4MF3
 
 | | Crystal Structure of Human GRIK1 complexed with a 6-(tetrazolyl)aryl decahydroisoquinoline antagonist | | 分子名称: | (3S,4aS,6S,8aR)-6-[3-chloro-2-(1H-tetrazol-5-yl)phenoxy]decahydroisoquinoline-3-carboxylic acid, Glutamate receptor ionotropic, kainate 1 | | 著者 | Martinez-Perez, J.A, Iyengar, S, Shannon, H.E, Bleakman, D, Alt, A, Clawson, D.K, Arnold, B.M, Bell, M.G, Bleisch, T.J, Castano, A.M, Del Prado, M, Dominguez, E, Escribano, A.M, Filla, S.A, Ho, K.H, Hudziak, K.J, Jones, C.K, Katofiasc, M.A, Mateo, A, Mathes, B.M, Mattiuz, E.L, Ogden, A.M.L, Phebus, L.A, Simmons, R.M.A, Stack, D.R, Stratford, R.E, Winter, M.A, Wu, Z, Ornstein, P.L. | | 登録日 | 2013-08-27 | | 公開日 | 2014-05-07 | | 最終更新日 | 2017-11-15 | | 実験手法 | X-RAY DIFFRACTION (3 Å) | | 主引用文献 | GluK1 antagonists from 6-(tetrazolyl)phenyl decahydroisoquinoline derivatives: in vitro profile and in vivo analgesic efficacy.
Bioorg.Med.Chem.Lett., 23, 2013
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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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4YBI
 | | Crystal structure of BACE with amino thiazine inhibitor LY2811376 | | 分子名称: | (4S)-4-[2,4-difluoro-5-(pyrimidin-5-yl)phenyl]-4-methyl-5,6-dihydro-4H-1,3-thiazin-2-amine, Beta-secretase 1, GLYCEROL | | 著者 | Timm, D.E. | | 登録日 | 2015-02-18 | | 公開日 | 2015-04-01 | | 実験手法 | X-RAY DIFFRACTION (1.84 Å) | | 主引用文献 | Robust central reduction of amyloid-beta in humans with an orally available, non-peptidic beta-secretase inhibitor.
J.Neurosci., 31, 2011
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4ZSQ
 | | BACE crystal structure with tricyclic aminothiazine inhibitor | | 分子名称: | Beta-secretase 1, GLYCEROL, N-[(4S,4aS,6S,8aR)-10-aminohexahydro-3H-4,8a-(epithiomethenoazeno)isochromen-6(1H)-yl]-3-chlorobenzamide | | 著者 | Timm, D.E. | | 登録日 | 2015-05-13 | | 公開日 | 2015-06-10 | | 最終更新日 | 2015-06-17 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | Preparation and biological evaluation of conformationally constrained BACE1 inhibitors.
Bioorg.Med.Chem., 23, 2015
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4ZSR
 | | BACE crystal structure with tricyclic aminothiazine inhibitor | | 分子名称: | Beta-secretase 1, N-[(4aS,6S,8aR)-2-amino-5,6,7,8-tetrahydro-4a,8a-(methanooxymethano)-3,1-benzothiazin-6(4H)-yl]-3-chlorobenzamide | | 著者 | Timm, D.E. | | 登録日 | 2015-05-13 | | 公開日 | 2015-06-10 | | 最終更新日 | 2015-06-17 | | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | | 主引用文献 | Preparation and biological evaluation of conformationally constrained BACE1 inhibitors.
Bioorg.Med.Chem., 23, 2015
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4ZSP
 | | BACE crystal structure with bicyclic aminothiazine inhibitor | | 分子名称: | Beta-secretase 1, GLYCEROL, N-[(4aS,6S,8aR)-2-amino-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-6-yl]-3-chlorobenzamide | | 著者 | Timm, D.E. | | 登録日 | 2015-05-13 | | 公開日 | 2015-06-10 | | 最終更新日 | 2015-06-17 | | 実験手法 | X-RAY DIFFRACTION (1.91 Å) | | 主引用文献 | Preparation and biological evaluation of conformationally constrained BACE1 inhibitors.
Bioorg.Med.Chem., 23, 2015
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4ZSM
 | | BACE crystal structure with bicyclic aminothiazine fragment | | 分子名称: | (4aS,8aR)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine, Beta-secretase 1, GLYCEROL | | 著者 | Timm, D.E. | | 登録日 | 2015-05-13 | | 公開日 | 2015-06-10 | | 最終更新日 | 2015-06-17 | | 実験手法 | X-RAY DIFFRACTION (1.96 Å) | | 主引用文献 | Preparation and biological evaluation of conformationally constrained BACE1 inhibitors.
Bioorg.Med.Chem., 23, 2015
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7MYR
 | | BACE-1 in complex with compound #18 | | 分子名称: | (4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-7a-(1,2-thiazol-5-yl)-4,4a,5,6,7,7a-hexahydropyrrolo[3,4-d][1,3]thiazin-2-amine, Beta-secretase 1, GLYCEROL, ... | | 著者 | Hendle, J, Timm, D.E, Stout, S.L. | | 登録日 | 2021-05-21 | | 公開日 | 2021-07-14 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.72 Å) | | 主引用文献 | Discovery and Early Clinical Development of LY3202626, a Low-Dose, CNS-Penetrant BACE Inhibitor.
J.Med.Chem., 64, 2021
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7MYU
 | | BACE-1 in complex with compound #22 | | 分子名称: | Beta-secretase 1, N-{3-[(4aR,7aS)-2-amino-6-(5-fluoropyrimidin-2-yl)-4a,5,6,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a(4H)-yl]-4-fluorophenyl}-5-methoxypyrazine-2-carboxamide, SULFATE ION | | 著者 | Hendle, J, Timm, D.E, Stout, S.L. | | 登録日 | 2021-05-21 | | 公開日 | 2021-07-21 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.94 Å) | | 主引用文献 | Discovery and Early Clinical Development of LY3202626, a Low-Dose, CNS-Penetrant BACE Inhibitor.
