5OZI
 
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5OZT
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5P06
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2PH6
 | | Crystal Structure of Human Beta Secretase Complexed with inhibitor | | 分子名称: | 3-({[(1R)-1-(4-FLUOROPHENYL)ETHYL]AMINO}CARBONYL)-5-[METHYL(METHYLSULFONYL)AMINO]BENZYL ALPHA-METHYL-D-PHENYLALANINATE, Beta-secretase 1, SULFATE ION | | 著者 | Munshi, S. | | 登録日 | 2007-04-10 | | 公開日 | 2007-06-05 | | 最終更新日 | 2023-08-30 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Design, synthesis, and SAR of macrocyclic tertiary carbinamine BACE-1 inhibitors.
Bioorg.Med.Chem.Lett., 17, 2007
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2P4J
 | | Crystal structure of beta-secretase bond to an inhibitor with Isophthalamide Derivatives at P2-P3 | | 分子名称: | Beta-secretase 1, N-[(1S,2S,4R)-2-HYDROXY-1-ISOBUTYL-5-({(1S)-1-[(ISOPROPYLAMINO)CARBONYL]-2-METHYLPROPYL}AMINO)-4-METHYL-5-OXOPENTYL]-5-[METHYL(METHYLSULFONYL)AMINO]-N'-[(1R)-1-PHENYLETHYL]ISOPHTHALAMIDE | | 著者 | Hong, L, Ghosh, A.K, Tang, J. | | 登録日 | 2007-03-12 | | 公開日 | 2007-07-24 | | 最終更新日 | 2023-08-30 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | Design, synthesis, and X-ray structure of potent memapsin 2 (beta-secretase) inhibitors with isophthalamide derivatives as the P2-P3-ligands.
J.Med.Chem., 50, 2007
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3OHH
 | | Crystal structure of beta-site app-cleaving enzyme 1 (bace-wt) complex with bms-681889 aka n~1~-butyl-5-cyano- n~3~-((1s,2r)-1-(3,5-difluorobenzyl)-2-hydroxy-3-((3- methoxybenzyl)amino)propyl)-n~1~-methyl-1h-indole-1,3- dicarboxamide | | 分子名称: | Beta-secretase 1, GLYCEROL, N~1~-butyl-5-cyano-N~3~-{(1S,2R)-1-(3,5-difluorobenzyl)-2-hydroxy-3-[(3-methoxybenzyl)amino]propyl}-N~1~-methyl-1H-indole-1,3-dicarboxamide, ... | | 著者 | Muckelbauer, J.K. | | 登録日 | 2010-08-17 | | 公開日 | 2011-04-06 | | 最終更新日 | 2017-11-08 | | 実験手法 | X-RAY DIFFRACTION (2.01 Å) | | 主引用文献 | Synthesis and SAR of indole-and 7-azaindole-1,3-dicarboxamide hydroxyethylamine inhibitors of BACE-1.
Bioorg.Med.Chem.Lett., 21, 2011
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2PH8
 | | Crystal Structure of Human Beta Secretase Complexed with inhibitor | | 分子名称: | Beta-secretase 1, N-[(5R,14R)-5-AMINO-5,14-DIMETHYL-4-OXO-3-OXA-18-AZATRICYCLO[15.3.1.1~7,11~]DOCOSA-1(21),7(22),8,10,17,19-HEXAEN-19-YL]-N-METHYLMETHANESULFONAMIDE, SULFATE ION | | 著者 | Munshi, S. | | 登録日 | 2007-04-10 | | 公開日 | 2008-04-22 | | 最終更新日 | 2023-08-30 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Strategies toward improving the brain penetration of macrocyclic tertiary carbinamine BACE-1 inhibitors.
Bioorg.Med.Chem.Lett., 17, 2007
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3OHF
 | | Crystal structure of beta-site app-cleaving enzyme 1 (BACE-WT) complex with bms-655295 aka n~3~-((1s,2r)-1- benzyl-2-hydroxy-3-((3-methoxybenzyl)amino)propyl)-n~1~, n~1~-dibutyl-1h-indole-1,3-dicarboxamide | | 分子名称: | Beta-secretase 1, GLYCEROL, IODIDE ION, ... | | 著者 | Muckelbauer, J.K. | | 登録日 | 2010-08-17 | | 公開日 | 2011-04-06 | | 最終更新日 | 2017-03-01 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Synthesis and SAR of indole-and 7-azaindole-1,3-dicarboxamide hydroxyethylamine inhibitors of BACE-1.
