5DQ5
| |
5DPZ
| Endothiapepsin in complex with fragment 31 | 分子名称: | 2-methylaniline, ACETATE ION, DI(HYDROXYETHYL)ETHER, ... | 著者 | Radeva, N, Uehlein, M, Weiss, M, Heine, A, Klebe, G. | 登録日 | 2015-09-14 | 公開日 | 2016-09-28 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (1.328 Å) | 主引用文献 | Crystallographic Fragment Screening of an Entire Library To Be Published
|
|
5DR7
| |
5DR1
| |
5DR3
| Endothiapepsin in complex with fragment 333 | 分子名称: | 1,2-ETHANEDIOL, 4-propan-2-ylsulfanyl-1-propyl-6,7-dihydro-5~{H}-cyclopenta[d]pyrimidin-2-one, ACETATE ION, ... | 著者 | Schiebel, J, Heine, A, Klebe, G. | 登録日 | 2015-09-15 | 公開日 | 2016-09-28 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (1.24 Å) | 主引用文献 | Crystallographic Fragment Screening of an Entire Library To Be Published
|
|
5HDZ
| |
5HE7
| BACE-1 in complex with (4aR,7aS)-7a-(2,4-difluorophenyl)-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-2-imino-3-methyloctahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one | 分子名称: | (2E,4aR,7aS)-7a-(2,4-difluorophenyl)-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-2-imino-3-methyloctahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one, Beta-secretase 1 | 著者 | Orth, P. | 登録日 | 2016-01-05 | 公開日 | 2016-03-16 | 最終更新日 | 2016-04-27 | 実験手法 | X-RAY DIFFRACTION (1.71 Å) | 主引用文献 | Structure-Based Design of an Iminoheterocyclic beta-Site Amyloid Precursor Protein Cleaving Enzyme (BACE) Inhibitor that Lowers Central A beta in Nonhuman Primates. J.Med.Chem., 59, 2016
|
|
5HE5
| |
5HU0
| |
5HTZ
| BACE1 in complex with (S)-5-(3-chloro-5-(5-(prop-1-yn-1-yl)pyridin-3-yl)thiophen-2-yl)-2,5-dimethyl-1,2,4-thiadiazinan-3-iminium 1,1-dioxide | 分子名称: | (3E,5S)-5-{3-chloro-5-[5-(prop-1-yn-1-yl)pyridin-3-yl]thiophen-2-yl}-2,5-dimethyl-1,2,4-thiadiazinan-3-imine 1,1-dioxide, Beta-secretase 1 | 著者 | Orth, P. | 登録日 | 2016-01-27 | 公開日 | 2016-11-09 | 最終更新日 | 2017-01-04 | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | 主引用文献 | Discovery of the 3-Imino-1,2,4-thiadiazinane 1,1-Dioxide Derivative Verubecestat (MK-8931)-A beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 Inhibitor for the Treatment of Alzheimer's Disease. J. Med. Chem., 59, 2016
|
|
5DQ2
| Endothiapepsin in complex with fragment 48 | 分子名称: | 1,2-ETHANEDIOL, Endothiapepsin, GLYCEROL, ... | 著者 | Radeva, N, Uehlein, M, Weiss, M, Heine, A, Klebe, G. | 登録日 | 2015-09-14 | 公開日 | 2016-09-28 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (1.514 Å) | 主引用文献 | Crystallographic Fragment Screening of an Entire Library To Be Published
|
|
5DR4
| Endothiapepsin in complex with fragment 231 | 分子名称: | 7-methyl-3,4-dihydro-2~{H}-pyrido[1,2-a]pyrimidin-3-ol, ACETATE ION, DIMETHYL SULFOXIDE, ... | 著者 | Schiebel, J, Heine, A, Klebe, G. | 登録日 | 2015-09-15 | 公開日 | 2016-09-28 | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | 主引用文献 | Crystallographic Fragment Screening of an Entire Library To Be Published
|
|
5HCO
| |
5HU1
