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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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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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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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
 | | 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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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
 | | 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
 | | 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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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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4PEP
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4OD9
 | | Structure of Cathepsin D with inhibitor N-(3,4-dimethoxybenzyl)-Nalpha-{N-[(3,4-dimethoxyphenyl)acetyl]carbamimidoyl}-D-phenylalaninamide | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ACETATE ION, ... | | Authors: | Graedler, U, Czodrowski, P, Tsaklakidis, C, Klein, M, Maskos, K, Leuthner, B. | | Deposit date: | 2014-01-10 | | Release date: | 2014-08-13 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structure-based optimization of non-peptidic Cathepsin D inhibitors.
Bioorg.Med.Chem.Lett., 24, 2014
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4OC6
 | | Structure of Cathepsin D with inhibitor 2-bromo-N-[(2S,3S)-4-{[2-(2,4-dichlorophenyl)ethyl][3-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propanoyl]amino}-3-hydroxy-1-(3-phenoxyphenyl)butan-2-yl]-4,5-dimethoxybenzamide | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-bromo-N-[(2S,3S)-4-{[2-(2,4-dichlorophenyl)ethyl][3-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propanoyl]amino}-3-hydroxy-1-(3-phenoxyphenyl)butan-2-yl]-4,5-dimethoxybenzamide, Cathepsin D heavy chain, ... | | Authors: | Graedler, U, Czodrowski, P, Tsaklakidis, C, Klein, M, Maskos, K, Leuthner, B. | | Deposit date: | 2014-01-08 | | Release date: | 2014-08-13 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.64 Å) | | Cite: | Structure-based optimization of non-peptidic Cathepsin D inhibitors.
Bioorg.Med.Chem.Lett., 24, 2014
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4OBZ
 | | Structure of Cathepsin D with inhibitor 2-(3,4-dimethoxyphenyl)-N-[N-(4-methylbenzyl)carbamimidoyl]acetamide | | Descriptor: | 2-(3,4-dimethoxyphenyl)-N-[N-(4-methylbenzyl)carbamimidoyl]acetamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Graedler, U, Czodrowski, P, Tsaklakidis, C, Klein, M, Maskos, K, Leuthner, B. | | Deposit date: | 2014-01-08 | | Release date: | 2014-08-13 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Structure-based optimization of non-peptidic Cathepsin D inhibitors.
Bioorg.Med.Chem.Lett., 24, 2014
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4N00
 | | Discovery of 7-THP chromans: BACE1 inhibitors that reduce A-beta in the CNS | | Descriptor: | (4R,4a'S,10a'S)-2-amino-8'-(2-fluoropyridin-3-yl)-1-methyl-3',4',4a',10a'-tetrahydro-1'H-spiro[imidazole-4,10'-pyrano[4,3-b]chromen]-5(1H)-one, Beta-secretase 1, NICKEL (II) ION | | Authors: | Vigers, G.P.A, Smith, D. | | Deposit date: | 2013-09-30 | | Release date: | 2014-05-14 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Discovery of 7-tetrahydropyran-2-yl chromans: beta-site amyloid precursor protein cleaving enzyme 1 (BACE1) inhibitors that reduce amyloid beta-protein (A beta ) in the central nervous system.
J.Med.Chem., 57, 2014
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4LXM
 | | Crystal Structure of Human Beta Secretase in Complex with compound 12a | | Descriptor: | (1S,3S,4S,5R)-3-{4-amino-3-fluoro-5-[(1,1,1,3,3,3-hexafluoropropan-2-yl)oxy]benzyl}-5-[(3-tert-butylbenzyl)amino]tetrahydro-2H-thiopyran-4-ol 1-oxide, Beta-secretase 1 | | Authors: | Rondeau, J.M, Bourgier, E. | | Deposit date: | 2013-07-30 | | Release date: | 2013-08-28 | | Last modified: | 2017-11-15 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Discovery of cyclic sulfoxide hydroxyethylamines as potent and selective beta-site APP-cleaving enzyme 1 (BACE1) inhibitors: structure based design and in vivo reduction of amyloid beta-peptides.
