5TMG
 
 | | Optimization of 3,5-Disubstitued Piperidine: Discovery of Non-Peptide mimetics as an Orally Active Renin Inhibitor | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 5-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-1-phenyl-1H-1,2,3-triazole-4-carboxamide, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Snell, G.P, Behnke, C.A, Okada, K, Hideyuki, O, Sang, B.C, Lane, W. | | Deposit date: | 2016-10-12 | | Release date: | 2017-10-18 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Optimization of 3,5-Disubstitued Piperidine: Discovery of Non-Peptide mimetics as an Orally Active Renin Inhibitor
To be published
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5T1U
 | | Aminomethyl-Derived Beta Secretase (BACE1) Inhibitors: Engaging Gly230 without an Anilide Functionality | | Descriptor: | (4S)-4-[2,4-difluoro-5-({[1-(trifluoromethyl)cyclopropyl]amino}methyl)phenyl]-4-methyl-5,6-dihydro-4H-1,3-thiazin-2-amine, 1,2-ETHANEDIOL, Beta-secretase 1, ... | | Authors: | Parris, K.D, Vajdos, F. | | Deposit date: | 2016-08-22 | | Release date: | 2017-01-11 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Aminomethyl-Derived Beta Secretase (BACE1) Inhibitors: Engaging Gly230 without an Anilide Functionality.
J. Med. Chem., 60, 2017
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5SY2
 | | Structure-based design of a new series of N-piperidin-3-ylpyrimidine-5-carboxamides as renin inhibitors | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, N-ethyl-4-{[(furan-2-yl)methyl]amino}-2-methyl-N-[(3S)-piperidin-3-yl]pyrimidine-5-carboxamide, ... | | Authors: | Snell, G.P, Behnke, C.A, Okada, K, Hideyuki, O, Sang, B.C, Lane, W. | | Deposit date: | 2016-08-10 | | Release date: | 2016-11-02 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Structure-based design of a new series of N-(piperidin-3-yl)pyrimidine-5-carboxamides as renin inhibitors.
Bioorg.Med.Chem., 24, 2016
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5UYU
 | | Crystal structure of BACE1 in complex with 2-aminooxazoline-3-azaxanthene compound 12 | | Descriptor: | (5S)-3-(3,6-dihydro-2H-pyran-4-yl)-7-[5-(prop-1-yn-1-yl)pyridin-3-yl]-5'H-spiro[1-benzopyrano[2,3-c]pyridine-5,4'-[1,3]oxazol]-2'-amine, Beta-secretase 1, GLYCEROL, ... | | Authors: | Whittington, D.A, Long, A.M, Sickmier, E.A. | | Deposit date: | 2017-02-24 | | Release date: | 2017-05-17 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Development of 2-aminooxazoline 3-azaxanthene beta-amyloid cleaving enzyme (BACE) inhibitors with improved selectivity against Cathepsin D.
Medchemcomm, 8, 2017
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5VPM
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5VRP
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2ZHV
 | | Crystal structure of BACE1 at pH 7.0 | | Descriptor: | Beta-secretase 1 | | Authors: | Shimizu, H, Nukina, N. | | Deposit date: | 2008-02-08 | | Release date: | 2008-04-22 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Crystal structure of an active form of BACE1, an enzyme responsible for amyloid beta protein production
Mol.Cell.Biol., 28, 2008
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2ZHU
 | | Crystal structure of BACE1 at pH 5.0 | | Descriptor: | Beta-secretase 1 | | Authors: | Shimizu, H, Nukina, N. | | Deposit date: | 2008-02-08 | | Release date: | 2008-04-22 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Crystal structure of an active form of BACE1, an enzyme responsible for amyloid beta protein production
Mol.Cell.Biol., 28, 2008
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2ZHS
 | | Crystal structure of BACE1 at pH 4.0 | | Descriptor: | Beta-secretase 1 | | Authors: | Shimizu, H, Nukina, N. | | Deposit date: | 2008-02-08 | | Release date: | 2008-04-22 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Crystal structure of an active form of BACE1, an enzyme responsible for amyloid beta protein production
Mol.Cell.Biol., 28, 2008
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2ZDZ
 | | X-ray structure of Bace-1 in complex with compound 3.b.10 | | Descriptor: | Beta-secretase 1, N-carbamimidoyl-2-[2-(2-chlorophenyl)-5-[4-(4-ethanoylphenoxy)phenyl]pyrrol-1-yl]ethanamide | | Authors: | Chopra, R, Olland, A. | | Deposit date: | 2007-12-04 | | Release date: | 2008-12-09 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | 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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2ZJM
