3VSX
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![BU of 3vsx by Molmil](/molmil-images/mine/3vsx) | Human renin in complex with compound 18 | Descriptor: | (2S,4S,5S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-(propan-2-yl)hexanamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, Renin | Authors: | Takahashi, M, Hanzawa, H. | Deposit date: | 2012-05-11 | Release date: | 2012-07-25 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Design and optimization of novel (2S,4S,5S)-5-amino-6-(2,2-dimethyl-5-oxo-4-phenylpiperazin-1-yl)-4-hydroxy-2-isopropylhexanamides as renin inhibitors Bioorg.Med.Chem.Lett., 22, 2012
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3VV6
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![BU of 3vv6 by Molmil](/molmil-images/mine/3vv6) | Crystal Structure of beta secetase in complex with 2-amino-3-methyl-6-((1S, 2R)-2-phenylcyclopropyl)pyrimidin-4(3H)-one | Descriptor: | 2-amino-3-methyl-6-[(1S,2R)-2-phenylcyclopropyl]pyrimidin-4(3H)-one, Beta-secretase 1, GLYCEROL, ... | Authors: | Yonezawa, S, Yamamoto, T, Yamakawa, H, Muto, C, Hosono, M, Hattori, K, Higashino, K, Sakagami, M, Togame, H, Tanaka, Y, Nakano, T, Takemoto, H, Arisawa, M, Shuto, S. | Deposit date: | 2012-07-17 | Release date: | 2012-10-24 | Last modified: | 2017-11-22 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Conformational restriction approach to beta-secretase (BACE1) inhibitors: effect of a cyclopropane ring to induce an alternative binding mode J.Med.Chem., 55, 2012
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3QVI
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![BU of 3qvi by Molmil](/molmil-images/mine/3qvi) | Crystal structure of KNI-10395 bound histo-aspartic protease (HAP) from Plasmodium falciparum | Descriptor: | (4R)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(2S,3S)-2-hydroxy-3-{[S-methyl-N-(phenylacetyl)-L-cysteinyl]amino}-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide, 1,2-ETHANEDIOL, 1-METHOXY-2-[2-(2-METHOXY-ETHOXY]-ETHANE, ... | Authors: | Bhaumik, P, Gustchina, A, Wlodawer, A. | Deposit date: | 2011-02-25 | Release date: | 2011-10-12 | Last modified: | 2013-09-04 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structural insights into the activation and inhibition of histo-aspartic protease from Plasmodium falciparum. Biochemistry, 50, 2011
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3Q4B
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![BU of 3q4b by Molmil](/molmil-images/mine/3q4b) | Clinically Useful Alkyl Amine Renin Inhibitors | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, Renin, ... | Authors: | Wu, Z, McKeever, B.M. | Deposit date: | 2010-12-23 | Release date: | 2011-11-30 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.19 Å) | Cite: | Discovery of VTP-27999, an Alkyl Amine Renin Inhibitor with Potential for Clinical Utility. ACS Med Chem Lett, 2, 2011
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3PWW
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![BU of 3pww by Molmil](/molmil-images/mine/3pww) | Endothiapepsin in complex with saquinavir | Descriptor: | (2S)-N-[(2S,3R)-4-[(2S,3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1 -phenyl-butan-2-yl]-2-(quinolin-2-ylcarbonylamino)butanediamide, Endothiapepsin, GLYCEROL | Authors: | Koester, H, Heine, A, Klebe, G. | Deposit date: | 2010-12-09 | Release date: | 2011-12-14 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.22 Å) | Cite: | Experimental and computational active site mapping as a starting point to fragment-based lead discovery. Chemmedchem, 7, 2012
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3VV8
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![BU of 3vv8 by Molmil](/molmil-images/mine/3vv8) | Crystal structure of beta secetase in complex with 2-amino-3-methyl-6-((1S,2R)-2-(3'-methylbiphenyl-4-yl)cyclopropyl)pyrimidin-4(3H)-one | Descriptor: | 2-amino-3-methyl-6-[(1S,2R)-2-(3'-methylbiphenyl-4-yl)cyclopropyl]pyrimidin-4(3H)-one, Beta-secretase 1, GLYCEROL | Authors: | Yonezawa, S, Yamamoto, T, Yamakawa, H, Muto, C, Hosono, M, Hattori, K, Higashino, K, Sakagami, M, Togame, H, Tanaka, Y, Nakano, T, Takemoto, H, Arisawa, M, Shuto, S. | Deposit date: | 2012-07-17 | Release date: | 2012-10-24 | Last modified: | 2013-09-04 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Conformational restriction approach to beta-secretase (BACE1) inhibitors: effect of a cyclopropane ring to induce an alternative binding mode. J.Med.Chem., 55, 2012
