4RRN
 
 | | 8-Tetrahydropyran-2-yl chromans: highly selective beta-site amyloid precursor protein cleaving enzyme 1 (BACE1) inhibitors | | Descriptor: | (4S,4a'S,10a'R)-2-amino-8'-(2-fluoropyridin-3-yl)-1-methyl-3',4',4a',10a'-tetrahydro-2'H-spiro[imidazole-4,10'-pyrano[3,2-b]chromen]-5(1H)-one, Beta-secretase 1, NICKEL (II) ION | | Authors: | Thomas, A.A, Hunt, K.W, Newhouse, B, Watts, R.J, Liu, X, Vigers, G.P.A, Smith, D, Rhodes, S.P, Brown, K.D, Otten, J.N, Burkard, M, Cox, A.A, Geck Do, M.K, Dutcher, D, Rana, S, DeLisle, R.K, Regal, K, Wright, A.D, Groneberg, R, Liao, J, Scearce-Levie, K, Siu, M, Purkey, H.E, Lyssikatos, J.P. | | Deposit date: | 2014-11-06 | | Release date: | 2014-12-03 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | 8-Tetrahydropyran-2-yl Chromans: Highly Selective Beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors.
J.Med.Chem., 57, 2014
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2G20
 | | Ketopiperazine-Based Renin Inhibitors: Optimization of the C Ring | | Descriptor: | N-(MORPHOLIN-4-YLSULFONYL)-L-PHENYLALANYL-3-(2-AMINO-1,3-THIAZOL-4-YL)-N-{(1R,2R,3S)-1-[(1R)-CYCLOHEX-3-EN-1-YLMETHYL]-2,3-DIHYDROXY-5-METHYLHEXYL}-L-ALANINAMIDE, Renin | | Authors: | Holsworth, D.D, Jalaiea, M, Zhanga, E, Mcconnella, P. | | Deposit date: | 2006-02-15 | | Release date: | 2006-06-20 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Ketopiperazine-based renin inhibitors: optimization of the
Bioorg.Med.Chem.Lett., 16, 2006
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4R93
 | | BACE-1 in complex with (R)-4-(2-cyclohexylethyl)-1-methyl-5-oxo-4-(((1S,3R)-3-(3-phenylureido)cyclohexyl)methyl)imidazolidin-2-iminium | | Descriptor: | 1-[(1R,3S)-3-{[(2E,4R)-4-(2-cyclohexylethyl)-2-imino-1-methyl-5-oxoimidazolidin-4-yl]methyl}cyclohexyl]-3-phenylurea, Beta-secretase 1, L(+)-TARTARIC ACID | | Authors: | Orth, P, Strickland, C, Caldwell, J.P. | | Deposit date: | 2014-09-03 | | Release date: | 2014-11-05 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.71 Å) | | Cite: | Discovery of potent iminoheterocycle BACE1 inhibitors.
Bioorg.Med.Chem.Lett., 24, 2014
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2EWY
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2F3F
 | | Crystal Structure of the Bace complex with BDF488, a macrocyclic inhibitor | | Descriptor: | (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 | | Authors: | Rondeau, J.-M. | | Deposit date: | 2005-11-21 | | Release date: | 2006-09-05 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | 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
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4R5N
 | | 8-Tetrahydropyran-2-yl chromans: highly selective beta-site amyloid precursor protein cleaving enzyme 1 (BACE1) inhibitors | | Descriptor: | (4R,4a'S,10a'R)-8'-(2-fluoropyridin-3-yl)-4a'-methyl-3',4',4a',10a'-tetrahydro-2'H-spiro[1,3-oxazole-4,10'-pyrano[3,2-b]chromen]-2-amine, Beta-secretase 1, NICKEL (II) ION | | Authors: | Vigers, G.P.A, Smith, D. | | Deposit date: | 2014-08-21 | | Release date: | 2014-12-03 | | Last modified: | 2024-11-27 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | 8-Tetrahydropyran-2-yl Chromans: Highly Selective Beta-Site Amyloid Precursor Protein Cleaving Enzyme 1 (BACE1) Inhibitors.
