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PDB: 431 件
5CLM
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1,4-Oxazine BACE1 inhibitors
分子名称: Beta-secretase 1, CHLORIDE ION, IODIDE ION, ...
著者Rombouts, F, Tresadern, G, Delgado, O, Martinez Lamenca, C, Van Gool, M, Garcia-Molina, A, Alonso De Diego, S, Oehlrich, D, Prokopcova, H, Alonso, J.M, Austin, N, Borghys, H, Van Brandt, S, Surkyn, M, De Cleyn, M, Vos, A, Alexander, R, MacDonald, G, Moechars, D, Trabanco, A, Gijsen, H.
登録日2015-07-16
公開日2015-09-30
最終更新日2015-11-04
実験手法X-RAY DIFFRACTION (2.61 Å)
主引用文献1,4-Oxazine beta-Secretase 1 (BACE1) Inhibitors: From Hit Generation to Orally Bioavailable Brain Penetrant Leads.
J.Med.Chem., 58, 2015
4IVS
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BU of 4ivs by Molmil
Crystal structure of BACE1 with its inhibitor
分子名称: Beta-secretase 1, N-{N-[4-(acetylamino)-3,5-dichlorobenzyl]carbamimidoyl}-2-(6-cyano-1H-indol-1-yl)acetamide
著者Chen, T.T, Li, L, Chen, W.Y, Xu, Y.C.
登録日2013-01-23
公開日2013-11-13
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (2.636 Å)
主引用文献Virtual screening and structure-based discovery of indole acylguanidines as potent beta-secretase (BACE1) inhibitors
Molecules, 18, 2013
4FSE
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BU of 4fse by Molmil
crystal structure of beta-site app-cleaving enzyme 1 (bace-wt) complex with N-(N-(4-amino-3,5- dichlorobenzyl)carbamimidoyl)-3-(4-methoxyphenyl)-5- methyl-4-isothiazolecarboxamide
分子名称: Beta-secretase 1, IODIDE ION, N-[N-(4-amino-3,5-dichlorobenzyl)carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carboxamide
著者Muckelbauer, J.K.
登録日2012-06-27
公開日2012-10-10
最終更新日2019-07-17
実験手法X-RAY DIFFRACTION (2.65 Å)
主引用文献Acyl guanidine inhibitors of beta-secretase (BACE-1): optimization of a micromolar hit to a nanomolar lead via iterative solid- and solution-phase library synthesis
J.Med.Chem., 55, 2012
4D85
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BU of 4d85 by Molmil
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
2OHL
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BU of 2ohl by Molmil
X-ray crystal structure of beta secretase complexed with 2-aminoquinoline
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 (2.65 Å)
主引用文献Application of fragment screening by X-ray crystallography to beta-Secretase.
J.Med.Chem., 50, 2007
3RVI
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BU of 3rvi by Molmil
Structure of Bace-1 (Beta-Secretase) in Complex with 2-((2-Amino-6-o-tolylquinolin-3-yl)methyl)-N-(cyclohexylmethyl)pentanamide
分子名称: (2R)-2-{[2-amino-6-(2-methylphenyl)quinolin-3-yl]methyl}-N-(cyclohexylmethyl)pentanamide, Beta-secretase 1, GLYCEROL, ...
著者Sickmier, E.A.
登録日2011-05-06
公開日2011-08-31
実験手法X-RAY DIFFRACTION (2.65 Å)
主引用文献From Fragment Screening to In Vivo Efficacy: Optimization of a Series of 2-Aminoquinolines as Potent Inhibitors of Beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1).
J.Med.Chem., 54, 2011
3H0B
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BU of 3h0b by Molmil
Discovery of aminoheterocycles as a novel beta-secretase inhibitor class
分子名称: 4-[(1S)-1-(3-fluoro-4-methoxyphenyl)-2-(2-methoxy-5-nitrophenyl)ethyl]-1H-imidazol-2-amine, Beta-secretase 1
著者Allison, T.J.
登録日2009-04-08
公開日2009-07-07
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献Discovery of aminoheterocycles as a novel beta-secretase inhibitor class: pH dependence on binding activity part 1.
Bioorg.Med.Chem.Lett., 19, 2009
2ZHS
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BU of 2zhs by Molmil
Crystal structure of BACE1 at pH 4.0
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 (2.7 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
5QCO
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Crystal structure of BACE complex with BMC016
分子名称: (4S)-19-acetyl-4-[(1R)-1-hydroxy-2-({1-[3-(propan-2-yl)phenyl]cyclopropyl}amino)ethyl]-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 (2.7 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
3CKR
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BU of 3ckr by Molmil
Crystal structure of BACE-1 in complex with inhibitor
分子名称: (4S)-1,4-dibenzyl-N-[(1S,2R)-1-benzyl-3-{[3-(dimethylamino)benzyl]amino}-2-hydroxypropyl]-2-oxoimidazolidine-4-carboxamide, Beta-secretase 1
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 (2.7 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
3RTH
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Structure of Bace-1 (Beta-Secretase) in Complex with 6-(2-(3,3-Dimethylbut-1-ynyl)phenyl)quinolin-2-amine
分子名称: 6-[2-(3,3-dimethylbut-1-yn-1-yl)phenyl]quinolin-2-amine, Beta-secretase 1, IODIDE ION
著者Sickmier, E.A.
