4XX4
 
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4XX3
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4XKX
 | | Crystal structure of BACE1 in complex with 2-aminooxazoline 3-azaxanthene inhibitor 28 | | Descriptor: | (5S)-7-(2-fluoropyridin-3-yl)-3-(2-fluoropyridin-4-yl)spiro[chromeno[2,3-c]pyridine-5,4'-[1,3]oxazol]-2'-amine, Beta-secretase 1, GLYCEROL, ... | | Authors: | Whittington, D.A, Long, A.M. | | Deposit date: | 2015-01-12 | | Release date: | 2015-02-04 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Development of 2-aminooxazoline 3-azaxanthenes as orally efficacious beta-secretase inhibitors for the potential treatment of Alzheimer's disease.
Bioorg.Med.Chem.Lett., 25, 2015
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4X7I
 | | Crystal Structure of BACE with amino thiazine inhibitor LY2886721 | | Descriptor: | Beta-secretase 1, GLYCEROL, N-{3-[(4aS,7aS)-2-amino-4a,5-dihydro-4H-furo[3,4-d][1,3]thiazin-7a(7H)-yl]-4-fluorophenyl}-5-fluoropyridine-2-carboxamide | | Authors: | Timm, D.E. | | Deposit date: | 2014-12-09 | | Release date: | 2014-12-24 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | The Potent BACE1 Inhibitor LY2886721 Elicits Robust Central A beta Pharmacodynamic Responses in Mice, Dogs, and Humans.
J.Neurosci., 35, 2015
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4X2L
 | | Crystal structure of human BACE-1 bound to Compound 6 | | Descriptor: | (4S)-4-(2,4-difluorophenyl)-4-methyl-5,6-dihydro-4H-1,3-thiazin-2-amine, Beta-secretase 1, DIMETHYL SULFOXIDE, ... | | Authors: | Vajdos, F.F, Parris, K. | | Deposit date: | 2014-11-26 | | Release date: | 2015-03-04 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Discovery of a Series of Efficient, Centrally Efficacious BACE1 Inhibitors through Structure-Based Drug Design.
J.Med.Chem., 58, 2015
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4WY6
 | | Crystal structure of human BACE-1 bound to Compound 36 | | Descriptor: | (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(fluoromethyl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazin-2-amine, Beta-secretase 1, DIMETHYL SULFOXIDE, ... | | Authors: | Vajdos, F.F. | | Deposit date: | 2014-11-15 | | Release date: | 2015-03-04 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Discovery of a Series of Efficient, Centrally Efficacious BACE1 Inhibitors through Structure-Based Drug Design.
J.Med.Chem., 58, 2015
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4WY1
 | | Crystal structure of human BACE-1 bound to Compound 24B | | Descriptor: | (4aR,8aS)-8a-(2,4-difluorophenyl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazin-2-amine, Beta-secretase 1 | | Authors: | Vajdos, F.F, Parris, K. | | Deposit date: | 2014-11-14 | | Release date: | 2015-03-04 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.98 Å) | | Cite: | Discovery of a Series of Efficient, Centrally Efficacious BACE1 Inhibitors through Structure-Based Drug Design.
J.Med.Chem., 58, 2015
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4WTU
 | | Crystal structure of BACE1 in complex with 2-aminooxazoline 3-aza-4-fluoro-xanthene inhibitor 22 | | Descriptor: | (5S)-3-(5,6-dihydro-2H-pyran-3-yl)-1-fluoro-7-(2-fluoropyridin-3-yl)spiro[chromeno[2,3-c]pyridine-5,4'-[1,3]oxazol]-2'-amine, Beta-secretase 1, GLYCEROL, ... | | Authors: | Whittington, D.A, Long, A.M. | | Deposit date: | 2014-10-30 | | Release date: | 2015-03-04 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | An Orally Available BACE1 Inhibitor That Affords Robust CNS A beta Reduction without Cardiovascular Liabilities.
Acs Med.Chem.Lett., 6, 2015
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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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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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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: | 2024-10-30 | | 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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4S1G
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4RZ1
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4RYG
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4RYC
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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: | 2024-10-30 | | 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
 | | 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: | 2024-10-09 | | 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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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: | 2024-10-30 | | 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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4RLD
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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: | 2024-10-30 | | 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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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: | 2024-11-06 | | 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
 | | 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 | | Last modified: | 2024-11-06 | | 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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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: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | Discovery of potent iminoheterocycle BACE1 inhibitors.
Bioorg.Med.Chem.Lett., 24, 2014
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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: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.71 Å) | | Cite: | Discovery of potent iminoheterocycle BACE1 inhibitors.
Bioorg.Med.Chem.Lett., 24, 2014
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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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