タイトル | Virtual Screening Directly Identifies New Fragment-Sized Inhibitors of Carboxylesterase Notum with Nanomolar Activity. |
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ジャーナル・号・ページ | J. Med. Chem., Vol. 65, Page 562-578, Year 2022 |
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掲載日 | 2020年11月30日 (構造データの登録日) |
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著者 | Steadman, D. / Atkinson, B.N. / Zhao, Y. / Willis, N.J. / Frew, S. / Monaghan, A. / Patel, C. / Armstrong, E. / Costelloe, K. / Magno, L. ...Steadman, D. / Atkinson, B.N. / Zhao, Y. / Willis, N.J. / Frew, S. / Monaghan, A. / Patel, C. / Armstrong, E. / Costelloe, K. / Magno, L. / Bictash, M. / Jones, E.Y. / Fish, P.V. / Svensson, F. |
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リンク | J. Med. Chem. / PubMed:34939789 |
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手法 | X線回折 |
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解像度 | 1.28 - 1.38 Å |
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構造データ | PDB-7b3g: Notum complex with ARUK3003902 手法: X-RAY DIFFRACTION / 解像度: 1.28 Å PDB-7b3h: Notum complex with ARUK3003909 手法: X-RAY DIFFRACTION / 解像度: 1.28 Å PDB-7b3i: Notum complex with ARUK3003776 手法: X-RAY DIFFRACTION / 解像度: 1.34 Å PDB-7b3p: Notum complex with ARUK3003775 手法: X-RAY DIFFRACTION / 解像度: 1.28 Å PDB-7b3x: Notum complex with ARUK3003748 手法: X-RAY DIFFRACTION / 解像度: 1.34 Å PDB-7b45: Notum complex with ARUK3003934 手法: X-RAY DIFFRACTION / 解像度: 1.38 Å PDB-7b50: Notum complex with ARUK3003778 手法: X-RAY DIFFRACTION / 解像度: 1.33 Å |
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化合物 | ChemComp-SSQ: 6-((2-chlorophenyl)thio)-[1,2,4]triazolo[4,3-b]pyridazin-3(2H)-one
ChemComp-SSW: 6-((3-(trifluoromethoxy)phenyl)thio)-[1,2,4]triazolo[4,3-b]pyridazin-3(2H)-one
ChemComp-STK: 3-(3-chlorophenyl)sulfanyl-1$l^{4},2,7,8-tetrazabicyclo[4.3.0]nona-1(6),2,4,7-tetraen-9-one
ChemComp-SUQ: 6-((4-chlorophenyl)thio)-[1,2,4]triazolo[4,3-b]pyridazin-3(2H)-one
ChemComp-SUT: 6-(m-tolylthio)-[1,2,4]triazolo[4,3-b]pyridazin-3(2H)-one
ChemComp-SWQ: 6-(3-methylsulfanylphenyl)sulfanyl-2~{H}-[1,2,4]triazolo[4,3-b]pyridazin-3-one
ChemComp-SXQ: 3-(3,4-dichlorophenyl)sulfanyl-1$l^{4},2,7,8-tetrazabicyclo[4.3.0]nona-1(6),2,4,7-tetraen-9-one
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由来 | homo sapiens (ヒト)
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キーワード | HYDROLASE / Notum Inhibitor |
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