2G27
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![BU of 2g27 by Molmil](/molmil-images/mine/2g27) | Ketopiperazine-Based Renin Inhibitors: Optimization of the "C" Ring | Descriptor: | METHYL (6-{[(2R)-1-(4-{3-[(2-METHOXYBENZYL)OXY]PROPOXY}PHENYL)-6-OXOPIPERAZIN-2-YL]METHOXY}-1H-INDOL-1-YL)ACETATE, Renin | Authors: | Holsworth, D.D, Jalaiea, M, Zhanga, E, Mcconnella, P. | Deposit date: | 2006-02-15 | Release date: | 2006-06-13 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Ketopiperazine-Based Renin Inhibitors: Optimization of the "C" Ring BIOORG.MED.CHEM.LETT., 16, 2006
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2FS4
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![BU of 2fs4 by Molmil](/molmil-images/mine/2fs4) | Ketopiperazine-Based Renin Inhibitors: Optimization of the C ring | Descriptor: | (6R)-6-({[1-(3-HYDROXYPROPYL)-1,7-DIHYDROQUINOLIN-7-YL]OXY}METHYL)-1-(4-{3-[(2-METHOXYBENZYL)OXY]PROPOXY}PHENYL)PIPERAZIN-2-ONE, Renin | Authors: | Holsworth, D.D, Cai, C, Cheng, X.-M, Cody, W.L, Downing, D.M, Erasga, N, Lee, C, Powell, N.A, Edmunds, J.J, Stier, M, Jalaie, M, Zhang, E, McConnell, P, Ryan, M.J, Bryant, J, Li, T, Kasani, A, Hall, E, Subedi, R, Rahim, M, Maiti, S. | Deposit date: | 2006-01-20 | Release date: | 2006-06-13 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Ketopiperazine-Based Renin Inhibitors: Optimization of the "C" Ring BIOORG.MED.CHEM.LETT., 16, 2006
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4PYV
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![BU of 4pyv by Molmil](/molmil-images/mine/4pyv) | Crystal structure of renin in complex with compound4 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, Renin, ... | Authors: | Ostermann, N, Zink, F. | Deposit date: | 2014-03-28 | Release date: | 2014-10-08 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Structure-based design of substituted piperidines as a new class of highly efficacious oral direct Renin inhibitors. ACS Med Chem Lett, 5, 2014
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4Q1N
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![BU of 4q1n by Molmil](/molmil-images/mine/4q1n) | Structure-based design of 4-hydroxy-3,5-substituted piperidines as direct renin inhibitors | Descriptor: | (3S,4R,5R)-N-cyclopropyl-N'-[(2R)-1-ethoxy-4-methylpentan-2-yl]-4-hydroxy-N-[5-(propan-2-yl)pyridin-2-yl]piperidine-3,5-dicarboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ... | Authors: | Schiering, N, D'Arcy, A, Irie, O, Yokokawa, F. | Deposit date: | 2014-04-04 | Release date: | 2014-08-06 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.09 Å) | Cite: | Structure-based design of substituted piperidines as a new class of highly efficacious oral direct Renin inhibitors. ACS Med Chem Lett, 5, 2014
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4PZX
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![BU of 4pzx by Molmil](/molmil-images/mine/4pzx) | Synthesis, Characterization and PK/PD Studies of a Series of Spirocyclic Pyranochromene BACE1 Inhibitors | Descriptor: | (4R,4a'R,10a'R)-7'-(5-chloropyridin-3-yl)-3',4',4a',10a'-tetrahydro-1'H-spiro[1,3-oxazole-4,5'-pyrano[3,4-b]chromen]-2-amine, Beta-secretase 1, NICKEL (II) ION | Authors: | Vigers, G.P.A. | Deposit date: | 2014-03-31 | Release date: | 2014-05-14 | Last modified: | 2014-10-15 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Synthesis, characterization, and PK/PD studies of a series of spirocyclic pyranochromene BACE1 inhibitors. Bioorg.Med.Chem.Lett., 24, 2014
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4PZW