Bioorg.Med.Chem.Lett., 21, 2011
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3OWN
 | | Potent macrocyclic renin inhibitors | | 分子名称: | (2S,4S)-4-hydroxy-2-(1-methylethyl)-4-[(4R,13S)-18-[methyl(methylsulfonyl)amino]-2,15-dioxo-4-phenyl-11-oxa-3,14-diazatricyclo[14.3.1.1~5,9~]henicosa-1(20),5(21),6,8,16,18-hexaen-13-yl]-N-(2-methylpropyl)butanamide, (2S,4S)-4-hydroxy-2-(1-methylethyl)-4-[(4S,13S)-18-[methyl(methylsulfonyl)amino]-2,15-dioxo-4-phenyl-11-oxa-3,14-diazatricyclo[14.3.1.1~5,9~]henicosa-1(20),5(21),6,8,16,18-hexaen-13-yl]-N-(2-methylpropyl)butanamide, ACETATE ION, ... | | 著者 | Borkakoti, N, Derbyshire, D. | | 登録日 | 2010-09-20 | | 公開日 | 2010-12-15 | | 最終更新日 | 2011-07-13 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Design and synthesis of potent macrocyclic renin inhibitors.
Bioorg.Med.Chem.Lett., 21, 2011
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3PB5
 | | Endothiapepsin in complex with a fragment | | 分子名称: | Endothiapepsin, GLYCEROL, N-methyl-1-[5-(pyridin-3-yloxy)furan-2-yl]methanamine | | 著者 | Koester, H, Heine, A, Klebe, G. | | 登録日 | 2010-10-20 | | 公開日 | 2011-10-19 | | 最終更新日 | 2018-03-07 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | A small nonrule of 3 compatible fragment library provides high hit rate of endothiapepsin crystal structures with various fragment chemotypes.
J.Med.Chem., 54, 2011
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3OQK
 | | Crystal Structure Analysis of Renin-indole-piperazin inhibitor complexes | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-phenoxy-1-phenyl-3-(piperazin-1-ylcarbonyl)-1H-indole, GLYCEROL, ... | | 著者 | Bocskei, Z. | | 登録日 | 2010-09-03 | | 公開日 | 2010-10-27 | | 最終更新日 | 2020-07-29 | | 実験手法 | X-RAY DIFFRACTION (2.9 Å) | | 主引用文献 | Discovery and optimization of a new class of potent and non-chiral indole-3-carboxamide-based renin inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
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3LZY
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2NR6
 | | Crystal structure of the complex of antibody and the allergen Bla g 2 | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Antibody heavy chain, ... | | 著者 | Li, M, Gustchina, A, Wlodawer, A, Pomes, A, Wunschmann, S. | | 登録日 | 2006-11-01 | | 公開日 | 2008-02-19 | | 最終更新日 | 2023-08-30 | | 実験手法 | X-RAY DIFFRACTION (2.81 Å) | | 主引用文献 | Crystal structure of a dimerized cockroach allergen Bla g 2 complexed with a monoclonal antibody.
J.Biol.Chem., 283, 2008
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2OF0
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2OHR
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3OOT
 | | Crystal Structure Analysis of Renin-indole-piperazin inhibitor complexes | | 分子名称: | 2-(3-fluoro-2-methylbenzyl)-4-methyl-1-phenyl-3-(piperazin-1-ylcarbonyl)-1H-indol-5-ol, 2-acetamido-2-deoxy-beta-D-glucopyranose, Renin | | 著者 | Bocskei, Z. | | 登録日 | 2010-08-31 | | 公開日 | 2010-10-27 | | 最終更新日 | 2020-07-29 | | 実験手法 | X-RAY DIFFRACTION (2.55 Å) | | 主引用文献 | Discovery and optimization of a new class of potent and non-chiral indole-3-carboxamide-based renin inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
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3N4L
 | | BACE-1 in complex with ELN380842 | | 分子名称: | Beta-secretase 1, N-[(1S,2R)-1-(3,5-difluorobenzyl)-2-hydroxy-3-({1-[3-(1H-pyrazol-1-yl)phenyl]cyclohexyl}amino)propyl]acetamide | | 著者 | Yao, N.H. | | 登録日 | 2010-05-21 | | 公開日 | 2010-11-24 | | 最終更新日 | 2023-09-06 | | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | | 主引用文献 | Improving the permeability of the hydroxyethylamine BACE-1 inhibitors: structure-activity relationship of P2' substituents.