J.Med.Chem., 57, 2014
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4RCF
 | | Crystal structure of BACE1 in complex with 2-aminooxazoline 4-fluoroxanthene inhibitor 49 | | Descriptor: | (4S)-2'-(3,6-dihydro-2H-pyran-4-yl)-4'-fluoro-7'-(2-fluoropyridin-3-yl)spiro[1,3-oxazole-4,9'-xanthen]-2-amine, Beta-secretase 1, GLYCEROL, ... | | Authors: | Whittington, D.A, Long, A.M. | | Deposit date: | 2014-09-15 | | Release date: | 2014-12-24 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Lead Optimization and Modulation of hERG Activity in a Series of Aminooxazoline Xanthene beta-Site Amyloid Precursor Protein Cleaving Enzyme (BACE1) Inhibitors.
J.Med.Chem., 57, 2014
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2H6T
 | | Secreted aspartic proteinase (Sap) 3 from Candida albicans complexed with pepstatin A | | Descriptor: | Candidapepsin-3, ZINC ION, pepstatin A | | Authors: | Ruge, E, Borelli, C, Maskos, K, Huber, R. | | Deposit date: | 2006-06-01 | | Release date: | 2007-06-12 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | The crystal structure of the secreted aspartic proteinase 3 from Candida albicans and its complex with pepstatin A.
Proteins, 68, 2007
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2H6S
 | | Secreted aspartic proteinase (Sap) 3 from Candida albicans | | Descriptor: | Candidapepsin-3, ZINC ION | | Authors: | Ruge, E, Borelli, C, Maskos, K, Huber, R. | | Deposit date: | 2006-06-01 | | Release date: | 2007-06-12 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | The crystal structure of the secreted aspartic proteinase 3 from Candida albicans and its complex with pepstatin A.
Proteins, 68, 2007
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4S1G
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4R91
 | | BACE-1 in complex with (R)-4-(2-cyclohexylethyl)-4-(((1S,3R)-3-(cyclopentylamino)cyclohexyl)methyl)-1-methyl-5-oxoimidazolidin-2-iminium | | Descriptor: | (2E,5R)-5-(2-cyclohexylethyl)-5-{[(1S,3R)-3-(cyclopentylamino)cyclohexyl]methyl}-2-imino-3-methylimidazolidin-4-one, Beta-secretase 1, L(+)-TARTARIC ACID | | Authors: | Orth, P, Caldwell, J.P, Strickland, C. | | Deposit date: | 2014-09-03 | | Release date: | 2014-11-05 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | Discovery of potent iminoheterocycle BACE1 inhibitors.
Bioorg.Med.Chem.Lett., 24, 2014
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2HIZ
 | | Crystal Structure of human beta-secretase (BACE) in the presence of an inhibitor | | Descriptor: | BENZYL [(1S)-2-({(1S,2R)-1-BENZYL-2-HYDROXY-3-[(3-METHOXYBENZYL)AMINO]PROPYL}AMINO)-2-OXO-1-{[(1-PROPYLBUTYL)SULFONYL]METHYL}ETHYL]CARBAMATE, Beta-secretase 1, PHOSPHATE ION | | Authors: | Benson, T.E, Prince, D.B, Tomasselli, A.G, Emmons, T.L, Paddock, D.J. | | Deposit date: | 2006-06-29 | | Release date: | 2007-01-23 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Design of potent inhibitors of human beta-secretase. Part 1.
Bioorg.Med.Chem.Lett., 17, 2007
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2HM1
 | | Crystal Structure of human beta-secretase (BACE) in the presence of an inhibitor (2) | | Descriptor: | 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 | | Authors: | Benson, T.E, Prince, D.B, Tomasselli, A.G, Emmons, T.L, Paddock, D.J. | | Deposit date: | 2006-07-10 | | Release date: | 2007-01-23 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Design of potent inhibitors of human beta-secretase. Part 2.