Bioorg.Med.Chem.Lett., 23, 2013
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4LXK
 | | Crystal Structure of Human Beta Secretase in Complex with compound 11d | | Descriptor: | (1R,3S,4S,5R)-3-(4-amino-3-fluoro-5-{[(2R)-1,1,1-trifluoro-3-methoxypropan-2-yl]oxy}benzyl)-5-[(3-tert-butylbenzyl)amino]tetrahydro-2H-thiopyran-4-ol 1-oxide, Beta-secretase 1, GLYCEROL | | Authors: | Rondeau, J.M, Bourgier, E. | | Deposit date: | 2013-07-30 | | Release date: | 2013-08-28 | | Last modified: | 2017-11-15 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Discovery of cyclic sulfoxide hydroxyethylamines as potent and selective beta-site APP-cleaving enzyme 1 (BACE1) inhibitors: structure based design and in vivo reduction of amyloid beta-peptides.
Bioorg.Med.Chem.Lett., 23, 2013
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4LXA
 | | Crystal Structure of Human Beta Secretase in Complex with Compound 11a | | Descriptor: | (1R,3S,4S,5R)-3-{4-amino-3-fluoro-5-[(1,1,1,3,3,3-hexafluoropropan-2-yl)oxy]benzyl}-5-[(3-tert-butylbenzyl)amino]tetrahydro-2H-thiopyran-4-ol 1-oxide, Beta-secretase 1, GLYCEROL, ... | | Authors: | Rondeau, J.M, Bourgier, E. | | Deposit date: | 2013-07-29 | | Release date: | 2013-08-28 | | Last modified: | 2017-11-15 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Discovery of cyclic sulfoxide hydroxyethylamines as potent and selective beta-site APP-cleaving enzyme 1 (BACE1) inhibitors: structure based design and in vivo reduction of amyloid beta-peptides.
Bioorg.Med.Chem.Lett., 23, 2013
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4LP9
 | | Endothiapepsin complexed with Phe-reduced-Tyr peptide. | | Descriptor: | Endothiapepsin, GLYCEROL, SULFATE ION, ... | | Authors: | Guo, J, Cooper, J.B, Wood, S.P. | | Deposit date: | 2013-07-15 | | Release date: | 2014-01-15 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | The structure of endothiapepsin complexed with a Phe-Tyr reduced-bond inhibitor at 1.35 angstrom resolution.
Acta Crystallogr F Struct Biol Commun, 70, 2014
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4LHH
 | | Endothiapepsin in complex with 2mM acylhydrazone inhibitor | | Descriptor: | (2S)-2-azanyl-3-(3H-indol-3-yl)-N-[(E)-(2,4,6-trimethylphenyl)methylideneamino]propanamide, ACETATE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Radeva, N, Heine, A, Klebe, G. | | Deposit date: | 2013-07-01 | | Release date: | 2014-04-02 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | Structure-based design of inhibitors of the aspartic protease endothiapepsin by exploiting dynamic combinatorial chemistry.
Angew.Chem.Int.Ed.Engl., 53, 2014
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4LC7
 | | Aminooxazoline inhibitor of BACE-1 | | Descriptor: | (3aR,7aR)-3a-[3-(5-chloropyridin-3-yl)phenyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-amine, Beta-Secretase-1, NICKEL (II) ION | | Authors: | Huestis, M.P, Liu, W, Volgraf, M, Purkey, H.E, Wu, C, Wang, W, Smith, D, Vigers, G.P.A, Dutcher, D, Hunt, K.W, Siu, M. | | Deposit date: | 2013-06-21 | | Release date: | 2013-09-18 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Diethylaminosulfur Trifluoride-Mediated Intramolecular Cyclization of 2-hydroxycycloalkylureas to Fused Bicyclic Aminooxazoline Compounds and Evaluation of Their Biochemical Activity Against β-Secretase-1 (BACE-1)
Tetrahedron Lett., 2013
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4LBT
 | | Endothiapepsin in complex with 100mM acylhydrazone inhibitor | | Descriptor: | (2S)-2-azanyl-3-(3H-indol-3-yl)-N-[(E)-(2,4,6-trimethylphenyl)methylideneamino]propanamide, DIMETHYL SULFOXIDE, Endothiapepsin, ... | | Authors: | Radeva, N, Heine, A, Winquist, J, Klebe, G. | | Deposit date: | 2013-06-21 | | Release date: | 2014-04-02 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.251 Å) | | Cite: | Structure-based design of inhibitors of the aspartic protease endothiapepsin by exploiting dynamic combinatorial chemistry.
