2ZE1
| X-ray structure of Bace-1 in complex with compound 6g | 分子名称: | 3-bromo-N-[4-[1-(2-carbamimidamido-2-oxo-ethyl)-5-phenyl-pyrrol-2-yl]phenyl]benzamide, Beta-secretase 1 | 著者 | Chopra, R, Olland, A. | 登録日 | 2007-12-05 | 公開日 | 2008-12-09 | 最終更新日 | 2011-07-13 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | Acylguanidine inhibitors of beta-secretase: optimization of the pyrrole ring substituents extending into the S1 and S3 substrate binding pockets. Bioorg.Med.Chem.Lett., 18, 2008
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2ZJJ
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2HM1
| Crystal Structure of human beta-secretase (BACE) in the presence of an inhibitor (2) | 分子名称: | Beta-secretase 1, N-{(1S)-2-({(1S,2R)-1-(3,5-DIFLUOROBENZYL)-3-[(3-ETHYLBENZYL)AMINO]-2-HYDROXYPROPYL}AMINO)-2-OXO-1-[(PENTYLSULFONYL)METHYL]ETHYL}NICOTINAMIDE | 著者 | Benson, T.E, Prince, D.B, Tomasselli, A.G, Emmons, T.L, Paddock, D.J. | 登録日 | 2006-07-10 | 公開日 | 2007-01-23 | 最終更新日 | 2017-10-18 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | Design of potent inhibitors of human beta-secretase. Part 2. Bioorg.Med.Chem.Lett., 17, 2007
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2QK5
| Structure of BACE1 bound to SCH626485 | 分子名称: | Beta-secretase 1, N'-{(1S,2R)-1-(3,5-DIFLUOROBENZYL)-2-HYDROXY-3-[(3-METHOXYBENZYL)AMINO]PROPYL}-5-METHYL-N,N-DIPROPYLISOPHTHALAMIDE | 著者 | Strickland, C.O, Iserloh, U. | 登録日 | 2007-07-10 | 公開日 | 2008-03-11 | 最終更新日 | 2017-10-18 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | Potent pyrrolidine- and piperidine-based BACE-1 inhibitors. Bioorg.Med.Chem.Lett., 18, 2008
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3IGB
| Bace-1 with Compound 3 | 分子名称: | 8,8-diphenyl-2,3,4,8-tetrahydroimidazo[1,5-a]pyrimidin-6-amine, Beta-secretase 1 | 著者 | Olland, A.M. | 登録日 | 2009-07-27 | 公開日 | 2009-11-03 | 最終更新日 | 2023-09-06 | 実験手法 | X-RAY DIFFRACTION (2.238 Å) | 主引用文献 | Aminoimidazoles as potent and selective human beta-secretase (BACE1) inhibitors J.Med.Chem., 52, 2009
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3QBH
| Structure based design, synthesis and SAR of cyclic hydroxyethylamine (HEA) BACE-1 inhibitors | 分子名称: | (4S)-4-(2-hydroxy-5-{[(3S,4S,5R)-4-hydroxy-1,1-dioxido-5-{[3-(propan-2-yl)benzyl]amino}tetrahydro-2H-thiopyran-3-yl]methyl}benzyl)-3-propyl-1,3-oxazolidin-2-one, Beta-secretase 1 | 著者 | Rondeau, J.M. | 登録日 | 2011-01-13 | 公開日 | 2011-03-23 | 最終更新日 | 2017-10-11 | 実験手法 | X-RAY DIFFRACTION (2.24 Å) | 主引用文献 | Structure based design, synthesis and SAR of cyclic hydroxyethylamine (HEA) BACE-1 inhibitors. Bioorg.Med.Chem.Lett., 21, 2011
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3IND
| Bace1 with the aminohydantoin Compound 29 | 分子名称: | (5S)-2-amino-3-methyl-5-phenyl-5-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]-3,5-dihydro-4H-imidazol-4-one, Beta-secretase 1 | 著者 | Olland, A.M, Chopra, R. | 登録日 | 2009-08-12 | 公開日 | 2010-03-02 | 最終更新日 | 2023-09-06 | 実験手法 | X-RAY DIFFRACTION (2.246 Å) | 主引用文献 | Design and synthesis of 5,5'-disubstituted aminohydantoins as potent and selective human beta-secretase (BACE1) inhibitors. J.Med.Chem., 53, 2010
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3WB4
| Crystal Structure of beta secetase in complex with 2-amino-3,6-dimethyl-6-(2-phenylethyl)-3,4,5,6-tetrahydropyrimidin-4-one | 分子名称: | (6R)-2-amino-3,6-dimethyl-6-(2-phenylethyl)-5,6-dihydropyrimidin-4(3H)-one, Beta-secretase 1, GLYCEROL, ... | 著者 | Yonezawa, S, Fujiwara, K, Yamamoto, T, Hattori, K, Yamakawa, H, Muto, C, Hosono, M, Tanaka, Y, Nakano, T, Takemoto, H, Arisawa, M, Shuto, S. | 登録日 | 2013-05-13 | 公開日 | 2013-10-02 | 最終更新日 | 2017-11-22 | 実験手法 | X-RAY DIFFRACTION (2.25 Å) | 主引用文献 | Conformational restriction approach to beta-secretase (BACE1) inhibitors III: Effective investigation of the binding mode by combinational use of X-ray analysis, isothermal titration calorimetry and theoretical calculations Bioorg.Med.Chem., 21, 2013
