C. / Levy, L. / Czodrowski, P. ...Buhrmann, M. / Kallepu, S. / Warmuth, J.D. / Wiese, J.N. / Ehrt, C. / Vatheuer, H. / Hiller, W. / Seitz, C. / Levy, L. / Czodrowski, P. / Sievers, S. / Muller, M.P. / Rauh, D. |
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リンク | J. Med. Chem. / PubMed:37130057 |
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手法 | X線回折 |
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解像度 | 1.1 - 1.65 Å |
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構造データ | PDB-8c6p: Fragment screening hit I bound to endothiapepsin 手法: X-RAY DIFFRACTION / 解像度: 1.1 Å PDB-8c6q: Fragment screening hit II bound to endothiapepsin 手法: X-RAY DIFFRACTION / 解像度: 1.25 Å PDB-8c6s: Fragment screening hit III bound to endothiapepsin 手法: X-RAY DIFFRACTION / 解像度: 1.1 Å PDB-8c6t: Fragment screening hit IV bound to endothiapepsin 手法: X-RAY DIFFRACTION / 解像度: 1.15 Å PDB-8c70: Pyrrolidine fragment 1 bound to endothiapepsin 手法: X-RAY DIFFRACTION / 解像度: 1.65 Å PDB-8c71: Pyrrolidine fragment 5b bound to endothiapepsin 手法: X-RAY DIFFRACTION / 解像度: 1.1 Å PDB-8c72: Pyrrolidine fragment 10b bound to endothiapepsin 手法: X-RAY DIFFRACTION / 解像度: 1.2 Å PDB-8c74: Pyrrolidine fragment 10d bound to endothiapepsin 手法: X-RAY DIFFRACTION / 解像度: 1.15 Å |
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化合物 | ChemComp-TT6: 4-[(2-azanyl-4-methyl-1,3-thiazol-5-yl)methyl]benzenecarbonitrile
ChemComp-TUU: 4-(1,4-diazepan-1-ylsulfonyl)isoquinoline
ChemComp-TV6: 1-[3,5-bis(chloranyl)phenoxy]propan-2-amine
ChemComp-TVI: (3~{R},4~{R})-4-[4-[(5-bromanylpyridin-3-yl)oxymethyl]-1,2,3-triazol-1-yl]pyrrolidin-3-ol
ChemComp-TVO: (3~{R},4~{R})-4-(3,4-dihydro-1~{H}-isoquinolin-2-yl)pyrrolidin-3-ol
ChemComp-TW0: (3~{S},4~{S})-4-(4-pyridin-2-yl-1,2,3-triazol-1-yl)piperidin-3-ol
ChemComp-TWX: (3~{R},4~{R})-4-[4-[(4-azanylphenoxy)methyl]-1,2,3-triazol-1-yl]pyrrolidin-3-ol
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由来 | - cryphonectria parasitica (菌類)
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キーワード | HYDROLASE / Fragment / Complex / Screening / Protease |
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