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![BU of 4pzw by Molmil](/molmil-images/mine/4pzw) | Synthesis, Characterization and PK/PD Studies of a Series of Spirocyclic Pyranochromene BACE1 Inhibitors | Descriptor: | (4R,4a'S,10a'S)-7'-(5-chloropyridin-3-yl)-3',4',4a',10a'-tetrahydro-1'H-spiro[1,3-oxazole-4,5'-pyrano[3,4-b]chromen]-2-amine, Beta-secretase 1, NICKEL (II) ION | Authors: | Vigers, G.P.A. | Deposit date: | 2014-03-31 | Release date: | 2014-05-14 | Last modified: | 2014-10-15 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Synthesis, characterization, and PK/PD studies of a series of spirocyclic pyranochromene BACE1 inhibitors. Bioorg.Med.Chem.Lett., 24, 2014
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2ZHV
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![BU of 2zhv by Molmil](/molmil-images/mine/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
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![BU of 2zhu by Molmil](/molmil-images/mine/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
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![BU of 2zhs by Molmil](/molmil-images/mine/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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2ZHT
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![BU of 2zht by Molmil](/molmil-images/mine/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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4R91
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![BU of 4r91 by Molmil](/molmil-images/mine/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: | 2014-12-17 | Method: | X-RAY DIFFRACTION (1.58 Å) | Cite: | Discovery of potent iminoheterocycle BACE1 inhibitors. Bioorg.Med.Chem.Lett., 24, 2014
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4R95
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![BU of 4r95 by Molmil](/molmil-images/mine/4r95) | BACE-1 in complex with 2-(((1R,3S)-3-(((R)-4-(2-cyclohexylethyl)-2-iminio-1-methyl-5-oxoimidazolidin-4-yl)methyl)cyclohexyl)amino)quinolin-1-ium | Descriptor: | (2E,5R)-5-(2-cyclohexylethyl)-2-imino-3-methyl-5-{[(1S,3R)-3-(quinolin-2-ylamino)cyclohexyl]methyl}imidazolidin-4-one, 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: | 2014-12-17 | Method: | X-RAY DIFFRACTION (1.99 Å) | Cite: | Discovery of potent iminoheterocycle BACE1 inhibitors. Bioorg.Med.Chem.Lett., 24, 2014
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4R92
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![BU of 4r92 by Molmil](/molmil-images/mine/4r92) | BACE-1 in complex with (R)-4-(2-cyclohexylethyl)-4-(((1S,3R)-3-(isonicotinamido)cyclohexyl)methyl)-1-methyl-5-oxoimidazolidin-2-iminium | Descriptor: | Beta-secretase 1, L(+)-TARTARIC ACID, N-[(1R,3S)-3-{[(2E,4R)-4-(2-cyclohexylethyl)-2-imino-1-methyl-5-oxoimidazolidin-4-yl]methyl}cyclohexyl]pyridine-4-carboxamide | Authors: | Orth, P, Strickland, C, Caldwell, J.P. | Deposit date: | 2014-09-03 | Release date: | 2014-11-05 | Last modified: | 2014-12-17 | Method: | X-RAY DIFFRACTION (1.71 Å) | Cite: | Discovery of potent iminoheterocycle BACE1 inhibitors. Bioorg.Med.Chem.Lett., 24, 2014
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4RCE
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![BU of 4rce by Molmil](/molmil-images/mine/4rce) | Crystal structure of BACE1 in complex with aminooxazoline xanthene inhibitor 2 | Descriptor: | (4S)-2'-(2,2-dimethylpropoxy)-7'-(pyrimidin-5-yl)spiro[1,3-oxazole-4,9'-xanthen]-2-amine, Beta-secretase 1, IODIDE ION | Authors: | Whittington, D.A, Long, A.M. | Deposit date: | 2014-09-15 | Release date: | 2014-12-24 | Last modified: | 2015-01-14 | Method: | X-RAY DIFFRACTION (2.4 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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4RCD