登録日2011-05-03
公開日2011-08-31
最終更新日2017-11-08
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献From Fragment Screening to In Vivo Efficacy: Optimization of a Series of 2-Aminoquinolines as Potent Inhibitors of Beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1).
J.Med.Chem., 54, 2011
3RTN
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Structure of Bace-1 (Beta-Secretase) in Complex with 3-(2-Amino-6-o-tolylquinolin-3-yl)-N-cyclohexylpropanamide
分子名称: 3-[2-amino-6-(2-methylphenyl)quinolin-3-yl]-N-cyclohexylpropanamide, Beta-secretase 1, GLYCEROL, ...
著者Sickmier, E.A.
登録日2011-05-03
公開日2011-08-31
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献From Fragment Screening to In Vivo Efficacy: Optimization of a Series of 2-Aminoquinolines as Potent Inhibitors of Beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1).
J.Med.Chem., 54, 2011
3N4L
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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
2OHM
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BU of 2ohm by Molmil
X-ray crystal structure of beta secretase complexed with N~3~-benzylpyridine-2,3-diamine
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 (2.7 Å)
主引用文献Application of fragment screening by X-ray crystallography to beta-Secretase.
J.Med.Chem., 50, 2007
2ZJN
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BU of 2zjn by Molmil
Crystal structure of the human BACE1 catalytic domain in complex with N-[1-(5-chloro-2-isopropoxy-3-methoxy-benzyl)-piperidin-4-yl]-2-(2-methyl-4-sulfamoyl-phenoxy)-acetamide
分子名称: Beta-secretase 1, N-{1-[5-chloro-3-methoxy-2-(1-methylethoxy)benzyl]piperidin-4-yl}-2-(2-methyl-4-sulfamoylphenoxy)acetamide
著者Randal, M, Lam, M.B, Fahr, B.T, 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 (2.7 Å)
主引用文献Fragment-based discovery of novel BACE1 inhibitors using Tethering technology
To be Published
3UDQ
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Crystal Structure of BACE with Compound 13
分子名称: (4S)-6-bromo-1,1-dioxido-3,4-dihydro-2H-thiochromen-4-yl (3S,5'R)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxylate, Beta-secretase 1
著者Efremov, I.V, Vajdos, F.F, Borzilleri, K, Capetta, S, Dorff, P, Dutra, J, Mansour, M, Oborski, C, O'Connell, T, O'Sullivan, T.J, Pandit, J, Wang, H, Withka, J.
登録日2011-10-28
公開日2012-04-18
最終更新日2018-04-04
実験手法X-RAY DIFFRACTION (2.73 Å)
主引用文献Discovery and optimization of a novel spiropyrrolidine inhibitor of {beta}-secretase (BACE1) through fragment-based drug design.
J.Med.Chem., 55, 2012
4TRY
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BU of 4try by Molmil
Structure of BACE1 complex with a HEA-type inhibitor
分子名称: Beta-secretase 1, GLU-ILE-TIH-THC-NVA
著者Akaji, K, Teruya, K, Akiyama, T, Sanjho, A, Yamashita, E, Nakagawa, A.
登録日2014-06-18
公開日2015-07-29
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (2.75 Å)
主引用文献Structure of BACE1 complex with an anti-HMC-type inhibitor
to be published
2VA5
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X-ray crystal structure of beta secretase complexed with compound 8c
分子名称: 2-amino-6-[2-(1H-indol-6-yl)ethyl]pyrimidin-4(3H)-one, BETA-SECRETASE 1 ., IODIDE ION
著者Edwards, P.D, Albert, J.S, Sylvester, M, Aharony, D, Andisik, D, Callaghan, O, Campbell, J.B, Carr, R.A, Chessari, G, Congreve, M, Frederickson, M, Folmer, R.H.A, Geschwindner, S, Koether, G, Kolmodin, K, Krumrine, J, Mauger, R.C, Murray, C.W, Olsson, L, Patel, S, Spear, N, Tian, G.
登録日2007-08-30
公開日2007-11-13
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (2.75 Å)
主引用文献Application of Fragment-Based Lead Generation to the Discovery of Novel, Cyclic Amidine Beta-Secretase Inhibitors with Nanomolar Potency, Cellular Activity, and High Ligand Efficiency.
J.Med.Chem., 50, 2007
3RTM
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BU of 3rtm by Molmil
Structure of Bace-1 (Beta-Secretase) in Complex with 3-(2-Aminoquinolin-3-yl)-N-cyclohexyl-N-methylpropanamide
分子名称: 3-(2-aminoquinolin-3-yl)-N-cyclohexyl-N-methylpropanamide, Beta-secretase 1, GLYCEROL, ...
著者Sickmier, E.A.
