4Y38
| Endothiapepsin in complex with fragment B29 | 分子名称: | ACETATE ION, DIMETHYL SULFOXIDE, Endothiapepsin, ... | 著者 | Huschmann, F.U, Linnik, J, Weiss, M.S, Mueller, U. | 登録日 | 2015-02-10 | 公開日 | 2016-03-02 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (1.1 Å) | 主引用文献 | Structures of endothiapepsin-fragment complexes from crystallographic fragment screening using a novel, diverse and affordable 96-compound fragment library. Acta Crystallogr.,Sect.F, 72, 2016
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4Y37
| Endothiapepsin in complex with fragement 305 | 分子名称: | 4-chloro-2-methylthieno[2,3-d][1,2,3]diazaborinin-1(2H)-ol, ACETATE ION, Endothiapepsin, ... | 著者 | Krimmer, S.G, Heine, A, Klebe, G. | 登録日 | 2015-02-10 | 公開日 | 2016-02-17 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (1.69 Å) | 主引用文献 | Crystallographic Fragment Screening of an Entire Library To Be Published
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4Y36
| Endothiapepsin in complex with fragment 4 | 分子名称: | 1,2-ETHANEDIOL, 3-methylbenzohydrazide, Endothiapepsin, ... | 著者 | Radeva, N, Uehlein, M, Weiss, M.S, Heine, A, Klebe, G. | 登録日 | 2015-02-10 | 公開日 | 2016-02-17 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (1.59 Å) | 主引用文献 | Crystallographic Fragment Screening of an Entire Library To Be Published
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4Y35
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4XXS
| Crystal structure of BACE1 with a pyrazole-substituted tetrahydropyran thioamidine | 分子名称: | (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(1-methyl-1H-pyrazol-4-yl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazin-2-amine, Beta-secretase 1, DIMETHYL SULFOXIDE, ... | 著者 | Parris, K.D, Pandit, J. | 登録日 | 2015-01-30 | 公開日 | 2015-04-01 | 最終更新日 | 2015-04-22 | 実験手法 | X-RAY DIFFRACTION (1.86 Å) | 主引用文献 | Utilizing Structures of CYP2D6 and BACE1 Complexes To Reduce Risk of Drug-Drug Interactions with a Novel Series of Centrally Efficacious BACE1 Inhibitors. J.Med.Chem., 58, 2015
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4XX4
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4XX3
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4XKX
| Crystal structure of BACE1 in complex with 2-aminooxazoline 3-azaxanthene inhibitor 28 | 分子名称: | (5S)-7-(2-fluoropyridin-3-yl)-3-(2-fluoropyridin-4-yl)spiro[chromeno[2,3-c]pyridine-5,4'-[1,3]oxazol]-2'-amine, Beta-secretase 1, GLYCEROL, ... | 著者 | Whittington, D.A, Long, A.M. | 登録日 | 2015-01-12 | 公開日 | 2015-02-04 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Development of 2-aminooxazoline 3-azaxanthenes as orally efficacious beta-secretase inhibitors for the potential treatment of Alzheimer's disease. Bioorg.Med.Chem.Lett., 25, 2015
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4X7I
| Crystal Structure of BACE with amino thiazine inhibitor LY2886721 | 分子名称: | Beta-secretase 1, GLYCEROL, N-{3-[(4aS,7aS)-2-amino-4a,5-dihydro-4H-furo[3,4-d][1,3]thiazin-7a(7H)-yl]-4-fluorophenyl}-5-fluoropyridine-2-carboxamide | 著者 | Timm, D.E. | 登録日 | 2014-12-09 | 公開日 | 2014-12-24 | 最終更新日 | 2017-11-22 | 実験手法 | X-RAY DIFFRACTION (1.77 Å) | 主引用文献 | The Potent BACE1 Inhibitor LY2886721 Elicits Robust Central A beta Pharmacodynamic Responses in Mice, Dogs, and Humans. J.Neurosci., 35, 2015
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4X2L