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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
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2OF0
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2OHR
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3K5F
| Human BACE-1 COMPLEX WITH AYH011 | 分子名称: | (1R,3S)-3-[1-(acetylamino)-1-methylethyl]-N-[(1S,2S,4R)-1-benzyl-5-(butylamino)-2-hydroxy-4-methyl-5-oxopentyl]cyclohexanecarboxamide, Beta-secretase 1 | 著者 | Rondeau, J.-M. | 登録日 | 2009-10-07 | 公開日 | 2010-05-05 | 最終更新日 | 2017-11-01 | 実験手法 | X-RAY DIFFRACTION (2.25 Å) | 主引用文献 | Structure-based design and synthesis of novel P2/P3 modified, non-peptidic beta-secretase (BACE-1) inhibitors. Bioorg.Med.Chem.Lett., 20, 2010
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1YM4
| Crystal structure of human beta secretase complexed with NVP-AMK640 | 分子名称: | Beta-secretase 1, NVP-AMK640 INHIBITOR | 著者 | Hanessian, S, Yun, H, Hou, Y, Yang, G, Bayrakdarian, M, Therrien, E, Moitessier, N, Roggo, S, Veenstra, S. | 登録日 | 2005-01-20 | 公開日 | 2006-01-17 | 最終更新日 | 2023-11-15 | 実験手法 | X-RAY DIFFRACTION (2.25 Å) | 主引用文献 | Structure-based design, synthesis, and memapsin 2 (BACE) inhibitory activity of carbocyclic and heterocyclic peptidomimetics J.Med.Chem., 48, 2005
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5QCV
| Crystal structure of BACE complex with BMC023 | 分子名称: | (10S,13S)-13-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-9,10-dimethyl-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(19),15,17-triene-8,11-dione, Beta-secretase 1 | 著者 | Rondeau, J.M, Shao, C, Yang, H, Burley, S.K. | 登録日 | 2017-12-01 | 公開日 | 2020-06-03 | 最終更新日 | 2021-02-10 | 実験手法 | X-RAY DIFFRACTION (2.25 Å) | 主引用文献 | D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J.Comput.Aided Mol.Des., 34, 2020
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4J1F
| CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH 5-Cyano-pyridine-2-carboxylic acid [3-((4S,6S)-2-amino-4-methyl-6-trifluoromethyl-5,6-dihydro-4H-[1,3]oxazin-4-yl)-4-fluoro-phenyl]-amide | 分子名称: | Beta-secretase 1, DIMETHYL SULFOXIDE, N-{3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide, ... | 著者 | Kuglstatter, A, Stihle, M. | 登録日 | 2013-02-01 | 公開日 | 2013-05-01 | 最終更新日 | 2017-11-15 | 実験手法 | X-RAY DIFFRACTION (2.25 Å) | 主引用文献 | beta-Secretase (BACE1) Inhibitors with High In Vivo Efficacy Suitable for Clinical Evaluation in Alzheimer s Disease J.Med.Chem., 56, 2013
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3HVG
| Structure of bace (beta secretase) in Complex with EV0 | 分子名称: | 2-amino-6-propylpyrimidin-4(3H)-one, Beta-secretase 1, GLYCEROL | 著者 | Godemann, R, Madden, J, Kramer, J, Smith, M.A, Barker, J, Ebneth, A. | 登録日 | 2009-06-16 | 公開日 | 2009-11-03 | 最終更新日 | 2023-11-01 | 実験手法 | X-RAY DIFFRACTION (2.26 Å) | 主引用文献 | Fragment-Based Discovery of BACE1 Inhibitors Using Functional Assays Biochemistry, 48, 2009
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4K9H
| Bace-1 inhibitor complex | 分子名称: | 1-cyclopentyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-{[3-(trifluoromethyl)benzyl]amino}butan-2-yl]-6-oxo-5-(2-oxopyrrolidin-1-yl)-1,6-dihydropyridine-3-carboxamide, Beta-secretase 1 | 著者 | Jordan, S.R. | 登録日 | 2013-04-19 | 公開日 | 2013-07-10 | 最終更新日 | 2013-07-17 | 実験手法 | X-RAY DIFFRACTION (2.29 Å) | 主引用文献 | Hydroxyethylamine-based inhibitors of BACE1: P1-P3 macrocyclization can improve potency, selectivity, and cell activity. Bioorg.Med.Chem.Lett., 23, 2013