登録日2011-05-03
公開日2011-08-31
実験手法X-RAY DIFFRACTION (2.76 Å)
主引用文献From Fragment Screening to In Vivo Efficacy: Optimization of a Series of 2-Aminoquinolines as Potent Inhibitors of Beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1).
J.Med.Chem., 54, 2011
3R1G
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BU of 3r1g by Molmil
Structure Basis of Allosteric Inhibition of BACE1 by an Exosite-Binding Antibody
分子名称: Beta-secretase 1, FAB of YW412.8.31 antibody heavy chain, FAB of YW412.8.31 antibody light chain
著者Wang, W, Rouge, L, Wu, P, Chiu, C, Chen, Y, Wu, Y, Watts, R.J.
登録日2011-03-10
公開日2011-06-08
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献A Therapeutic Antibody Targeting BACE1 Inhibits Amyloid-{beta} Production in Vivo.
Sci Transl Med, 3, 2011
1XS7
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Crystal Structure of a cycloamide-urethane-derived novel inhibitor bound to human brain memapsin 2 (beta-secretase).
分子名称: Beta-secretase 1, N-[(4S,5S,7R)-8-({(S)-1-[(BENZYLAMINO)OXOMETHYL]-2-METHYLPROPYL}AMINO)-5-HYDROXY-2,7-DIMETHYL-8-OXO-OCT-4-YL]-(4S,7S)-4 -ISOPROPYL-2,5,9-TRIOXO-1-OXA-3,6,10-TRIAZACYCLOHEXADECANE-7-CARBOXAMIDE
著者Ghosh, A, Devasamudram, T, Hong, L, DeZutter, C, Xu, X, Weerasena, V, Koelsch, G, Bilcer, G, Tang, J.
登録日2004-10-18
公開日2004-12-21
最終更新日2023-08-23
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Structure-based design of cycloamide-urethane-derived novel inhibitors of human brain memapsin 2 (beta-secretase).
Bioorg.Med.Chem.Lett., 15, 2005
4TRW
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BU of 4trw by Molmil
Structure of BACE1 complex with a syn-HEA-type inhibitor
分子名称: Beta-secretase 1, L-alpha-glutamyl-L-isoleucyl-N-[(2R,3S)-1-{[(1S)-1-carboxybutyl]amino}-2-hydroxy-5-methylhexan-3-yl]-3-thiophen-2-yl-L-alaninamide
著者Akaji, K, Teruya, K, Akiyama, T, Sanjho, A, Yamashita, E, Nakagawa, A.
登録日2014-06-18
公開日2015-07-01
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (2.85 Å)
主引用文献Evaluation of transition-state mimics in a superior BACE1 cleavage sequence as peptide-mimetic BACE1 inhibitors
Bioorg.Med.Chem., 23, 2015
6DHC
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BU of 6dhc by Molmil
X-ray structure of BACE1 in complex with a bicyclic isoxazoline carboxamide as the P3 ligand
分子名称: (3R,3aR,6aS)-N-[(4R,7S,8S,10R,13S)-8-hydroxy-10,17-dimethyl-7-(2-methylpropyl)-5,11,14-trioxo-13-(propan-2-yl)-2-thia-6,12,15-triazaoctadecan-4-yl]hexahydrofuro[3,2-d][1,2]oxazole-3-carboxamide, Beta-secretase 1, GLYCEROL, ...
著者Mesecar, A.D, Lendy, E.K.
登録日2018-05-19
公開日2018-07-25
最終更新日2020-01-01
実験手法X-RAY DIFFRACTION (2.85 Å)
主引用文献Design, synthesis, X-ray studies, and biological evaluation of novel BACE1 inhibitors with bicyclic isoxazoline carboxamides as the P3 ligand.
Bioorg. Med. Chem. Lett., 28, 2018
3SKG
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BU of 3skg by Molmil
Crystal structure of beta-site app-cleaving enzyme 1 (BACE-WT) complex with (2S)-2-((3R)-3-acetamido-3-isobutyl-2-oxo-1-pyrrolidinyl)-N-((1S,2R)-1-(3,5-difluorobenzyl)-2-hydroxy-2-(1,2,3,4-tetrahydro-3-isoquinolinyl)ethyl)-4-phenylbutanamide
分子名称: (2S)-2-[(3R)-3-(acetylamino)-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]-N-{(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]propan-2-yl}-4-phenylbutanamide, Beta-secretase 1
著者Muckelbauer, J.K.
登録日2011-06-22
公開日2011-09-07
最終更新日2012-12-05
実験手法X-RAY DIFFRACTION (2.88 Å)
主引用文献Synthesis and in vivo evaluation of cyclic diaminopropane BACE-1 inhibitors.
Bioorg.Med.Chem.Lett., 21, 2011
3K5D
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Crystal Structure of BACE-1 in complex with AHM178
分子名称: Beta-secretase 1, N-acetyl-L-leucyl-N-[(4S,5S,7R)-8-(butylamino)-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]-L-methioninamide
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 (2.9 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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