| Crystal structure of human BACE-1 bound to Compound 6 | 分子名称: | (4S)-4-(2,4-difluorophenyl)-4-methyl-5,6-dihydro-4H-1,3-thiazin-2-amine, Beta-secretase 1, DIMETHYL SULFOXIDE, ... | 著者 | Vajdos, F.F, Parris, K. | 登録日 | 2014-11-26 | 公開日 | 2015-03-04 | 最終更新日 | 2017-11-22 | 実験手法 | X-RAY DIFFRACTION (2.55 Å) | 主引用文献 | Discovery of a Series of Efficient, Centrally Efficacious BACE1 Inhibitors through Structure-Based Drug Design. J.Med.Chem., 58, 2015
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4WY6
| Crystal structure of human BACE-1 bound to Compound 36 | 分子名称: | (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(fluoromethyl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazin-2-amine, Beta-secretase 1, DIMETHYL SULFOXIDE, ... | 著者 | Vajdos, F.F. | 登録日 | 2014-11-15 | 公開日 | 2015-03-04 | 最終更新日 | 2017-11-22 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | Discovery of a Series of Efficient, Centrally Efficacious BACE1 Inhibitors through Structure-Based Drug Design. J.Med.Chem., 58, 2015
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4WY1
| Crystal structure of human BACE-1 bound to Compound 24B | 分子名称: | (4aR,8aS)-8a-(2,4-difluorophenyl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazin-2-amine, Beta-secretase 1 | 著者 | Vajdos, F.F, Parris, K. | 登録日 | 2014-11-14 | 公開日 | 2015-03-04 | 最終更新日 | 2017-11-22 | 実験手法 | X-RAY DIFFRACTION (1.98 Å) | 主引用文献 | Discovery of a Series of Efficient, Centrally Efficacious BACE1 Inhibitors through Structure-Based Drug Design. J.Med.Chem., 58, 2015
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4WTU
| Crystal structure of BACE1 in complex with 2-aminooxazoline 3-aza-4-fluoro-xanthene inhibitor 22 | 分子名称: | (5S)-3-(5,6-dihydro-2H-pyran-3-yl)-1-fluoro-7-(2-fluoropyridin-3-yl)spiro[chromeno[2,3-c]pyridine-5,4'-[1,3]oxazol]-2'-amine, Beta-secretase 1, GLYCEROL, ... | 著者 | Whittington, D.A, Long, A.M. | 登録日 | 2014-10-30 | 公開日 | 2015-03-04 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | 主引用文献 | An Orally Available BACE1 Inhibitor That Affords Robust CNS A beta Reduction without Cardiovascular Liabilities. Acs Med.Chem.Lett., 6, 2015
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4TRZ
| Structure of BACE1 complex with 2-thiophenyl HEA-type inhibitor | 分子名称: | 2-thiophenyl HEA-type inhibitor, Beta-secretase 1 | 著者 | Akaji, K, Teruya, K, Akiyama, T, Sanjho, A, Yamashita, E, Nakagawa, A. | 登録日 | 2014-06-18 | 公開日 | 2015-07-01 | 最終更新日 | 2023-11-15 | 実験手法 | X-RAY DIFFRACTION (3.25 Å) | 主引用文献 | Evaluation of transition-state mimics in a superior BACE1 cleavage sequence as peptide-mimetic BACE1 inhibitors Bioorg.Med.Chem., 23, 2015
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4TRY
| Structure of BACE1 complex with a HEA-type inhibitor | 分子名称: | Beta-secretase 1, GLU-ILE-TIH-THC-NVA | 著者 | Akaji, K, Teruya, K, Akiyama, T, Sanjho, A, Yamashita, E, Nakagawa, A. | 登録日 | 2014-06-18 | 公開日 | 2015-07-29 | 最終更新日 | 2023-11-08 | 実験手法 | X-RAY DIFFRACTION (2.75 Å) | 主引用文献 | Structure of BACE1 complex with an anti-HMC-type inhibitor to be published
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4TRW
| Structure of BACE1 complex with a syn-HEA-type inhibitor | 分子名称: | Beta-secretase 1, L-alpha-glutamyl-L-isoleucyl-N-[(2R,3S)-1-{[(1S)-1-carboxybutyl]amino}-2-hydroxy-5-methylhexan-3-yl]-3-thiophen-2-yl-L-alaninamide | 著者 | Akaji, K, Teruya, K, Akiyama, T, Sanjho, A, Yamashita, E, Nakagawa, A. | 登録日 | 2014-06-18 | 公開日 | 2015-07-01 | 最終更新日 | 2023-11-15 | 実験手法 | X-RAY DIFFRACTION (2.85 Å) | 主引用文献 | Evaluation of transition-state mimics in a superior BACE1 cleavage sequence as peptide-mimetic BACE1 inhibitors Bioorg.Med.Chem., 23, 2015
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4S1G
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4RZ1
