4DUS
 
 | | Structure of Bace-1 (Beta-Secretase) in complex with N-((2S,3R)-1-(4-fluorophenyl)-3-hydroxy-4-((6'-neopentyl-3',4'-dihydrospiro[cyclobutane-1,2'-pyrano[2,3-b]pyridin]-4'-yl)amino)butan-2-yl)acetamide | | 分子名称: | Beta-secretase 1, GLYCEROL, IODIDE ION, ... | | 著者 | Sickmier, E.A. | | 登録日 | 2012-02-22 | | 公開日 | 2012-10-10 | | 最終更新日 | 2014-07-02 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | A Potent and Orally Efficacious, Hydroxyethylamine-Based Inhibitor of beta-Secretase.
ACS Med Chem Lett, 3, 2012
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4DPI
 | | BACE-1 in complex with HEA-macrocyclic inhibitor, MV078512 | | 分子名称: | (4S,8E,11R)-4-[(1R)-1-hydroxy-2-{[3-(propan-2-yl)benzyl]amino}ethyl]-16-methyl-11-phenyl-6-oxa-3,12-diazabicyclo[12.3.1]octadeca-1(18),8,14,16-tetraene-2,13-dione, Beta-secretase 1 | | 著者 | Lindberg, J, Borkakoti, N, Derbyshire, D. | | 登録日 | 2012-02-13 | | 公開日 | 2012-07-11 | | 最終更新日 | 2013-01-02 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Highly potent macrocyclic BACE-1 inhibitors incorporating a hydroxyethylamine core: design, synthesis and X-ray crystal structures of enzyme inhibitor complexes.
Bioorg.Med.Chem., 20, 2012
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4DPF
 | | BACE-1 in complex with a HEA-macrocyclic type inhibitor | | 分子名称: | Beta-secretase 1, N-[(4S,8E,11S)-4-[(1R)-1-hydroxy-2-{[3-(propan-2-yl)benzyl]amino}ethyl]-2,13-dioxo-11-phenyl-6-oxa-3,12-diazabicyclo[12.3.1]octadeca-1(18),8,14,16-tetraen-16-yl]-N-methylmethanesulfonamide | | 著者 | Lindberg, J, Borkakoti, N, Derbyshire, D. | | 登録日 | 2012-02-13 | | 公開日 | 2012-07-11 | | 最終更新日 | 2013-01-02 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Highly potent macrocyclic BACE-1 inhibitors incorporating a hydroxyethylamine core: design, synthesis and X-ray crystal structures of enzyme inhibitor complexes.
Bioorg.Med.Chem., 20, 2012
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4DJY
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4DJX
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4DJW
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4DJV
 | | Structure of BACE Bound to 2-imino-5-(3'-methoxy-[1,1'-biphenyl]-3-yl)-3-methyl-5-phenylimidazolidin-4-one | | 分子名称: | (2E,5R)-2-imino-5-(3'-methoxybiphenyl-3-yl)-3-methyl-5-phenylimidazolidin-4-one, Beta-secretase 1, L(+)-TARTARIC ACID | | 著者 | Strickland, C, Cumming, J. | | 登録日 | 2012-02-02 | | 公開日 | 2012-03-21 | | 最終更新日 | 2012-04-04 | | 実験手法 | X-RAY DIFFRACTION (1.73 Å) | | 主引用文献 | Structure based design of iminohydantoin BACE1 inhibitors: Identification of an orally available, centrally active BACE1 inhibitor.
Bioorg.Med.Chem.Lett., 22, 2012
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4DJU
 | | Structure of BACE Bound to 2-imino-3-methyl-5,5-diphenylimidazolidin-4-one | | 分子名称: | (2E)-2-imino-3-methyl-5,5-diphenylimidazolidin-4-one, Beta-secretase 1, L(+)-TARTARIC ACID | | 著者 | Strickland, C, Cumming, J. | | 登録日 | 2012-02-02 | | 公開日 | 2012-03-21 | | 最終更新日 | 2012-04-04 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Structure based design of iminohydantoin BACE1 inhibitors: Identification of an orally available, centrally active BACE1 inhibitor.
Bioorg.Med.Chem.Lett., 22, 2012
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4DI2
 | | Crystal structure of BACE1 in complex with hydroxyethylamine inhibitor 37 | | 分子名称: | (2R)-N-{(2S,3R)-4-{[(4'S)-6'-(2,2-dimethylpropyl)-3',4'-dihydrospiro[cyclobutane-1,2'-pyrano[2,3-b]pyridin]-4'-yl]amino}-3-hydroxy-1-[3-(1,3-thiazol-2-yl)phenyl]butan-2-yl}-2-methoxypropanamide, Beta-secretase 1, GLYCEROL | | 著者 | Whittington, D.A, Long, A.M. | | 登録日 | 2012-01-30 | | 公開日 | 2012-10-10 | | 最終更新日 | 2023-09-13 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Design and synthesis of potent, orally efficacious hydroxyethylamine derived beta-site amyloid precursor protein cleaving enzyme (BACE1) inhibitors.
