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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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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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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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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4PEP
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![BU of 4pep by Molmil](/molmil-images/mine/4pep) | |
4RYG
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![BU of 4ryg by Molmil](/molmil-images/mine/4ryg) | |
4TRY
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![BU of 4try by Molmil](/molmil-images/mine/4try) | Structure of BACE1 complex with a HEA-type inhibitor | Descriptor: | Beta-secretase 1, GLU-ILE-TIH-THC-NVA | Authors: | Akaji, K, Teruya, K, Akiyama, T, Sanjho, A, Yamashita, E, Nakagawa, A. | Deposit date: | 2014-06-18 | Release date: | 2015-07-29 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.75 Å) | Cite: | Structure of BACE1 complex with an anti-HMC-type inhibitor to be published
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4RLD
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![BU of 4rld by Molmil](/molmil-images/mine/4rld) | |
4RRS
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![BU of 4rrs by Molmil](/molmil-images/mine/4rrs) | 8-Tetrahydropyran-2-yl chromans: highly selective beta-site amyloid precursor protein cleaving enzyme 1 (BACE1) inhibitors | Descriptor: | (4R,4a'R,10a'S)-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: | 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: | 2014-12-31 | 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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4RRO
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![BU of 4rro by Molmil](/molmil-images/mine/4rro) | 8-Tetrahydropyran-2-yl chromans: highly selective beta-site amyloid precursor protein cleaving enzyme 1 (BACE1) inhibitors | Descriptor: | (4S,4a'R,10a'S)-2-amino-8'-(2-fluoropyridin-3-yl)-1,4a'-dimethyl-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: | 2014-12-31 | 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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4RYC
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![BU of 4ryc by Molmil](/molmil-images/mine/4ryc) | |
4RZ1
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![BU of 4rz1 by Molmil](/molmil-images/mine/4rz1) | |
4RRN
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![BU of 4rrn by Molmil](/molmil-images/mine/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: | 2014-12-31 | 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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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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4S1G
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![BU of 4s1g by Molmil](/molmil-images/mine/4s1g) | |
3HVG
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![BU of 3hvg by Molmil](/molmil-images/mine/3hvg) | Structure of bace (beta secretase) in Complex with EV0 | Descriptor: | 2-amino-6-propylpyrimidin-4(3H)-one, Beta-secretase 1, GLYCEROL | Authors: | Godemann, R, Madden, J, Kramer, J, Smith, M.A, Barker, J, Ebneth, A. | Deposit date: | 2009-06-16 | Release date: | 2009-11-03 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.26 Å) | Cite: | Fragment-Based Discovery of BACE1 Inhibitors Using Functional Assays Biochemistry, 48, 2009
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3HW1
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![BU of 3hw1 by Molmil](/molmil-images/mine/3hw1) | Structure of Bace (beta secretase) in complex with ligand EV2 | Descriptor: | 3-pyrrolidin-1-ylquinoxalin-2-amine, Beta-secretase 1, GLYCEROL | Authors: | Godemann, R, Madden, J, Kramer, J, Smith, M.A, Barker, J, Ebneth, A. | Deposit date: | 2009-06-17 | Release date: | 2009-11-03 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.48 Å) | Cite: | Fragment-Based Discovery of BACE1 Inhibitors Using Functional Assays Biochemistry, 48, 2009
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3I25
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![BU of 3i25 by Molmil](/molmil-images/mine/3i25) | Potent Beta-Secretase 1 hydroxyethylene Inhibitor | Descriptor: | Beta-secretase 1, N-[(2S,3S,5R)-1-(3,5-difluorophenoxy)-3-hydroxy-5-(2-methoxyethoxy)-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: | Lindberg, J.D, Borkakoti, N, Nystrom, S. | Deposit date: | 2009-06-29 | Release date: | 2010-06-02 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Discovery of potent BACE-1 inhibitors containing a new hydroxyethylene (HE) scaffold: exploration of P1' alkoxy residues and an aminoethylene (AE) central core Bioorg.Med.Chem., 18, 2010
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3IND
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![BU of 3ind by Molmil](/molmil-images/mine/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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3IVH
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![BU of 3ivh by Molmil](/molmil-images/mine/3ivh) | |