Bioorg.Med.Chem.Lett., 17, 2007
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2I4Q
 | | Human renin/PF02342674 complex | | Descriptor: | (2S)-6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-2-(3,5-DIFLUOROPHENYL)-4-(3-METHOXYPROPYL)-2-METHYL-2H-1,4-BENZOXAZIN-3(4H)-ONE, Renin | | Authors: | Holsworth, D.D, Jalaie, M, Zhang, E, Mcconnell, P, Mochalkin, I, Finzel, B.C. | | Deposit date: | 2006-08-22 | | Release date: | 2006-10-24 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Rational design of 6-(2,4-diaminopyrimidinyl)-1,4-benzoxazin-3-ones as small molecule renin inhibitors.
Bioorg.Med.Chem., 15, 2007
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3L5E
 | | Structure of BACE Bound to SCH736062 | | Descriptor: | (4S)-1-(4-{[(2Z,4R)-4-(2-cyclohexylethyl)-4-(cyclohexylmethyl)-2-imino-5-oxoimidazolidin-1-yl]methyl}benzyl)-4-propylimidazolidin-2-one, Beta-secretase 1, D(-)-TARTARIC ACID | | Authors: | Strickland, C, Zhu, Z. | | Deposit date: | 2009-12-21 | | Release date: | 2010-02-16 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.53 Å) | | Cite: | Discovery of Cyclic Acylguanidines as Highly Potent and Selective beta-Site Amyloid Cleaving Enzyme (BACE) Inhibitors: Part I-Inhibitor Design and Validation
J.Med.Chem., 53, 2010
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3L3A
 | | Bace-1 with the aminopyridine Compound 32 | | Descriptor: | 4-(4-{1-[(6-aminopyridin-2-yl)methyl]-5-(2-chlorophenyl)-1H-pyrrol-2-yl}phenoxy)butanenitrile, Beta-secretase 1 | | Authors: | Olland, A.M, Chopra, R. | | Deposit date: | 2009-12-16 | | Release date: | 2010-04-28 | | Last modified: | 2024-11-27 | | Method: | X-RAY DIFFRACTION (2.362 Å) | | Cite: | Novel pyrrolyl 2-aminopyridines as potent and selective human beta-secretase (BACE1) inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
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3KM4
 | | Optimization of Orally Bioavailable Alkyl Amine Renin Inhibitors | | Descriptor: | (3R)-3-[(1S)-4-(acetylamino)-1-(3-chlorophenyl)-1-hydroxybutyl]-N-{(1S)-2-cyclohexyl-1-[(methylamino)methyl]ethyl}piperidine-1-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Wu, Z, McKeever, B.M. | | Deposit date: | 2009-11-09 | | Release date: | 2010-01-12 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Optimization of orally bioavailable alkyl amine renin inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
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3KYR
 | | Bace-1 in complex with a norstatine type inhibitor | | Descriptor: | 3-[[(2S)-2-[[[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-3-(1H-1,2,3,4-tetrazol-5-ylcarbonylamino)propanoyl]amino]-3-methyl-butanoyl]amino]-4-methyl-pentanoyl]amino]methyl]-2-hydroxy-4-phenyl-butanoyl]amino]benzoic acid, Beta-secretase 1 | | Authors: | Lindberg, J.D, Borkakoti, N, Derbyshire, D, Nystrom, S. | | Deposit date: | 2009-12-07 | | Release date: | 2010-12-29 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Investigation of a-phenylnorstatine and a-benzylnorstatine as transition state isostere motifs in the search for new BACE-1 inhibiotrs
To be Published
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3L59
 | | Structure of BACE Bound to SCH710413 | | Descriptor: | (2Z)-3-(3-chlorobenzyl)-2-imino-5,5-dimethylimidazolidin-4-one, Beta-secretase 1, D(-)-TARTARIC ACID | | Authors: | Strickland, C, Zhu, Z. | | Deposit date: | 2009-12-21 | | Release date: | 2010-02-16 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Discovery of Cyclic Acylguanidines as Highly Potent and Selective beta-Site Amyloid Cleaving Enzyme (BACE) Inhibitors: Part I-Inhibitor Design and Validation
J.Med.Chem., 53, 2010
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3KN0
 | | Structure of BACE bound to SCH708236 | | Descriptor: | 3-[2-(3-{[(furan-2-ylmethyl)(methyl)amino]methyl}phenyl)ethyl]pyridin-2-amine, Beta-secretase 1, L(+)-TARTARIC ACID | | Authors: | Strickland, C, Wang, Y. | | Deposit date: | 2009-11-11 | | Release date: | 2010-01-19 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Application of Fragment-Based NMR Screening, X-ray Crystallography, Structure-Based Design, and Focused Chemical Library Design to Identify Novel muM Leads for the Development of nM BACE-1 (beta-Site APP Cleaving Enzyme 1) Inhibitors.