Angew.Chem.Int.Ed.Engl., 53, 2014
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4LAP
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4L7J
 | | Diethylaminosulfur Trifluoride-Mediated Intramolecular Cyclization of 2-hydroxy-benzylureas to Fused Bicyclic Aminooxazoline Compounds and Evaluation of Their Biochemical Activity Against Beta-Secretase-1 (BACE-1) | | Descriptor: | 2-[(3aS,7aR)-2-amino-3a-(2,4-difluorophenyl)-3a,6,7,7a-tetrahydro[1,3]oxazolo[4,5-c]pyridin-5(4H)-yl]pyridine-3-carbonitrile, ACETATE ION, Beta-secretase 1 | | Authors: | Huestis, M.P, Liu, W, Volgraf, M, Purkey, H.E, Wang, W, Yu, C, Wu, P, Smith, D, Vigers, G, Dutcher, D, Geck Do, M.K, Hunt, K.W, Siu, M. | | Deposit date: | 2013-06-13 | | Release date: | 2013-09-18 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.651 Å) | | Cite: | Diethylaminosulfur Trifluoride-Mediated Intramolecular Cyclization of 2-hydroxycycloalkylureas to Fused Bicyclic Aminooxazoline Compounds and Evaluation of Their Biochemical Activity Against β-Secretase-1 (BACE-1)
Tetrahedron Lett., 2013
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4L7H
 | | Diethylaminosulfur Trifluoride-Mediated Intramolecular Cyclization of 2-hydroxy-benzylureas to Fused Bicyclic Aminooxazoline Compounds and Evaluation of Their Biochemical Activity Against Beta-Secretase-1 (BACE-1) | | Descriptor: | 2-[(3aR,7aR)-2-amino-7a-(2,4-difluorophenyl)-3a,6,7,7a-tetrahydro[1,3]oxazolo[5,4-c]pyridin-5(4H)-yl]pyridine-3-carbonitrile, ACETATE ION, Beta-secretase 1, ... | | Authors: | Huestis, M.P, Liu, W, Volgraf, M, Purkey, H.E, Wang, W, Yu, C, Wu, P, Smith, D, Vigers, G, Dutcher, D, Geck Do, M.K, Hunt, K.W, Siu, M. | | Deposit date: | 2013-06-13 | | Release date: | 2013-09-18 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Diethylaminosulfur Trifluoride-Mediated Intramolecular Cyclization of 2-hydroxycycloalkylureas to Fused Bicyclic Aminooxazoline Compounds and Evaluation of Their Biochemical Activity Against β-Secretase-1 (BACE-1)
Tetrahedron Lett., 2013
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4L7G
 | | Diethylaminosulfur Trifluoride-Mediated Intramolecular Cyclization of 2-hydroxy-benzylureas to Fused Bicyclic Aminooxazoline Compounds and Evaluation of Their Biochemical Activity Against Beta-Secretase-1 (BACE1) | | Descriptor: | (3aS,7aR)-7a-[3-(pyrimidin-5-yl)phenyl]-3a,6,7,7a-tetrahydro-4H-pyrano[4,3-d][1,3]oxazol-2-amine, Beta-secretase 1, DIMETHYL SULFOXIDE | | Authors: | Huestis, M.P, Liu, W, Volgraf, M, Purkey, H, Wang, W, Yu, C, Wu, P, Smith, D, Vigers, G, Dutcher, D, Geck Do, M.K, Hunt, K.W, Siu, M. | | Deposit date: | 2013-06-13 | | Release date: | 2013-09-18 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.38 Å) | | Cite: | Diethylaminosulfur Trifluoride-Mediated Intramolecular Cyclization of 2-hydroxycycloalkylureas to Fused Bicyclic Aminooxazoline Compounds and Evaluation of Their Biochemical Activity Against β-Secretase-1 (BACE-1)
Tetrahedron Lett., 2013
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