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![BU of 4rcd by Molmil](/molmil-images/mine/4rcd) | Crystal structure of BACE1 in complex with a 2-aminooxazoline 4-azaxanthene inhibitor | Descriptor: | (5S)-7-(2-fluoropyridin-3-yl)-3-[(3-methyloxetan-3-yl)ethynyl]spiro[chromeno[2,3-b]pyridine-5,4'-[1,3]oxazol]-2'-amine, Beta-secretase 1, GLYCEROL, ... | Authors: | Whittington, D.A, Long, A.M. | Deposit date: | 2014-09-15 | Release date: | 2015-01-21 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Inhibitors of beta-Site Amyloid Precursor Protein Cleaving Enzyme (BACE1): Identification of (S)-7-(2-Fluoropyridin-3-yl)-3-((3-methyloxetan-3-yl)ethynyl)-5'H-spiro[chromeno[2,3-b]pyridine-5,4'-oxazol]-2'-amine (AMG-8718). J.Med.Chem., 57, 2014
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4R8Y
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![BU of 4r8y by Molmil](/molmil-images/mine/4r8y) | BACE-1 in complex with (R)-4-(2-cyclohexylethyl)-4-(((R)-1-(2-cyclopentylacetyl)pyrrolidin-3-yl)methyl)-1-methyl-5-oxoimidazolidin-2-iminium | Descriptor: | (2E,5R)-5-(2-cyclohexylethyl)-5-{[(3R)-1-(cyclopentylacetyl)pyrrolidin-3-yl]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: | 2014-12-17 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Discovery of potent iminoheterocycle BACE1 inhibitors. Bioorg.Med.Chem.Lett., 24, 2014
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4R5N
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![BU of 4r5n by Molmil](/molmil-images/mine/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: | 2023-09-20 | 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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4R93
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![BU of 4r93 by Molmil](/molmil-images/mine/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: | 2014-12-17 | Method: | X-RAY DIFFRACTION (1.71 Å) | Cite: | Discovery of potent iminoheterocycle BACE1 inhibitors. Bioorg.Med.Chem.Lett., 24, 2014
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2ZHR
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![BU of 2zhr by Molmil](/molmil-images/mine/2zhr) | |
2ZJK
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![BU of 2zjk by Molmil](/molmil-images/mine/2zjk) | |
4RCF
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![BU of 4rcf by Molmil](/molmil-images/mine/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: | 2017-11-22 | 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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2ZJN
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![BU of 2zjn by Molmil](/molmil-images/mine/2zjn) | |
3APP
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![BU of 3app by Molmil](/molmil-images/mine/3app) | |
4TRW
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![BU of 4trw by Molmil](/molmil-images/mine/4trw) | Structure of BACE1 complex with a syn-HEA-type inhibitor | Descriptor: | Beta-secretase 1, L-alpha-glutamyl-L-isoleucyl-N-[(2R,3S)-1-{[(1S)-1-carboxybutyl]amino}-2-hydroxy-5-methylhexan-3-yl]-3-thiophen-2-yl-L-alaninamide | Authors: | Akaji, K, Teruya, K, Akiyama, T, Sanjho, A, Yamashita, E, Nakagawa, A. | Deposit date: | 2014-06-18 | Release date: | 2015-07-01 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.85 Å) | Cite: | Evaluation of transition-state mimics in a superior BACE1 cleavage sequence as peptide-mimetic BACE1 inhibitors Bioorg.Med.Chem., 23, 2015
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4TRZ
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![BU of 4trz by Molmil](/molmil-images/mine/4trz) | Structure of BACE1 complex with 2-thiophenyl HEA-type inhibitor | Descriptor: | 2-thiophenyl HEA-type inhibitor, Beta-secretase 1 | Authors: | Akaji, K, Teruya, K, Akiyama, T, Sanjho, A, Yamashita, E, Nakagawa, A. | Deposit date: | 2014-06-18 | Release date: | 2015-07-01 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (3.25 Å) | Cite: | Evaluation of transition-state mimics in a superior BACE1 cleavage sequence as peptide-mimetic BACE1 inhibitors Bioorg.Med.Chem., 23, 2015
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