Bioorg.Med.Chem.Lett., 20, 2010
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3OOZ
 | | Bace1 in complex with the aminohydantoin Compound 102 | | 分子名称: | (5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[4-fluoro-3-(5-fluoropent-1-yn-1-yl)phenyl]-3-methyl-3,5-dihydro-4H-imidazol-4-one, Beta-secretase 1 | | 著者 | Olland, A.M. | | 登録日 | 2010-08-31 | | 公開日 | 2011-08-31 | | 最終更新日 | 2023-09-06 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Design and Synthesis of Aminohydantoins as Potent and Selective Human beta-Secretase (BACE1) Inhibitors with Enhanced Brain Permeability
Bioorg.Med.Chem.Lett., 20, 2010
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2Q11
 | | Structure of BACE complexed to compound 1 | | 分子名称: | 3-(2-AMINO-6-BENZOYLQUINAZOLIN-3(4H)-YL)-N-CYCLOHEXYL-N-METHYLPROPANAMIDE, Beta-secretase 1 | | 著者 | Sharff, A.J. | | 登録日 | 2007-05-23 | | 公開日 | 2007-08-14 | | 最終更新日 | 2021-10-20 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | 2-Amino-3,4-dihydroquinazolines as inhibitors of BACE-1 (beta-Site APP cleaving enzyme): Use of structure based design to convert a micromolar hit into a nanomolar lead.
J.Med.Chem., 50, 2007
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3OQF
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2Q15
 | | Structure of BACE complexed to compound 3a | | 分子名称: | (4S)-4-(2-AMINO-6-PHENOXYQUINAZOLIN-3(4H)-YL)-N,4-DICYCLOHEXYL-N-METHYLBUTANAMIDE, Beta-secretase 1 | | 著者 | Sharff, A.J. | | 登録日 | 2007-05-23 | | 公開日 | 2007-08-14 | | 最終更新日 | 2021-10-20 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | 2-Amino-3,4-dihydroquinazolines as inhibitors of BACE-1 (beta-Site APP cleaving enzyme): Use of structure based design to convert a micromolar hit into a nanomolar lead.
J.Med.Chem., 50, 2007
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3PBD
 | | Endothiapepsin in complex with a fragment | | 分子名称: | 1H-isoindol-3-amine, Endothiapepsin, GLYCEROL | | 著者 | Koester, H, Heine, A, Klebe, G. | | 登録日 | 2010-10-20 | | 公開日 | 2011-10-19 | | 最終更新日 | 2023-09-06 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | A small nonrule of 3 compatible fragment library provides high hit rate of endothiapepsin crystal structures with various fragment chemotypes.
J.Med.Chem., 54, 2011
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2QU3
 | | BACE1 with Compound 2 | | 分子名称: | Beta-secretase 1, N-[amino(imino)methyl]-2-[2-(2-chlorophenyl)-4-(4-propoxyphenyl)-3-thienyl]acetamide | | 著者 | Chopra, R. | | 登録日 | 2007-08-03 | | 公開日 | 2008-08-05 | | 最終更新日 | 2011-07-13 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Thiophene substituted acylguanidines as BACE1 inhibitors.
Bioorg.Med.Chem.Lett., 17, 2007
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2QZW
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2QP8
 | | Structure of BACE Bound to SCH734723 | | 分子名称: | Beta-secretase 1, D(-)-TARTARIC ACID, N'-{(1S,2R)-1-(3,5-DIFLUOROBENZYL)-2-[(2R,4S)-4-ETHOXYPIPERIDIN-2-YL]-2-HYDROXYETHYL}-5-METHYL-N,N-DIPROPYLISOPHTHALAMIDE | | 著者 | Strickland, C.O, Iserloh, U. | | 登録日 | 2007-07-23 | | 公開日 | 2008-03-11 | | 最終更新日 | 2017-10-25 | | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | | 主引用文献 | Potent pyrrolidine- and piperidine-based BACE-1 inhibitors.
Bioorg.Med.Chem.Lett., 18, 2008
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