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4RYG
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4RYC
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4RRS
| 8-Tetrahydropyran-2-yl chromans: highly selective beta-site amyloid precursor protein cleaving enzyme 1 (BACE1) inhibitors | 分子名称: | (4R,4a'R,10a'S)-8'-(2-fluoropyridin-3-yl)-4a'-methyl-3',4',4a',10a'-tetrahydro-2'H-spiro[1,3-oxazole-4,10'-pyrano[3,2-b]chromen]-2-amine, Beta-secretase 1, NICKEL (II) ION | 著者 | Thomas, A.A, Hunt, K.W, Newhouse, B, Watts, R.J, Liu, X, Vigers, G.P.A, Smith, D, Rhodes, S.P, Brown, K.D, Otten, J.N, Burkard, M, Cox, A.A, Geck Do, M.K, Dutcher, D, Rana, S, DeLisle, R.K, Regal, K, Wright, A.D, Groneberg, R, Liao, J, Scearce-Levie, K, Siu, M, Purkey, H.E, Lyssikatos, J.P. | 登録日 | 2014-11-06 | 公開日 | 2014-12-03 | 最終更新日 | 2014-12-31 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | 8-Tetrahydropyran-2-yl Chromans: Highly Selective Beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors. J.Med.Chem., 57, 2014
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4RRO
| 8-Tetrahydropyran-2-yl chromans: highly selective beta-site amyloid precursor protein cleaving enzyme 1 (BACE1) inhibitors | 分子名称: | (4S,4a'R,10a'S)-2-amino-8'-(2-fluoropyridin-3-yl)-1,4a'-dimethyl-3',4',4a',10a'-tetrahydro-2'H-spiro[imidazole-4,10'-pyrano[3,2-b]chromen]-5(1H)-one, Beta-secretase 1, NICKEL (II) ION | 著者 | Thomas, A.A, Hunt, K.W, Newhouse, B, Watts, R.J, Liu, X, Vigers, G.P.A, Smith, D, Rhodes, S.P, Brown, K.D, Otten, J.N, Burkard, M, Cox, A.A, Geck Do, M.K, Dutcher, D, Rana, S, DeLisle, R.K, Regal, K, Wright, A.D, Groneberg, R, Liao, J, Scearce-Levie, K, Siu, M, Purkey, H.E, Lyssikatos, J.P. | 登録日 | 2014-11-06 | 公開日 | 2014-12-03 | 最終更新日 | 2014-12-31 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | 8-Tetrahydropyran-2-yl Chromans: Highly Selective Beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors. J.Med.Chem., 57, 2014
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4RRN
| 8-Tetrahydropyran-2-yl chromans: highly selective beta-site amyloid precursor protein cleaving enzyme 1 (BACE1) inhibitors | 分子名称: | (4S,4a'S,10a'R)-2-amino-8'-(2-fluoropyridin-3-yl)-1-methyl-3',4',4a',10a'-tetrahydro-2'H-spiro[imidazole-4,10'-pyrano[3,2-b]chromen]-5(1H)-one, Beta-secretase 1, NICKEL (II) ION | 著者 | Thomas, A.A, Hunt, K.W, Newhouse, B, Watts, R.J, Liu, X, Vigers, G.P.A, Smith, D, Rhodes, S.P, Brown, K.D, Otten, J.N, Burkard, M, Cox, A.A, Geck Do, M.K, Dutcher, D, Rana, S, DeLisle, R.K, Regal, K, Wright, A.D, Groneberg, R, Liao, J, Scearce-Levie, K, Siu, M, Purkey, H.E, Lyssikatos, J.P. | 登録日 | 2014-11-06 | 公開日 | 2014-12-03 | 最終更新日 | 2014-12-31 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | 8-Tetrahydropyran-2-yl Chromans: Highly Selective Beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors. J.Med.Chem., 57, 2014
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4RLD
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4RCF
| Crystal structure of BACE1 in complex with 2-aminooxazoline 4-fluoroxanthene inhibitor 49 | 分子名称: | (4S)-2'-(3,6-dihydro-2H-pyran-4-yl)-4'-fluoro-7'-(2-fluoropyridin-3-yl)spiro[1,3-oxazole-4,9'-xanthen]-2-amine, Beta-secretase 1, GLYCEROL, ... | 著者 | Whittington, D.A, Long, A.M. | 登録日 | 2014-09-15 | 公開日 | 2014-12-24 | 最終更新日 | 2017-11-22 | 実験手法 | X-RAY DIFFRACTION (1.78 Å) | 主引用文献 | Lead Optimization and Modulation of hERG Activity in a Series of Aminooxazoline Xanthene beta-Site Amyloid Precursor Protein Cleaving Enzyme (BACE1) Inhibitors. J.Med.Chem., 57, 2014
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