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3PLL
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![BU of 3pll by Molmil](/molmil-images/mine/3pll) | Endothiapepsin in complex with a fragment | Descriptor: | 2-chlorobenzyl carbamimidothioate, Endothiapepsin, GLYCEROL | Authors: | Koester, H, Heine, A, Klebe, G. | Deposit date: | 2010-11-15 | Release date: | 2011-11-02 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.73 Å) | Cite: | A small nonrule of 3 compatible fragment library provides high hit rate of endothiapepsin crystal structures with various fragment chemotypes. J.Med.Chem., 54, 2011
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3PMY
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![BU of 3pmy by Molmil](/molmil-images/mine/3pmy) | Endothiapepsin in complex with a fragment | Descriptor: | Endothiapepsin, GLYCEROL, N-(1H-benzimidazol-1-yl)-2-phenylacetamide | Authors: | Koester, H, Heine, A, Klebe, G. | Deposit date: | 2010-11-18 | Release date: | 2011-11-02 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.38 Å) | Cite: | A small nonrule of 3 compatible fragment library provides high hit rate of endothiapepsin crystal structures with various fragment chemotypes. J.Med.Chem., 54, 2011
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3VF3
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![BU of 3vf3 by Molmil](/molmil-images/mine/3vf3) | Crystal Structure of Human Beta Secretase in Complex with NVP-BQQ711 | Descriptor: | (3S,4S,5R)-3-(4-amino-3-bromo-5-fluorobenzyl)-5-{[3-(1,1-difluoroethyl)benzyl]amino}tetrahydro-2H-thiopyran-4-ol 1,1-dioxide, Beta-secretase 1 | Authors: | Rondeau, J.M, Bourgier, E. | Deposit date: | 2012-01-09 | Release date: | 2012-11-21 | Method: | X-RAY DIFFRACTION (1.48 Å) | Cite: | 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
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3VG1
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![BU of 3vg1 by Molmil](/molmil-images/mine/3vg1) | Crystal Structure of Human Beta Secretase in Complex with NVP-BUR436, derived from a soaking experiment | Descriptor: | (3R,4S,5S)-3-[(3-tert-butylbenzyl)amino]-5-{[3-(2,2-difluoroethyl)-1H-indol-5-yl]methyl}tetrahydro-2H-thiopyran-4-ol 1,1-dioxide, Beta-secretase 1 | Authors: | Rondeau, J.M, Bourgier, E. | Deposit date: | 2012-01-10 | Release date: | 2012-11-21 | Method: | X-RAY DIFFRACTION (1.77 Å) | Cite: | 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
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3VYD
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![BU of 3vyd by Molmil](/molmil-images/mine/3vyd) | Human renin in complex with inhibitor 6 | Descriptor: | (3S,5R)-5-{[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]methyl}-N-(3-methylbutyl)piperidine-3-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, Renin | Authors: | Takahashi, M, Hanzawa, H. | Deposit date: | 2012-09-24 | Release date: | 2012-12-19 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.81 Å) | Cite: | Design and discovery of new (3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]piperidine-3-carboxamides as potent renin inhibitors Bioorg.Med.Chem.Lett., 22, 2012
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3VSW
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![BU of 3vsw by Molmil](/molmil-images/mine/3vsw) | Human renin in complex with compound 8 | Descriptor: | (2S,4S,5S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-6-{4-[2-(3-methoxypropoxy)phenyl]-3-oxopiperazin-1-yl}-2-(propan-2-yl)hexanamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, Renin | Authors: | Takahashi, M, Hanzawa, H. | Deposit date: | 2012-05-11 | Release date: | 2012-07-25 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Design and optimization of novel (2S,4S,5S)-5-amino-6-(2,2-dimethyl-5-oxo-4-phenylpiperazin-1-yl)-4-hydroxy-2-isopropylhexanamides as renin inhibitors Bioorg.Med.Chem.Lett., 22, 2012
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3RSV
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![BU of 3rsv by Molmil](/molmil-images/mine/3rsv) | |
3VUC
