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3BUH
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BU of 3buh by Molmil
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
1PSO
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BU of 1pso by Molmil
The crystal structure of human pepsin and its complex with pepstatin
Descriptor: PEPSIN 3A, PEPSTATIN
Authors:Fujinaga, M, Chernaia, M.M, Tarasova, N, Mosimann, S.C, James, M.N.G.
Deposit date:1995-01-23
Release date:1995-04-20
Last modified:2024-06-05
Method:X-RAY DIFFRACTION (2 Å)
Cite:Crystal structure of human pepsin and its complex with pepstatin.
Protein Sci., 4, 1995
1PSN
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BU of 1psn by Molmil
THE CRYSTAL STRUCTURE OF HUMAN PEPSIN AND ITS COMPLEX WITH PEPSTATIN
Descriptor: PEPSIN 3A
Authors:Fujinaga, M, Chernaia, M.M, Tarasova, N, Mosimann, S.C, James, M.N.G.
Deposit date:1995-01-23
Release date:1995-04-20
Last modified:2024-06-05
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Crystal structure of human pepsin and its complex with pepstatin.
Protein Sci., 4, 1995
3L3A
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BU of 3l3a by Molmil
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:2011-07-13
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
3KM4
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BU of 3km4 by Molmil
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
3KYR
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BU of 3kyr by Molmil
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
3L59
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BU of 3l59 by Molmil
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
3KN0
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BU of 3kn0 by Molmil
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:2023-09-06
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
3KMX
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BU of 3kmx by Molmil
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:2017-11-01
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
3L58
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BU of 3l58 by Molmil
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
3LPI
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BU of 3lpi by Molmil
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
3L5E
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BU of 3l5e by Molmil
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
3LPK
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BU of 3lpk by Molmil
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
3LNK
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BU of 3lnk by Molmil
Structure of BACE bound to SCH743813
Descriptor: Beta-secretase 1, L(+)-TARTARIC ACID, N'-{(1S,2S)-1-(3,5-difluorobenzyl)-2-hydroxy-2-[(2R)-4-(phenylcarbonyl)piperazin-2-yl]ethyl}-5-methyl-N,N-dipropylbenzene-1,3-dicarboxamide
Authors:Orth, P, Cumming, J.
Deposit date:2010-02-02
Release date:2010-04-14
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Piperazine sulfonamide BACE1 inhibitors: design, synthesis, and in vivo characterization.
Bioorg.Med.Chem.Lett., 20, 2010
3L5D
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BU of 3l5d by Molmil
Structure of BACE Bound to SCH723873
Descriptor: 1-butyl-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 (1.75 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
3LIZ
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BU of 3liz by Molmil
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
3L5F
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BU of 3l5f by Molmil
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
3L5C
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BU of 3l5c by Molmil
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
3LHG
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BU of 3lhg by Molmil
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
3LPJ
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BU of 3lpj by Molmil
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
3LZY
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BU of 3lzy by Molmil
Crystal structure of Endothiapesin in complex with Xenon
Descriptor: Endothiapepsin, GLYCEROL, XENON
Authors:Behnen, J, Krueger, H, Klebe, G, Heine, A.
Deposit date:2010-03-02
Release date:2011-05-25
Last modified:2017-11-08
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Old acquantance rediscover: use of xenon/protein complexes as a generic tool for SAD phasing of inhouse data
To be Published
3MSL
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BU of 3msl by Molmil
Fragment Based Discovery and Optimisation of BACE-1 Inhibitors
Descriptor: (3S)-3-(2-amino-5-chloro-1H-benzimidazol-1-yl)-N-(cyclohexylmethyl)pentanamide, Beta-secretase 1, IODIDE ION
Authors:Smith, M, Madden, J, Barker, J.
Deposit date:2010-04-29
Release date:2010-07-14
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Fragment-based discovery and optimization of BACE1 inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
3MSK
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BU of 3msk by Molmil
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
3MSJ
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BU of 3msj by Molmil
Structure of bace (beta secretase) in complex with inhibitor
Descriptor: 3-(2-amino-5-chloro-1H-benzimidazol-1-yl)propan-1-ol, BETA-SECRETASE 1, GLYCEROL
Authors:Madden, J, Kramer, J, Smith, M.A, Barker, J, Godemann, R.
Deposit date:2010-04-29
Release date:2010-07-14
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Fragment-based discovery and optimization of BACE1 inhibitors.
Bioorg.Med.Chem.Lett., 20, 2010
5CLM
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BU of 5clm by Molmil
1,4-Oxazine BACE1 inhibitors
Descriptor: Beta-secretase 1, CHLORIDE ION, IODIDE ION, ...
Authors: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.
Deposit date:2015-07-16
Release date:2015-09-30
Last modified:2015-11-04
Method:X-RAY DIFFRACTION (2.61 Å)
Cite:1,4-Oxazine beta-Secretase 1 (BACE1) Inhibitors: From Hit Generation to Orally Bioavailable Brain Penetrant Leads.
J.Med.Chem., 58, 2015

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