| BACE1 in complex with (R)-N-(3-(3-amino-2,5-dimethyl-1,1-dioxido-5,6-dihydro-2H-1,2,4-thiadiazin-5-yl)-4-fluorophenyl)-5-fluoropicolinamide | 分子名称: | Beta-secretase 1, N-{3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxido-5,6-dihydro-2H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl}-5-fluoropyridine-2-carboxamide | 著者 | Orth, P. | 登録日 | 2016-01-27 | 公開日 | 2016-11-09 | 最終更新日 | 2017-01-04 | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | 主引用文献 | Discovery of the 3-Imino-1,2,4-thiadiazinane 1,1-Dioxide Derivative Verubecestat (MK-8931)-A beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 Inhibitor for the Treatment of Alzheimer's Disease. J. Med. Chem., 59, 2016
|
|
5HDX
| |
5HE4
| BACE-1 in complex with (4aR,7aS)-7a-(2,6-difluorophenyl)-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-3-methyl-4-oxooctahydro-2H-pyrrolo[3,4-d]pyrimidin-2-iminium | 分子名称: | (2E,4aR,7aS)-7a-(2,6-difluorophenyl)-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-2-imino-3-methyloctahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one, Beta-secretase 1, L(+)-TARTARIC ACID | 著者 | Orth, P. | 登録日 | 2016-01-05 | 公開日 | 2016-03-16 | 最終更新日 | 2016-04-27 | 実験手法 | X-RAY DIFFRACTION (1.53 Å) | 主引用文献 | Structure-Based Design of an Iminoheterocyclic beta-Site Amyloid Precursor Protein Cleaving Enzyme (BACE) Inhibitor that Lowers Central A beta in Nonhuman Primates. J.Med.Chem., 59, 2016
|
|
5HD0
| |
5HDU
| |
5DQ1
| Endothiapepsin in complex with fragment 34 | 分子名称: | 1,2-ETHANEDIOL, 3-[(cyclopropylamino)methyl]-8-ethylquinolin-2(1H)-one, Endothiapepsin, ... | 著者 | Radeva, N, Uehlein, M, Weiss, M, Heine, A, Klebe, G. | 登録日 | 2015-09-14 | 公開日 | 2016-09-28 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (1.489 Å) | 主引用文献 | Crystallographic Fragment Screening of an Entire Library To Be Published
|
|
5DQC
| Co-crystal of BACE1 with compound 0211 | 分子名称: | Beta-secretase 1, N-[(2S,3R)-3-hydroxy-4-({(2S,3S)-3-hydroxy-1-[(2-methylpropyl)amino]-1-oxobutan-2-yl}amino)-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-N'-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide | 著者 | Ghosh, A.K, Bhavanam, S.R, Yen, T.-C, Cardenas, E.L, Rao, K.V, Downs, D, Huang, X, Tang, J, Mescar, A.D. | 登録日 | 2015-09-14 | 公開日 | 2016-02-17 | 最終更新日 | 2016-07-13 | 実験手法 | X-RAY DIFFRACTION (2.4651 Å) | 主引用文献 | Design of Potent and Highly Selective Inhibitors for Human beta-Secretase 2 (Memapsin 1), a Target for Type 2 Diabetes. Chem Sci, 7, 2016
|
|
5I3Y
| |
2OHM
| |
5I3W
| |
5DR8
| Endothiapepsin in complex with fragment 330 | 分子名称: | 2-chlorobenzohydrazide, ACETATE ION, Endothiapepsin, ... | 著者 | Heine, A, Knoerlein, A, Schiebel, J, Klebe, G. | 登録日 | 2015-09-15 | 公開日 | 2016-09-28 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (1.47 Å) | 主引用文献 | Crystallographic Fragment Screening of an Entire Library To Be Published
|
|
2OHP
| X-ray crystal structure of beta secretase complexed with compound 3 | 分子名称: | 6-[2-(1H-INDOL-6-YL)ETHYL]PYRIDIN-2-AMINE, Beta-secretase 1, DIMETHYL SULFOXIDE, ... | 著者 | Patel, S. | 登録日 | 2007-01-10 | 公開日 | 2007-05-01 | 最終更新日 | 2023-08-30 | 実験手法 | X-RAY DIFFRACTION (2.25 Å) | 主引用文献 | Application of fragment screening by X-ray crystallography to the discovery of aminopyridines as inhibitors of beta-secretase. J.Med.Chem., 50, 2007
|
|