J.Med.Chem., 53, 2010
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3KMX
 | | Structure of BACE bound to SCH346572 | | Descriptor: | 4-butoxy-3-chlorobenzyl imidothiocarbamate, Beta-secretase 1 | | Authors: | Strickland, C, Wang, Y. | | Deposit date: | 2009-11-11 | | Release date: | 2010-01-19 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Application of Fragment-Based NMR Screening, X-ray Crystallography, Structure-Based Design, and Focused Chemical Library Design to Identify Novel muM Leads for the Development of nM BACE-1 (beta-Site APP Cleaving Enzyme 1) Inhibitors.
J.Med.Chem., 53, 2010
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3L5C
 | | Structure of BACE Bound to SCH723871 | | Descriptor: | 1-(4-cyanophenyl)-3-(4-{[(2Z,4R)-2-imino-4-methyl-4-(2-methylpropyl)-5-oxoimidazolidin-1-yl]methyl}benzyl)urea, Beta-secretase 1, D(-)-TARTARIC ACID | | Authors: | Strickland, C, Zhu, Z. | | Deposit date: | 2009-12-21 | | Release date: | 2010-02-16 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Discovery of Cyclic Acylguanidines as Highly Potent and Selective beta-Site Amyloid Cleaving Enzyme (BACE) Inhibitors: Part I-Inhibitor Design and Validation
J.Med.Chem., 53, 2010
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3L5F
 | | Structure of BACE Bound to SCH736201 | | Descriptor: | (2E,5R)-5-(2-cyclohexylethyl)-5-(cyclohexylmethyl)-2-imino-3-methylimidazolidin-4-one, Beta-secretase 1, D(-)-TARTARIC ACID | | Authors: | Strickland, C, Zhu, Z. | | Deposit date: | 2009-12-21 | | Release date: | 2010-02-16 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Discovery of Cyclic Acylguanidines as Highly Potent and Selective beta-Site Amyloid Cleaving Enzyme (BACE) Inhibitors: Part I-Inhibitor Design and Validation
J.Med.Chem., 53, 2010
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3L58
 | | Structure of BACE Bound to SCH589432 | | Descriptor: | Beta-secretase 1, N'-{(1S,2R)-1-(3,5-DIFLUOROBENZYL)-2-HYDROXY-3-[(3-METHOXYBENZYL)AMINO]PROPYL}-5-METHYL-N,N-DIPROPYLISOPHTHALAMIDE | | Authors: | Strickland, C, Zhu, Z. | | Deposit date: | 2009-12-21 | | Release date: | 2010-02-16 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Discovery of Cyclic Acylguanidines as Highly Potent and Selective beta-Site Amyloid Cleaving Enzyme (BACE) Inhibitors: Part I-Inhibitor Design and Validation
J.Med.Chem., 53, 2010
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3LPI
 | | Structure of BACE Bound to SCH745132 | | Descriptor: | Beta-secretase 1, L(+)-TARTARIC ACID, N'-{(1S,2S)-1-(3,5-difluorobenzyl)-2-hydroxy-2-[(2R)-4-(phenylsulfonyl)piperazin-2-yl]ethyl}-5-methyl-N,N-dipropylbenzene-1,3-dicarboxamide | | Authors: | Strickland, C, Cumming, J. | | Deposit date: | 2010-02-05 | | Release date: | 2010-04-14 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Piperazine sulfonamide BACE1 inhibitors: design, synthesis, and in vivo characterization.
Bioorg.Med.Chem.Lett., 20, 2010
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