J.Med.Chem., 55, 2012
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4DH6
 | | Structure of Bace-1 (Beta-Secretase) in Complex with (2R)-N-((2S,3R)-1-(benzo[d][1,3]dioxol-5-yl)-3-hydroxy-4-((S)-6'-neopentyl-3',4'-dihydrospiro[cyclobutane-1,2'-pyrano[2,3-b]pyridine]-4'-ylamino)butan-2-yl)-2-methoxypropanamide | | 分子名称: | (2R)-N-[(2S,3R)-1-(1,3-benzodioxol-5-yl)-4-{[(4'S)-6'-(2,2-dimethylpropyl)-3',4'-dihydrospiro[cyclobutane-1,2'-pyrano[2,3-b]pyridin]-4'-yl]amino}-3-hydroxybutan-2-yl]-2-methoxypropanamide, Beta-secretase 1, GLYCEROL, ... | | 著者 | Sickmier, E.A. | | 登録日 | 2012-01-27 | | 公開日 | 2012-04-18 | | 最終更新日 | 2013-07-03 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | Design and preparation of a potent series of hydroxyethylamine containing beta-secretase inhibitors that demonstrate robust reduction of central beta-amyloid.
J.Med.Chem., 55, 2012
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4D8C
 | | Crystal Structure of Human Beta Secretase in Complex with NVP-BXD552, derived from a co-crystallization experiment | | 分子名称: | (3S,4S,5R)-3-(4-amino-3-{[(2R)-3-ethoxy-1,1,1-trifluoropropan-2-yl]oxy}-5-fluorobenzyl)-5-[(3-tert-butylbenzyl)amino]tetrahydro-2H-thiopyran-4-ol 1,1-dioxide, Beta-secretase 1, SULFATE ION | | 著者 | Rondeau, J.M, Bourgier, E. | | 登録日 | 2012-01-10 | | 公開日 | 2012-11-21 | | 実験手法 | X-RAY DIFFRACTION (2.07 Å) | | 主引用文献 | Discovery of cyclic sulfone hydroxyethylamines as potent and selective beta-site APP-cleaving enzyme 1 (BACE1) inhibitors: structure based design and in vivo reduction of amyloid beta-peptides
J.Med.Chem., 55, 2012
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4D89
 | | Crystal Structure of Human Beta Secretase in Complex with NVP-BXD552, derived from a soaking experiment | | 分子名称: | (3S,4S,5R)-3-(4-amino-3-{[(2R)-3-ethoxy-1,1,1-trifluoropropan-2-yl]oxy}-5-fluorobenzyl)-5-[(3-tert-butylbenzyl)amino]tetrahydro-2H-thiopyran-4-ol 1,1-dioxide, Beta-secretase 1 | | 著者 | Rondeau, J.M, Bourgier, E. | | 登録日 | 2012-01-10 | | 公開日 | 2012-11-21 | | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | | 主引用文献 | Discovery of cyclic sulfone hydroxyethylamines as potent and selective beta-site APP-cleaving enzyme 1 (BACE1) inhibitors: structure based design and in vivo reduction of amyloid beta-peptides
J.Med.Chem., 55, 2012
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4D88
 | | Crystal Structure of Human Beta Secretase in Complex with NVP-BXQ490 | | 分子名称: | (3S,4S,5R)-3-{4-amino-3-fluoro-5-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]benzyl}-5-[(3-tert-butylbenzyl)amino]tetrahydro-2H-thiopyran-4-ol 1,1-dioxide, Beta-secretase 1 | | 著者 | Rondeau, J.M, Bourgier, E. | | 登録日 | 2012-01-10 | | 公開日 | 2012-11-21 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Discovery of cyclic sulfone hydroxyethylamines as potent and selective beta-site APP-cleaving enzyme 1 (BACE1) inhibitors: structure based design and in vivo reduction of amyloid beta-peptides
J.Med.Chem., 55, 2012
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4D85
 | | Crystal Structure of Human Beta Secretase in Complex with NVP-BVI151 | | 分子名称: | (3R,4S,5S)-3-[(3-tert-butylbenzyl)amino]-5-[(4,4,7'-trifluoro-1',2'-dihydrospiro[cyclohexane-1,3'-indol]-5'-yl)methyl]tetrahydro-2H-thiopyran-4-ol 1,1-dioxide, Beta-secretase 1, IODIDE ION | | 著者 | Rondeau, J.M, Bourgier, E. | | 登録日 | 2012-01-10 | | 公開日 | 2012-11-21 | | 実験手法 | X-RAY DIFFRACTION (2.65 Å) | | 主引用文献 | Discovery of cyclic sulfone hydroxyethylamines as potent and selective beta-site APP-cleaving enzyme 1 (BACE1) inhibitors: structure based design and in vivo reduction of amyloid beta-peptides
J.Med.Chem., 55, 2012
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4D83