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5IE1
| Crystal structure of BACE1 in complex with 3-(2-amino-6-(o-tolyl)quinolin-3-yl)-N-(3,3-dimethylbutyl)propanamide | 分子名称: | 3-[2-amino-6-(2-methylphenyl)quinolin-3-yl]-N-(3,3-dimethylbutyl)propanamide, Beta-secretase 1, GLYCEROL, ... | 著者 | Jordan, J.B, Whittington, D.A, Bartberger, M.D, Sickmier, E.A, Chen, K, Cheng, Y, Judd, T. | 登録日 | 2016-02-24 | 公開日 | 2016-03-30 | 最終更新日 | 2024-04-03 | 実験手法 | X-RAY DIFFRACTION (2.298 Å) | 主引用文献 | Fragment-Linking Approach Using (19)F NMR Spectroscopy To Obtain Highly Potent and Selective Inhibitors of beta-Secretase. J.Med.Chem., 59, 2016
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3QI1
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7D36
| Crystal Structure of BACE1 in complex with N-{3-[(3S)-1-amino-5-fluoro-3-methyl-3,4-dihydro-2,6-naphthyridin-3-yl]-4-fluorophenyl}-5-cyano-3-methylpyridine-2-carboxamide | 分子名称: | Beta-secretase 1, GLYCEROL, IODIDE ION, ... | 著者 | Nakahara, K, Mitsuoka, Y, Kasuya, S, Yamamoto, T, Yamamoto, S, Ito, H, Kido, Y, Kusakabe, K.I. | 登録日 | 2020-09-18 | 公開日 | 2021-07-28 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | Balancing potency and basicity by incorporating fluoropyridine moieties: Discovery of a 1-amino-3,4-dihydro-2,6-naphthyridine BACE1 inhibitor that affords robust and sustained central A beta reduction. Eur.J.Med.Chem., 216, 2021
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5YGY
| Crystal Structure of BACE1 in complex with (S)-N-(3-(2-amino-6-(fluoromethyl)-4 -methyl-4H-1,3-oxazin-4-yl)-4-fluorophenyl)-5-cyanopicolinamide | 分子名称: | Beta-secretase 1, GLYCEROL, IODIDE ION, ... | 著者 | Fuchino, K, Mitsuoka, Y, Masui, M, Kurose, N, Yoshida, S, Komano, K, Yamamoto, T, Ogawa, M, Unemura, C, Hosono, M, Ito, H, Sakaguchi, G, Ando, S, Ohnishi, S, Kido, Y, Fukushima, T, Miyajima, H, Hiroyama, S, Koyabu, K, Dhuyvetter, D, Borghys, H, Gijsen, H, Yamano, Y, Iso, Y, Kusakabe, K. | 登録日 | 2017-09-27 | 公開日 | 2018-05-23 | 最終更新日 | 2023-11-22 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | Rational Design of Novel 1,3-Oxazine Based beta-Secretase (BACE1) Inhibitors: Incorporation of a Double Bond To Reduce P-gp Efflux Leading to Robust A beta Reduction in the Brain J. Med. Chem., 61, 2018
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3IN4
| Bace1 with Compound 38 | 分子名称: | (5S)-2-amino-5-(2,6-diethylpyridin-4-yl)-3-methyl-5-(3-pyrimidin-5-ylphenyl)-3,5-dihydro-4H-imidazol-4-one, Beta-secretase 1 | 著者 | Olland, A.M. | 登録日 | 2009-08-11 | 公開日 | 2010-01-19 | 最終更新日 | 2011-07-13 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | Di-substituted pyridinyl aminohydantoins as potent and highly selective human beta-secretase (BACE1) inhibitors. Bioorg.Med.Chem., 18, 2010
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3RU1
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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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4FRI
| Crystal structure of BACE1 in complex with biarylspiro aminooxazoline 6 | 分子名称: | (4R)-4-[3-(2-fluoropyridin-3-yl)phenyl]-4-(4-methoxyphenyl)-4,5-dihydro-1,3-oxazol-2-amine, Beta-secretase 1, DIMETHYL SULFOXIDE, ... | 著者 | Whittington, D.A, Long, A.M. | 登録日 | 2012-06-26 | 公開日 | 2012-09-12 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | Structure- and Property-Based Design of Aminooxazoline Xanthenes as Selective, Orally Efficacious, and CNS Penetrable BACE Inhibitors for the Treatment of Alzheimer's Disease. J.Med.Chem., 55, 2012
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