1YM2
| Crystal structure of human beta secretase complexed with NVP-AUR200 | Descriptor: | Beta-secretase 1, NVP-AUR200 INHIBITOR | Authors: | Hanessian, S, Yun, H, Hou, Y, Yang, G, Bayrakdarian, M, Therrien, E, Moitessier, N, Roggo, S, Veenstra, S. | Deposit date: | 2005-01-20 | Release date: | 2006-01-17 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Structure-based design, synthesis, and memapsin 2 (BACE) inhibitory activity of carbocyclic and heterocyclic peptidomimetics J.Med.Chem., 48, 2005
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1YM4
| Crystal structure of human beta secretase complexed with NVP-AMK640 | Descriptor: | Beta-secretase 1, NVP-AMK640 INHIBITOR | Authors: | Hanessian, S, Yun, H, Hou, Y, Yang, G, Bayrakdarian, M, Therrien, E, Moitessier, N, Roggo, S, Veenstra, S. | Deposit date: | 2005-01-20 | Release date: | 2006-01-17 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Structure-based design, synthesis, and memapsin 2 (BACE) inhibitory activity of carbocyclic and heterocyclic peptidomimetics J.Med.Chem., 48, 2005
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5CXZ
| SYK catalytic domain complexed with naphthyridine inhibitor | Descriptor: | CHLORIDE ION, GLYCEROL, N-{7-[4-(dimethylamino)phenyl]-1,6-naphthyridin-5-yl}propane-1,3-diamine, ... | Authors: | Thoma, G, Veenstra, S, Strang, R, Blanz, J, Vangrevelinghe, E, Berghausen, J, Lee, C.C, Zerwes, H.-G. | Deposit date: | 2015-07-29 | Release date: | 2015-09-16 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Orally bioavailable Syk inhibitors with activity in a rat PK/PD model. Bioorg.Med.Chem.Lett., 25, 2015
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3QBH
| Structure based design, synthesis and SAR of cyclic hydroxyethylamine (HEA) BACE-1 inhibitors | Descriptor: | (4S)-4-(2-hydroxy-5-{[(3S,4S,5R)-4-hydroxy-1,1-dioxido-5-{[3-(propan-2-yl)benzyl]amino}tetrahydro-2H-thiopyran-3-yl]methyl}benzyl)-3-propyl-1,3-oxazolidin-2-one, Beta-secretase 1 | Authors: | Rondeau, J.M. | Deposit date: | 2011-01-13 | Release date: | 2011-03-23 | Last modified: | 2017-10-11 | Method: | X-RAY DIFFRACTION (2.24 Å) | Cite: | Structure based design, synthesis and SAR of cyclic hydroxyethylamine (HEA) BACE-1 inhibitors. Bioorg.Med.Chem.Lett., 21, 2011
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3DV1
| Crystal structure of human beta-secretase in complex with NVP-ARV999 | Descriptor: | (2R,4S)-N-butyl-4-[(2S,5S,7R)-2,7-dimethyl-3,15-dioxo-1,4-diazacyclopentadecan-5-yl]-4-hydroxy-2-methylbutanamide, Beta-secretase 1 | Authors: | Rondeau, J.-M. | Deposit date: | 2008-07-18 | Release date: | 2009-02-24 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Macrocyclic peptidomimetic beta-secretase (BACE-1) inhibitors with activity in vivo. Bioorg.Med.Chem.Lett., 19, 2009
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3K5C
| Human BACE-1 complex with NB-216 | Descriptor: | (4S)-4-[(1R)-1-hydroxy-2-({1-[3-(1-methylethyl)phenyl]cyclopropyl}amino)ethyl]-19-(methoxymethyl)-11-oxa-3,16-diazatricyclo[15.3.1.1~6,10~]docosa-1(21),6(22),7,9,17,19-hexaen-2-one, Beta-secretase 1 | Authors: | Rondeau, J.-M. | Deposit date: | 2009-10-07 | Release date: | 2010-03-02 | Last modified: | 2017-11-01 | Method: | X-RAY DIFFRACTION (2.12 Å) | Cite: | Macrocyclic BACE-1 inhibitors acutely reduce Abeta in brain after po application. Bioorg.Med.Chem.Lett., 20, 2010
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3PI5
| Crystal Structure of Human Beta Secretase in Complex with BFG356 | Descriptor: | (3S,4S,5R)-3-(3-bromo-4-hydroxybenzyl)-5-[(3-cyclopropylbenzyl)amino]tetrahydro-2H-thiopyran-4-ol 1,1-dioxide, Beta-secretase 1 | Authors: | Rondeau, J.M. | Deposit date: | 2010-11-05 | Release date: | 2011-03-23 | Last modified: | 2017-03-01 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structure based design, synthesis and SAR of cyclic hydroxyethylamine (HEA) BACE-1 inhibitors. Bioorg.Med.Chem.Lett., 21, 2011