 | | Crystal Structure of Human Beta Secretase in Complex with NVP-BUR436, derived from a co-crystallization experiment | | 分子名称: | (3R,4S,5S)-3-[(3-tert-butylbenzyl)amino]-5-{[3-(2,2-difluoroethyl)-1H-indol-5-yl]methyl}tetrahydro-2H-thiopyran-4-ol 1,1-dioxide, Beta-secretase 1 | | 著者 | Rondeau, J.M, Bourgier, E. | | 登録日 | 2012-01-10 | | 公開日 | 2012-11-21 | | 最終更新日 | 2017-11-15 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | Discovery of cyclic sulfone hydroxyethylamines as potent and selective beta-site APP-cleaving enzyme 1 (BACE1) inhibitors: structure based design and in vivo reduction of amyloid beta-peptides
J.Med.Chem., 55, 2012
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4CMS
 | | X-RAY ANALYSES OF ASPARTIC PROTEINASES IV. STRUCTURE AND REFINEMENT AT 2.2 ANGSTROMS RESOLUTION OF BOVINE CHYMOSIN | | 分子名称: | CHYMOSIN B | | 著者 | Newman, M, Frazao, C, Khan, G, Tickle, I.J, Blundell, T.L, Safro, M, Andreeva, N, Zdanov, A. | | 登録日 | 1991-11-01 | | 公開日 | 1991-11-07 | | 最終更新日 | 2017-11-29 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | X-ray analyses of aspartic proteinases. IV. Structure and refinement at 2.2 A resolution of bovine chymosin.
J.Mol.Biol., 221, 1991
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4CKU
 | | Three dimensional structure of plasmepsin II in complex with hydroxyethylamine-based inhibitor | | 分子名称: | 5-[1,1-bis(oxidanylidene)-1,2-thiazinan-2-yl]-N3-[(2S,3R)-4-[2-(3-methoxyphenyl)propan-2-ylamino]-3-oxidanyl-1-phenyl-butan-2-yl]-N1,N1-dipropyl-benzene-1,3-dicarboxamide, PLASMEPSIN-2 | | 著者 | Tars, K, Leitans, J, Jaudzems, K. | | 登録日 | 2014-01-08 | | 公開日 | 2014-06-18 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | | 主引用文献 | Plasmepsin Inhibitory Activity and Structure-Guided Optimization of a Potent Hydroxyethylamine-Based Antimalarial Hit.
Acs Med.Chem.Lett., 5, 2014
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4BFD
 | | CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH CHEMICAL LIGAND | | 分子名称: | BETA-SECRETASE 1, DIMETHYL SULFOXIDE, N-[3-[(1S,3S,6S)-5-azanyl-3-methyl-4-azabicyclo[4.1.0]hept-4-en-3-yl]-4-fluoranyl-phenyl]-5-chloranyl-pyridine-2-carbox amide, ... | | 著者 | Banner, D.W, Benz, J, Stihle, M. | | 登録日 | 2013-03-18 | | 公開日 | 2013-06-19 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | Bace1 Inhibitors: A Head Group Scan on a Series of Amides.
Bioorg.Med.Chem.Lett., 23, 2013
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4BFB
 | | BACE2 XAPERONE COMPLEX | | 分子名称: | 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, BETA-SECRETASE 2, XA4813 | | 著者 | Banner, D.W, Kuglstatter, A, Benz, J, Stihle, M, Ruf, A. | | 登録日 | 2013-03-18 | | 公開日 | 2013-05-29 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (2.21 Å) | | 主引用文献 | Mapping the Conformational Space Accessible to Bace2 Using Surface Mutants and Co-Crystals with Fab-Fragments, Fynomers, and Xaperones
Acta Crystallogr.,Sect.D, 69, 2013
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4BEL
 | | BACE2 XAPERONE COMPLEX | | 分子名称: | 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, BETA-SECRETASE 2, CHLORIDE ION, ... | | 著者 | Banner, D.W, Kuglstatter, A, Benz, J, Stihle, M, Ruf, A. | | 登録日 | 2013-03-11 | | 公開日 | 2013-05-29 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | | 主引用文献 | Mapping the Conformational Space Accessible to Bace2 Using Surface Mutants and Co-Crystals with Fab-Fragments, Fynomers, and Xaperones
Acta Crystallogr.,Sect.D, 69, 2013
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4BEK
 | | CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH CHEMICAL LIGAND | | 分子名称: | (4S)-4-(4-methoxyphenyl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine, BETA-SECRETASE 1, DIMETHYL SULFOXIDE, ... | | 著者 | Banner, D.W, Benz, J, Stihle, M. | | 登録日 | 2013-03-11 | | 公開日 | 2013-06-19 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (2.39 Å) | | 主引用文献 | Bace1 Inhibitors: A Head Group Scan on a Series of Amides.