J.Med.Chem., 64, 2021
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7MYI
 | | BACE-1 in complex with compound #6 | | 分子名称: | (4aR,7aR)-6-(pyrimidin-2-yl)-7a-(thiophen-2-yl)-4,4a,5,6,7,7a-hexahydropyrrolo[3,4-d][1,3]thiazin-2-amine, Beta-secretase 1, GLYCEROL | | 著者 | Hendle, J, Timm, D.E, Stout, S.L. | | 登録日 | 2021-05-21 | | 公開日 | 2021-07-21 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (1.25 Å) | | 主引用文献 | Discovery and Early Clinical Development of LY3202626, a Low-Dose, CNS-Penetrant BACE Inhibitor.
J.Med.Chem., 64, 2021
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6UWP
 | | BACE-1 in complex with compound #32 | | 分子名称: | (1R,2R)-2-[(4aR,7aR)-2-amino-6-(pyrimidin-2-yl)-4a,5,6,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a(4H)-yl]-N-{[(1R,2R)-2-methylcyclopropyl]methyl}cyclopropane-1-carboxamide, Beta-secretase 1, GLYCEROL, ... | | 著者 | Hendle, J, Timm, D.E. | | 登録日 | 2019-11-05 | | 公開日 | 2019-12-11 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (1.29 Å) | | 主引用文献 | Preparation and biological evaluation of BACE1 inhibitors: Leveraging trans-cyclopropyl moieties as ligand efficient conformational constraints.
Bioorg.Med.Chem., 28, 2020
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6UVP
 | | BACE-1 in complex with compound #3 | | 分子名称: | Beta-secretase 1, GLYCEROL, N-{(1R,2R)-2-[(4aS,7aR)-2-amino-4a,5-dihydro-4H-furo[3,4-d][1,3]thiazin-7a(7H)-yl]cyclopropyl}-5-fluoropyridine-2-carboxamide, ... | | 著者 | Hendle, J, Timm, D.E. | | 登録日 | 2019-11-04 | | 公開日 | 2019-12-11 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (1.56 Å) | | 主引用文献 | Preparation and biological evaluation of BACE1 inhibitors: Leveraging trans-cyclopropyl moieties as ligand efficient conformational constraints.
Bioorg.Med.Chem., 28, 2020
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6UWV
 | | BACE-1 in complex with compound #34 | | 分子名称: | (4aR,7aR)-7a-[(1R,2R)-2-(2-{[(1R,2R)-2-methylcyclopropyl]methoxy}propan-2-yl)cyclopropyl]-6-(pyrimidin-2-yl)-4,4a,5,6,7,7a-hexahydropyrrolo[3,4-d][1,3]thiazin-2-amine, Beta-secretase 1, GLYCEROL, ... | | 著者 | Hendle, J, Stout, S.L. | | 登録日 | 2019-11-05 | | 公開日 | 2019-12-11 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (1.47 Å) | | 主引用文献 | Preparation and biological evaluation of BACE1 inhibitors: Leveraging trans-cyclopropyl moieties as ligand efficient conformational constraints.
Bioorg.Med.Chem., 28, 2020
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6UVY
 | | BACE-1 in complex with compound #18 | | 分子名称: | (1R,2R)-2-[(4aS,7aR)-2-amino-4a,5-dihydro-4H-furo[3,4-d][1,3]thiazin-7a(7H)-yl]-N-{[(1R,2R)-2-methylcyclopropyl]methyl}cyclopropane-1-carboxamide, Beta-secretase 1, GLYCEROL, ... | | 著者 | Hendle, J, Timm, D.E. | | 登録日 | 2019-11-04 | | 公開日 | 2019-12-11 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (1.71 Å) | | 主引用文献 | Preparation and biological evaluation of BACE1 inhibitors: Leveraging trans-cyclopropyl moieties as ligand efficient conformational constraints.
Bioorg.Med.Chem., 28, 2020
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6UVV
 | | BACE-1 in complex with compound #17 | | 分子名称: | (1R,2R)-2-[(4aS,7aR)-2-amino-4a,5-dihydro-4H-furo[3,4-d][1,3]thiazin-7a(7H)-yl]-N-butylcyclopropane-1-carboxamide, Beta-secretase 1, GLYCEROL, ... | | 著者 | Hendle, J, Timm, D.E. | | 登録日 | 2019-11-04 | | 公開日 | 2019-12-11 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (1.63 Å) | | 主引用文献 | Preparation and biological evaluation of BACE1 inhibitors: Leveraging trans-cyclopropyl moieties as ligand efficient conformational constraints.
Bioorg.Med.Chem., 28, 2020
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7KCO
 | | ROR gamma in complex with SCR2 and compound 3 | | 分子名称: | 1-[(2-chlorophenyl)methyl]-N-{[4-(methylsulfonyl)phenyl]methyl}-4',5'-dihydrospiro[piperidine-4,7'-thieno[2,3-c]pyran]-2'-carboxamide, GLYCEROL, Nuclear receptor ROR-gamma, ... | | 著者 | Durbin, J.D, Guo, S.Y, Stout, S.L, Clawson, D.K. | | 登録日 | 2020-10-06 | | 公開日 | 2021-04-21 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (1.86 Å) | | 主引用文献 | Defining Target Engagement Required for Efficacy In Vivo at the Retinoic Acid Receptor-Related Orphan Receptor C2 (ROR gamma t).
J.Med.Chem., 64, 2021
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