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PDB: 431 件
7DCZ
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BU of 7dcz by Molmil
Crystal Structure of BACE1 in complex with N-{3-[(4S)-2-amino-4-methyl-4H-1,3-thiazin-4-yl]-4- fluorophenyl}-5-cyanopyridine-2-carboxamide
分子名称: Beta-secretase 1, GLYCEROL, IODIDE ION, ...
著者Koriyama, Y, Hori, A, Ito, H, Yonezawa, S, Baba, Y, Tanimoto, N, Ueno, T, Yamamoto, S, Yamamoto, T, Asada, N, Morimoto, K, Einaru, S, Sakai, K, Kanazu, T, Matsuda, A, Yamaguchi, Y, Oguma, T, Timmers, M, Tritsmans, L, Kusakabe, K.I, Kato, A, Sakaguchi, G.
登録日2020-10-27
公開日2021-03-10
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Discovery of Atabecestat (JNJ-54861911): A Thiazine-Based beta-Amyloid Precursor Protein Cleaving Enzyme 1 Inhibitor Advanced to the Phase 2b/3 EARLY Clinical Trial.
J.Med.Chem., 64, 2021
5QD5
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BU of 5qd5 by Molmil
Crystal structure of BACE complex with BMC009
分子名称: (10S,12S)-17-chloro-12-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-10-methyl-7-oxa-2,13,18-triazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-14-one, 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 (2.3 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
3BUH
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BU of 3buh by Molmil
BACE-1 complexed with compound 4
分子名称: 4-(2-aminoethyl)-2-cyclohexylphenol, beta-secretase 1
著者Kuglstatter, A, Hennig, M.
登録日2008-01-02
公開日2008-03-11
最終更新日2021-11-10
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Tyramine fragment binding to BACE-1
Bioorg.Med.Chem.Lett., 18, 2008
2OHT
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BU of 2oht by Molmil
X-ray crystal structure of beta secretase complexed with compound 7
分子名称: Beta-secretase 1, DIMETHYL SULFOXIDE, IODIDE ION, ...
著者Patel, S.
登録日2007-01-10
公開日2007-03-13
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (2.3 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
6JSF
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BU of 6jsf by Molmil
Crystal Structure of BACE1 in complex with N-(3-((4S,5S)-2-amino-4-methyl-5-phenyl-5,6-dihydro-4H-1,3-thiazin-4-yl)-4-fluorophenyl)-5-(fluoromethoxy)pyrazine-2-carboxamide
分子名称: Beta-secretase 1, DIMETHYL SULFOXIDE, IODIDE ION, ...
著者Fujimoto, K, Matsuoka, E, Asada, N, Tadano, G, Yamamoto, T, Nakahara, K, Fuchino, K, Ito, H, Kanegawa, N, Moechars, D, Gijsen, H.J.M, Kusakabe, K.I.
登録日2019-04-08
公開日2019-08-28
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Structure-Based Design of Selective beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors: Targeting the Flap to Gain Selectivity over BACE2.
J.Med.Chem., 62, 2019
4KE0
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BU of 4ke0 by Molmil
Crystal structure of BACE1 in complex with hydroxyethylamine-macrocyclic inhibitor 13
分子名称: (3S)-3-[(1R)-2-{[(4S)-6-ethyl-3,4-dihydrospiro[chromene-2,1'-cyclobutan]-4-yl]amino}-1-hydroxyethyl]-4-azabicyclo[10.3.1]hexadeca-1(16),12,14-trien-5-one, Beta-secretase 1, GLYCEROL, ...
著者Whittington, D.A, Long, A.M, Li, V.
登録日2013-04-25
公開日2013-07-03
最終更新日2013-07-17
実験手法X-RAY DIFFRACTION (2.3 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
5QCZ
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BU of 5qcz by Molmil
Crystal structure of BACE complex with BMC015
分子名称: (4S)-4-{(S)-hydroxy[(3R,6R)-6-(methoxymethyl)morpholin-3-yl]methyl}-19-(methoxymethyl)-11-oxa-3,16-diazatricyclo[15.3.1.1~6,10~]docosa-1(21),6(22),7,9,17,19-hexaen-2-one, 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 (2.3 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
4LXM
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BU of 4lxm by Molmil
Crystal Structure of Human Beta Secretase in Complex with compound 12a
分子名称: (1S,3S,4S,5R)-3-{4-amino-3-fluoro-5-[(1,1,1,3,3,3-hexafluoropropan-2-yl)oxy]benzyl}-5-[(3-tert-butylbenzyl)amino]tetrahydro-2H-thiopyran-4-ol 1-oxide, Beta-secretase 1
著者Rondeau, J.M, Bourgier, E.
