3IVI
 
 | | Design and Synthesis of Potent BACE-1 Inhibitors with Cellular Activity: Structure-Activity Relationship of P1 Substituents | | Descriptor: | Beta-secretase 1, GLYCEROL, N-[(1S,2R)-3-{[(5S)-5-(3-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]amino}-1-(3,5-difluorobenzyl)-2-hydroxypropyl]acetamide, ... | | Authors: | Pan, H. | | Deposit date: | 2009-09-01 | | Release date: | 2010-01-05 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Design and synthesis of cell potent BACE-1 inhibitors: structure-activity relationship of P1' substituents.
Bioorg.Med.Chem.Lett., 19, 2009
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3FNS
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3F9Q
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3IND
 | | Bace1 with the aminohydantoin Compound 29 | | Descriptor: | (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 | | Authors: | Olland, A.M, Chopra, R. | | Deposit date: | 2009-08-12 | | Release date: | 2010-03-02 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.246 Å) | | Cite: | 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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3INE
 | | Bace1 with the aminohydantoin Compound S-34 | | Descriptor: | (5S)-2-amino-5-(4-methoxy-3-methylphenyl)-3-methyl-5-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]-3,5-dihydro-4H-imidazol-4-one, Beta-secretase 1 | | Authors: | Olland, A.M, Chopra, R. | | Deposit date: | 2009-08-12 | | Release date: | 2010-03-02 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.996 Å) | | Cite: | 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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3IVH
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3IXJ
 | | Crystal structure of beta-secretase 1 in complex with selective beta-secretase 1 inhibitor | | Descriptor: | Beta-secretase 1, N-[4-(1-BENZYLCARBAMOYL-2-METHYL-PROPYLCARBAMOYL)-1-(3,5-DIFLUORO-PHENOXYMETHYL)-2-HYDROXY-4-METHOXY-BUTYL]-5-(METHANESULFONYL-METHYL-AMINO)-N'-(1-PHENYLETHYL)-ISOPHTHALAMIDE, SULFATE ION | | Authors: | Borkakoti, N, Lindberg, J, Nystrom, S. | | Deposit date: | 2009-09-04 | | Release date: | 2010-03-02 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Design and Synthesis of Potent and Selective BACE-1 Inhibitors.
J.Med.Chem., 53, 2010
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3IXK
 | | Potent beta-secretase 1 inhibitor | | Descriptor: | Beta-secretase 1, N-[(2S,3S,5R)-1-[(3,5-difluorophenyl)methoxy]-3-hydroxy-5-methyl-6-[[(2S)-3-methyl-1-oxo-1-(phenylmethylamino)butan-2-yl]amino]-6-oxo-hexan-2-yl]-5-(methyl-methylsulfonyl-amino)-N'-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide | | Authors: | Borkakoti, N, Lindberg, J.D, Nystrom, S. | | Deposit date: | 2009-09-04 | | Release date: | 2010-09-08 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Synthesis of potent BACE-1 inhibitors incorporating a hydroxyethylene isostere as central core.
Eur.J.Med.Chem., 45, 2010
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3IGB
 | | Bace-1 with Compound 3 | | Descriptor: | 8,8-diphenyl-2,3,4,8-tetrahydroimidazo[1,5-a]pyrimidin-6-amine, Beta-secretase 1 | | Authors: | Olland, A.M. | | Deposit date: | 2009-07-27 | | Release date: | 2009-11-03 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.238 Å) | | Cite: | Aminoimidazoles as potent and selective human beta-secretase (BACE1) inhibitors
J.Med.Chem., 52, 2009
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3INF
 | | Bace1 with the aminohydantoin Compound 37 | | Descriptor: | (5S)-2-amino-5-(4-methoxy-3-methylphenyl)-3-methyl-5-(3-pyridin-3-ylphenyl)-3,5-dihydro-4H-imidazol-4-one, Beta-secretase 1 | | Authors: | Olland, A.M, Chopra, R. | | Deposit date: | 2009-08-12 | | Release date: | 2010-03-02 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.852 Å) | | Cite: | 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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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: | 2023-09-06 | | 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: | 2023-09-06 | | 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: | 2018-01-24 | | 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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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: | 2017-11-01 | | 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: | 2017-11-01 | | 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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3L5B
 | | Structure of BACE Bound to SCH713601 | | Descriptor: | (2Z,5R)-3-(3-chlorobenzyl)-2-imino-5-methyl-5-(2-methylpropyl)imidazolidin-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: | 2017-11-01 | | 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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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: | 2017-11-01 | | 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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3LPK
 | | Structure of BACE Bound to SCH747123 | | Descriptor: | Beta-secretase 1, L(+)-TARTARIC ACID, N-[(1S,2S)-1-(3,5-difluorobenzyl)-2-hydroxy-2-{(2R)-4-[(3-methylphenyl)sulfonyl]piperazin-2-yl}ethyl]-3-{[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]carbonyl}-5-methylbenzamide | | Authors: | Strickland, C, Cumming, J. | | Deposit date: | 2010-02-05 | | Release date: | 2010-04-14 | | Last modified: | 2017-11-01 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | Piperazine sulfonamide BACE1 inhibitors: design, synthesis, and in vivo characterization.
Bioorg.Med.Chem.Lett., 20, 2010
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3LIZ
 | | crystal structure of bla g 2 complexed with Fab 4C3 | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 4C3 monoclonal antibody Heavy Chain, ... | | Authors: | Li, M, Gustchina, A, Glesner, J, Wunschmann, S, Pomes, A, Wlodawer, A. | | Deposit date: | 2010-01-25 | | Release date: | 2010-12-15 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Mechanisms of allergen-antibody interaction of cockroach allergen Bla g 2 with monoclonal antibodies that inhibit IgE antibody binding.
Plos One, 6, 2011
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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: | 2017-11-01 | | 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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3LHG
 | | Bace1 in complex with the aminohydantoin Compound 4g | | Descriptor: | (5S)-2-amino-5-(2',5'-difluorobiphenyl-3-yl)-3-methyl-5-pyridin-4-yl-3,5-dihydro-4H-imidazol-4-one, Beta-secretase 1 | | Authors: | Olland, A.M. | | Deposit date: | 2010-01-22 | | Release date: | 2010-04-21 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Pyridinyl aminohydantoins as small molecule BACE1 inhibitors.
Bioorg.Med.Chem.Lett., 20, 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: | 2017-11-01 | | 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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3LPJ
 | | Structure of BACE Bound to SCH743641 | | Descriptor: | Beta-secretase 1, L(+)-TARTARIC ACID, N'-[(1S,2S)-2-[(2R)-4-benzylpiperazin-2-yl]-1-(3,5-difluorobenzyl)-2-hydroxyethyl]-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: | 2017-11-01 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Piperazine sulfonamide BACE1 inhibitors: design, synthesis, and in vivo characterization.
Bioorg.Med.Chem.Lett., 20, 2010
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3LZY
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3MSK
 | | Fragment Based Discovery and Optimisation of BACE-1 Inhibitors | | Descriptor: | 4-(2-amino-5-chloro-1H-benzimidazol-1-yl)-N-cyclohexyl-N-methylbutanamide, Beta-secretase 1, GLYCEROL, ... | | Authors: | Smith, M.A, Madden, J.M, Barker, J, Godemann, R, Kraemer, J, Hallett, D. | | Deposit date: | 2010-04-29 | | Release date: | 2010-07-14 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Fragment-based discovery and optimization of BACE1 inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
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