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![BU of 3vuc by Molmil](/molmil-images/mine/3vuc) | Human renin in complex with compound 5 | Descriptor: | (2R,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-2-ethyl-4-hydroxy-N-[(1R,2S,3S,5S,7S)-5-hydroxytricyclo[3.3.1.1~3,7~]dec-2-yl]hexanamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, Renin | Authors: | Takahashi, M, Matsui, Y, Hanzawa, H. | Deposit date: | 2012-06-26 | Release date: | 2013-05-15 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Discovery of DS-8108b, a Novel Orally Bioavailable Renin Inhibitor. Acs Med.Chem.Lett., 3, 2012
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3RTH
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![BU of 3rth by Molmil](/molmil-images/mine/3rth) | |
3VV7
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![BU of 3vv7 by Molmil](/molmil-images/mine/3vv7) | Crystal Structure of beta secetase in complex with 2-amino-6-((1S,2R)-2-(3'-methoxybiphenyl-3-yl)cyclopropyl)-3-methylpyrimidin-4(3H)-one | Descriptor: | 2-amino-6-[(1S,2R)-2-(3'-methoxybiphenyl-3-yl)cyclopropyl]-3-methylpyrimidin-4(3H)-one, Beta-secretase 1, GLYCEROL, ... | Authors: | Yonezawa, S, Yamamoto, T, Yamakawa, H, Muto, C, Hosono, M, Hattori, K, Higashino, K, Sakagami, M, Togame, H, Tanaka, Y, Nakano, T, Takemoto, H, Arisawa, M, Shuto, S. | Deposit date: | 2012-07-17 | Release date: | 2012-10-24 | Last modified: | 2013-09-04 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Conformational restriction approach to beta-secretase (BACE1) inhibitors: effect of a cyclopropane ring to induce an alternative binding mode. J.Med.Chem., 55, 2012
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3S7L
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![BU of 3s7l by Molmil](/molmil-images/mine/3s7l) | |
3RVI
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![BU of 3rvi by Molmil](/molmil-images/mine/3rvi) | |
3SKF
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![BU of 3skf by Molmil](/molmil-images/mine/3skf) | |
3RTN
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![BU of 3rtn by Molmil](/molmil-images/mine/3rtn) | |
3WB4
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![BU of 3wb4 by Molmil](/molmil-images/mine/3wb4) | Crystal Structure of beta secetase in complex with 2-amino-3,6-dimethyl-6-(2-phenylethyl)-3,4,5,6-tetrahydropyrimidin-4-one | Descriptor: | (6R)-2-amino-3,6-dimethyl-6-(2-phenylethyl)-5,6-dihydropyrimidin-4(3H)-one, Beta-secretase 1, GLYCEROL, ... | Authors: | Yonezawa, S, Fujiwara, K, Yamamoto, T, Hattori, K, Yamakawa, H, Muto, C, Hosono, M, Tanaka, Y, Nakano, T, Takemoto, H, Arisawa, M, Shuto, S. | Deposit date: | 2013-05-13 | Release date: | 2013-10-02 | Last modified: | 2017-11-22 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Conformational restriction approach to beta-secretase (BACE1) inhibitors III: Effective investigation of the binding mode by combinational use of X-ray analysis, isothermal titration calorimetry and theoretical calculations Bioorg.Med.Chem., 21, 2013
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3R2F
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![BU of 3r2f by Molmil](/molmil-images/mine/3r2f) | Crystal structure of beta-site app-cleaving enzyme 1 (BACE-WT) complex with BMS-693391 AKA (2S)-2-((3R)-3-acetamido-3-isobutyl-2-oxo-1-pyrrolidinyl)-N-((1S,2R)-1-(3,5-difluorobenzyl)-2-hydroxy-2-((2R,4R)-4-propoxy-2-pyrrolidinyl)ethyl)-4-phenylbutanamide | Descriptor: | (2S)-2-[(3R)-3-(acetylamino)-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]-N-{(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-propoxypyrrolidin-2-yl]propan-2-yl}-4-phenylbutanamide, Beta-secretase 1 | Authors: | Muckelbauer, J.K. | Deposit date: | 2011-03-14 | Release date: | 2011-08-31 | Last modified: | 2019-07-17 | Method: | X-RAY DIFFRACTION (2.53 Å) | Cite: | Monosubstituted {gamma}-lactam and conformationally constrained 1,3-diaminopropan-2-ol transition-state isostere inhibitors of {beta}-secretase (BACE). Bioorg.Med.Chem.Lett., 21, 2011
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3RSX
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![BU of 3rsx by Molmil](/molmil-images/mine/3rsx) | |
3RTM
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![BU of 3rtm by Molmil](/molmil-images/mine/3rtm) | |
3RU1
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![BU of 3ru1 by Molmil](/molmil-images/mine/3ru1) | |