登録日2013-07-30
公開日2013-08-28
最終更新日2017-11-15
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Discovery of cyclic sulfoxide hydroxyethylamines as potent and selective beta-site APP-cleaving enzyme 1 (BACE1) inhibitors: structure based design and in vivo reduction of amyloid beta-peptides.
Bioorg.Med.Chem.Lett., 23, 2013
6JSG
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BU of 6jsg by Molmil
Crystal Structure of BACE1 in complex with N-{3-[(4S)-2-amino-4-methyl-5,6-dihydro-4H-1,3-thiazin-4-yl]-4-fluorophenyl}-5-chloropyridine-2-carboxamide
分子名称: Beta-secretase 1, GLYCEROL, IODIDE ION, ...
著者Fujimoto, K, Matsuoka, E, Asada, N, Tadano, G, Yamamoto, T, Nakahara, K, Fuchino, K, Ito, H, Kanegawa, N, Moechars, D, Gijsen, H.J.M, Kusakabe, K.I.
登録日2019-04-08
公開日2019-08-28
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Structure-Based Design of Selective beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors: Targeting the Flap to Gain Selectivity over BACE2.
J.Med.Chem., 62, 2019
2ZJI
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BU of 2zji by Molmil
Crystal structure of the human BACE1 catalytic domain in complex with N-[1-(2,6-dimethoxy-benzyl)-piperidin-4-yl]-4-mercapto-butyramide
分子名称: Beta-secretase 1, N-[1-(2,6-dimethoxybenzyl)piperidin-4-yl]-4-sulfanylbutanamide
著者Randal, M, Lam, M.B, Romanowski, M.J.
登録日2008-03-07
公開日2009-01-20
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Fragment-based discovery of novel BACE1 inhibitors using Tethering technology
To be Published
4BFD
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BU of 4bfd by Molmil
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
3BRA
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BU of 3bra by Molmil
BACE-1 complexed with compound 1
分子名称: 4-(2-aminoethyl)phenol, Beta-secretase 1
著者Kuglstatter, A, Hennig, M.
登録日2007-12-21
公開日2008-03-11
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Tyramine fragment binding to BACE-1
Bioorg.Med.Chem.Lett., 18, 2008
3BUF
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BU of 3buf by Molmil
BACE-1 complexed with compound 2
分子名称: 4-[(2R)-2-aminopropyl]phenol, Beta-secretase 1
著者Kuglstatter, A, Hennig, M.
登録日2008-01-02
公開日2008-03-11
最終更新日2021-11-10
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Tyramine fragment binding to BACE-1
Bioorg.Med.Chem.Lett., 18, 2008
2F3F
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BU of 2f3f by Molmil
Crystal Structure of the Bace complex with BDF488, a macrocyclic inhibitor
分子名称: (2R,4S)-N-BUTYL-4-HYDROXY-2-METHYL- 4-((E)-(4AS,12R,15S,17AS)-15-METHYL -14,17-DIOXO-2,3,4,4A,6,9,11,12,13, 14,15,16,17,17A-TETRADECAHYDRO-1H-5 ,10-DITHIA-1,13,16-TRIAZA-BENZOCYCL OPENTADECEN-12-YL)-BUTYRAMIDE, Beta-secretase 1
著者Rondeau, J.-M.
登録日2005-11-21
公開日2006-09-05
最終更新日2017-10-18
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Structure-based design and synthesis of macroheterocyclic peptidomimetic inhibitors of the aspartic protease beta-site amyloid precursor protein cleaving enzyme (BACE).
J.Med.Chem., 49, 2006
3CKP
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BU of 3ckp by Molmil
Crystal structure of BACE-1 in complex with inhibitor
分子名称: (4S)-N-[(1S,2R)-1-benzyl-3-{[3-(dimethylamino)benzyl]amino}-2-hydroxypropyl]-1-(3-methoxybenzyl)-2-oxoimidazolidine-4-carboxamide, Beta-secretase 1, CHLORIDE ION
著者Min, K.