Bioorg.Med.Chem.Lett., 23, 2013
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4B78
 | | Aminoimidazoles as BACE-1 Inhibitors: From De Novo Design to Ab- lowering in Brain | | 分子名称: | (3R,5R)-3-methoxy-5-(4-methoxyphenyl)-5-(3-pyridin-3-ylphenyl)-3,4-dihydropyrrol-2-amine, BETA-SECRETASE 1 | | 著者 | Gravenfors, Y, Blid, J, Ginman, T, Karlstrom, S, Kihlstrom, J, Kolmodin, K, Lindstrom, J, Berg, S, Kieseritzky, F, Slivo, C, Swahn, B, Viklund, J, Olsson, L, Johansson, P, Eketjall, S, Falting, J, Jeppsson, F, Stromberg, K, Janson, J, Rahm, F. | | 登録日 | 2012-08-16 | | 公開日 | 2013-06-26 | | 最終更新日 | 2013-07-03 | | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | | 主引用文献 | Core Refinement Toward Permeable Beta-Secretase (Bace-1) Inhibitors with Low Herg Activity.
J.Med.Chem., 56, 2013
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4B77
 | | Aminoimidazoles as BACE-1 Inhibitors: From De Novo Design to Ab- lowering in Brain | | 分子名称: | (5R)-5-(4-methoxyphenyl)-5-(3-pyrimidin-5-ylphenyl)-3,4-dihydropyrrol-2-amine, BETA-SECRETASE 1, DIMETHYL SULFOXIDE | | 著者 | Gravenfors, Y, Blid, J, Ginman, T, Karlstrom, S, Kihlstrom, J, Kolmodin, K, Lindstrom, J, Berg, S, Kieseritzky, F, Slivo, C, Swahn, B, Viklund, J, Olsson, L, Johansson, P, Eketjall, S, Falting, J, Jeppsson, F, Stromberg, K, Janson, J, Rahm, F. | | 登録日 | 2012-08-16 | | 公開日 | 2013-06-26 | | 最終更新日 | 2013-07-03 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Core Refinement Toward Permeable Beta-Secretase (Bace-1) Inhibitors with Low Herg Activity.
J.Med.Chem., 56, 2013
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4B72
 | | Aminoimidazoles as BACE-1 Inhibitors: From De Novo Design to Ab- lowering in Brain | | 分子名称: | (6R)-6-(4-methoxyphenyl)-2-methyl-6-(3-pyrimidin-5-ylphenyl)pyrrolo[3,4-d][1,3]thiazol-4-amine, BETA-SECRETASE 1 | | 著者 | Gravenfors, Y, Blid, J, Ginman, T, Karlstrom, S, Kihlstrom, J, Kolmodin, K, Lindstrom, J, Berg, S, Kieseritzky, F, Slivo, C, Swahn, B, Viklund, J, Olsson, L, Johansson, P, Eketjall, S, Falting, J, Jeppsson, F, Stromberg, K, Janson, J, Rahm, F. | | 登録日 | 2012-08-16 | | 公開日 | 2013-06-26 | | 最終更新日 | 2013-07-03 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | Core Refinement Toward Permeable Beta-Secretase (Bace-1) Inhibitors with Low Herg Activity.
J.Med.Chem., 56, 2013
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4B70
 | | Aminoimidazoles as BACE-1 Inhibitors: From De Novo Design to Ab- lowering in Brain | | 分子名称: | (2S)-2-[3-(3-chlorophenyl)phenyl]-2-methyl-5,6-dihydro-1,3-oxazin-4-amine, BETA-SECRETASE 1 | | 著者 | Gravenfors, Y, Blid, J, Ginman, T, Karlstrom, S, Kihlstrom, J, Kolmodin, K, Lindstrom, J, Berg, S, Kieseritzky, F, Slivo, C, Swahn, B, Viklund, J, Olsson, L, Johansson, P, Eketjall, S, Falting, J, Jeppsson, F, Stromberg, K, Janson, J, Rahm, F. | | 登録日 | 2012-08-16 | | 公開日 | 2013-06-26 | | 最終更新日 | 2013-07-03 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | Core Refinement Toward Permeable Beta-Secretase (Bace-1) Inhibitors with Low Herg Activity.
J.Med.Chem., 56, 2013
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