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2ZJL
 | | Crystal structure of the human BACE1 catalytic domain in complex with N-[1-(5-bromo-2,3-dimethoxy-benzyl)-piperidin-4-yl]-4-mercapto-butyramide | | Descriptor: | Beta-secretase 1, N-[1-(5-bromo-2,3-dimethoxybenzyl)piperidin-4-yl]-4-sulfanylbutanamide | | Authors: | Randal, M, Lam, M.B, Lu, W, Romanowski, M.J. | | Deposit date: | 2008-03-07 | | Release date: | 2009-01-20 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Fragment-based discovery of novel BACE1 inhibitors using Tethering technology
To be Published
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2ZJI
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2XFI
 | | Human BACE-1 in complex with N-((1S,2R)-3-(((1S)-2-(cyclohexylamino)- 1-methyl-2-oxoethyl)amino)-2-hydroxy-1-(phenylmethyl)propyl)-3-((methylsulfonyl)(phenyl)amino)benzamide | | Descriptor: | BETA-SECRETASE 1, N-((1S,2R)-3-(((1S)-2-(CYCLOHEXYLAMINO)-1-METHYL-2-OXOETHYL)AMINO)-2-HYDROXY-1-( PHENYLMETHYL)PROPYL)-3-((METHYLSULFONYL)(PHENYL)AMINO) BENZAMIDE | | Authors: | Clarke, B, Cutler, L, Demont, E, Dingwall, C, Dunsdon, R, Hawkins, J, Howes, C, Hussain, I, Maile, G, Matico, R, Mosley, J, Naylor, A, O'Brien, A, Redshaw, S, Rowland, P, Soleil, V, Smith, K.J, Sweitzer, S, Theobald, P, Vesey, D, Walter, D.S, Wayne, G. | | Deposit date: | 2010-05-24 | | Release date: | 2010-07-07 | | Last modified: | 2019-05-15 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | Bace-1 Inhibitors Using Novel Edge-to-Face Interaction with Arg-296
Bioorg.Med.Chem.Lett., 20, 2010
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2XFK
 | | Human BACE-1 in complex with N-((1S,2R)-3-(((1S)-2-(cyclohexylamino)- 1-methyl-2-oxoethyl)amino)-2-hydroxy-1-(phenylmethyl)propyl)-3-(ethylamino)-5-((methylsulfonyl)(phenyl)amino)benzamide | | Descriptor: | BETA-SECRETASE 1, N-((1S,2R)-3-(((1S)-2-(CYCLOHEXYLAMINO)-1--METHYL-2-OXOETHYL)AMINO)-2-HYDROXY-1-(PHENYLMETHYL)PROPYL)-3-(ETHYLAMINO)-5-((METHYLSULFONYL)(PHENYL)AMINO)BENZAMIDE | | Authors: | Clarke, B, Cutler, L, Demont, E, Dingwall, C, Dunsdon, R, Hawkins, J, Howes, C, Hussain, I, Maile, G, Matico, R, Mosley, J, Naylor, A, O'Brien, A, Redshaw, S, Rowland, P, Soleil, V, Smith, K.J, Sweitzer, S, Theobald, P, Vesey, D, Walter, D.S, Wayne, G. | | Deposit date: | 2010-05-24 | | Release date: | 2010-07-07 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Bace-1 Inhibitors Using Novel Edge-to-Face Interaction with Arg-296
Bioorg.Med.Chem.Lett., 20, 2010
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2ZJK
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2ZHR
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2ZJN
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3APR
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2ZE1
 | | X-ray structure of Bace-1 in complex with compound 6g | | Descriptor: | 3-bromo-N-[4-[1-(2-carbamimidamido-2-oxo-ethyl)-5-phenyl-pyrrol-2-yl]phenyl]benzamide, Beta-secretase 1 | | Authors: | Chopra, R, Olland, A. | | Deposit date: | 2007-12-05 | | Release date: | 2008-12-09 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | 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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2ZJH
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2ZHT
 | | Crystal structure of BACE1 at pH 4.5 | | Descriptor: | Beta-secretase 1 | | Authors: | Shimizu, H, Nukina, N. | | Deposit date: | 2008-02-08 | | Release date: | 2008-04-22 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Crystal structure of an active form of BACE1, an enzyme responsible for amyloid beta protein production
Mol.Cell.Biol., 28, 2008
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3APP
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3BUH
 | | BACE-1 complexed with compound 4 | | Descriptor: | 4-(2-aminoethyl)-2-cyclohexylphenol, beta-secretase 1 | | Authors: | Kuglstatter, A, Hennig, M. | | Deposit date: | 2008-01-02 | | Release date: | 2008-03-11 | | Last modified: | 2021-11-10 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Tyramine fragment binding to BACE-1
Bioorg.Med.Chem.Lett., 18, 2008
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