登録日2008-03-16
公開日2008-06-03
最終更新日2021-11-10
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Synthesis, SAR, and X-ray structure of human BACE-1 inhibitors with cyclic urea derivatives
Bioorg.Med.Chem.Lett., 18, 2008
5QCS
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BU of 5qcs by Molmil
Crystal structure of BACE complex with BMC024
分子名称: (2R,4S)-N-BUTYL-4-HYDROXY-2-METHYL- 4-((E)-(4AS,12R,15S,17AS)-15-METHYL -14,17-DIOXO-2,3,4,4A,6,9,11,12,13, 14,15,16,17,17A-TETRADECAHYDRO-1H-5 ,10-DITHIA-1,13,16-TRIAZA-BENZOCYCL OPENTADECEN-12-YL)-BUTYRAMIDE, 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 (2.31 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
2OHU
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BU of 2ohu by Molmil
X-ray crystal structure of beta secretase complexed with compound 8b
分子名称: Beta-secretase 1, DIMETHYL SULFOXIDE, IODIDE ION, ...
著者Patel, S.
登録日2007-01-10
公開日2007-03-13
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (2.35 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
2ZHT
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BU of 2zht by Molmil
Crystal structure of BACE1 at pH 4.5
分子名称: Beta-secretase 1
著者Shimizu, H, Nukina, N.
登録日2008-02-08
公開日2008-04-22
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (2.35 Å)
主引用文献Crystal structure of an active form of BACE1, an enzyme responsible for amyloid beta protein production
Mol.Cell.Biol., 28, 2008
6NW3
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BU of 6nw3 by Molmil
BACE1 in complex with a macrocyclic inhibitor
分子名称: Beta-secretase 1, N-(2-methylpropyl)-N~2~-{[(4S)-17-[(methylsulfonyl)(propyl)amino]-2-oxo-3-azatricyclo[13.3.1.1~6,10~]icosa-1(19),6(20),7,9,15,17-hexaen-4-yl]methyl}-L-norleucinamide, SULFATE ION
著者Yen, Y.C, Ghosh, A.K, Mesecar, A.D.
登録日2019-02-05
公開日2019-10-09
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.352 Å)
主引用文献Development of an Efficient Enzyme Production and Structure-Based Discovery Platform for BACE1 Inhibitors.
Biochemistry, 58, 2019
3L3A
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BU of 3l3a by Molmil
Bace-1 with the aminopyridine Compound 32
分子名称: 4-(4-{1-[(6-aminopyridin-2-yl)methyl]-5-(2-chlorophenyl)-1H-pyrrol-2-yl}phenoxy)butanenitrile, Beta-secretase 1
著者Olland, A.M, Chopra, R.
登録日2009-12-16
公開日2010-04-28
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (2.362 Å)
主引用文献Novel pyrrolyl 2-aminopyridines as potent and selective human beta-secretase (BACE1) inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
4BEK
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BU of 4bek by Molmil
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
4K8S
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BU of 4k8s by Molmil
Hydroxyethylamine-based inhibitors of BACE1: P1-P3 macrocyclization can improve potency, selectivity, and cell activity
分子名称: (3S)-3-[(1R)-2-{[(4S)-6-ethyl-3,4-dihydrospiro[chromene-2,1'-cyclobutan]-4-yl]amino}-1-hydroxyethyl]-4-azabicyclo[11.3.1]heptadeca-1(17),13,15-trien-5-one, Beta-secretase 1
著者Jordan, S.R.
登録日2013-04-18
公開日2013-07-10
最終更新日2017-11-15
実験手法X-RAY DIFFRACTION (2.39 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
2ZHU
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BU of 2zhu by Molmil
Crystal structure of BACE1 at pH 5.0
分子名称: Beta-secretase 1
著者Shimizu, H, Nukina, N.
登録日2008-02-08
公開日2008-04-22
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Crystal structure of an active form of BACE1, an enzyme responsible for amyloid beta protein production
Mol.Cell.Biol., 28, 2008
3MSL
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BU of 3msl by Molmil
Fragment Based Discovery and Optimisation of BACE-1 Inhibitors
分子名称: (3S)-3-(2-amino-5-chloro-1H-benzimidazol-1-yl)-N-(cyclohexylmethyl)pentanamide, Beta-secretase 1, IODIDE ION
著者Smith, M, Madden, J, Barker, J.
登録日2010-04-29
公開日2010-07-14
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Fragment-based discovery and optimization of BACE1 inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
4D83
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BU of 4d83 by Molmil
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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