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3K5G
| Human bace-1 complex with bjc060 | Descriptor: | (1R,3S)-N-[(1S,2R)-1-benzyl-2-hydroxy-3-{[3-(1-methylethyl)benzyl]amino}propyl]-3-[1-methyl-1-(2-oxopiperidin-1-yl)ethyl]cyclohexanecarboxamide, Beta-secretase 1 | Authors: | Rondeau, J.-M. | Deposit date: | 2009-10-07 | Release date: | 2010-05-05 | Last modified: | 2017-11-01 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structure-based design and synthesis of novel P2/P3 modified, non-peptidic beta-secretase (BACE-1) inhibitors. Bioorg.Med.Chem.Lett., 20, 2010
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3K5D
| Crystal Structure of BACE-1 in complex with AHM178 | Descriptor: | Beta-secretase 1, N-acetyl-L-leucyl-N-[(4S,5S,7R)-8-(butylamino)-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]-L-methioninamide | Authors: | Rondeau, J.-M. | Deposit date: | 2009-10-07 | Release date: | 2010-05-05 | Last modified: | 2017-11-01 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Structure-based design and synthesis of novel P2/P3 modified, non-peptidic beta-secretase (BACE-1) inhibitors. Bioorg.Med.Chem.Lett., 20, 2010
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3K5F
| Human BACE-1 COMPLEX WITH AYH011 | Descriptor: | (1R,3S)-3-[1-(acetylamino)-1-methylethyl]-N-[(1S,2S,4R)-1-benzyl-5-(butylamino)-2-hydroxy-4-methyl-5-oxopentyl]cyclohexanecarboxamide, Beta-secretase 1 | Authors: | Rondeau, J.-M. | Deposit date: | 2009-10-07 | Release date: | 2010-05-05 | Last modified: | 2017-11-01 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Structure-based design and synthesis of novel P2/P3 modified, non-peptidic beta-secretase (BACE-1) inhibitors. Bioorg.Med.Chem.Lett., 20, 2010
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3DV5
| Crystal structure of human beta-secretase in complex with NVP-BAV544 | Descriptor: | (3S,14R,16S)-16-[(1R)-1-hydroxy-2-{[3-(1-methylethyl)benzyl]amino}ethyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5- dione, Beta-secretase 1 | Authors: | Rondeau, J.-M. | Deposit date: | 2008-07-18 | Release date: | 2009-02-24 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Macrocyclic peptidomimetic beta-secretase (BACE-1) inhibitors with activity in vivo. Bioorg.Med.Chem.Lett., 19, 2009
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5CY3
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3DUY
| Crystal structure of human beta-secretase in complex with NVP-AFJ144 | Descriptor: | (2R,4S,5S)-N-butyl-4-hydroxy-2,7-dimethyl-5-{[N-(4-methylpentanoyl)-L-methionyl]amino}octanamide, Beta-secretase 1 | Authors: | Rondeau, J.-M. | Deposit date: | 2008-07-18 | Release date: | 2009-02-24 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.97 Å) | Cite: | Structure-based design and synthesis of macrocyclic peptidomimetic beta-secretase (BACE-1) inhibitors. Bioorg.Med.Chem.Lett., 19, 2009
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5CXH
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5QCW
| Crystal structure of BACE complex with BMC021 | Descriptor: | (2R,4S)-N-butyl-4-[(2S,5S,7R)-2,7-dimethyl-3,15-dioxo-1,4-diazacyclopentadecan-5-yl]-4-hydroxy-2-methylbutanamide, Beta-secretase 1 | Authors: | Rondeau, J.M, Shao, C, Yang, H, Burley, S.K. | Deposit date: | 2017-12-01 | Release date: | 2020-06-03 | Last modified: | 2021-02-10 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J.Comput.Aided Mol.Des., 34, 2020
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5QD7
| Crystal structure of BACE complex with BMC014 | Descriptor: | (4S)-4-[(1R)-1-hydroxy-2-({1-[3-(1-methylethyl)phenyl]cyclopropyl}amino)ethyl]-19-(methoxymethyl)-11-oxa-3,16-diazatric yclo[15.3.1.1~6,10~]docosa-1(21),6(22),7,9,17,19-hexaen-2-one, Beta-secretase 1 | Authors: | Rondeau, J.M, Shao, C, Yang, H, Burley, S.K. | Deposit date: | 2017-12-01 | Release date: | 2020-06-03 | Last modified: | 2021-02-10 | Method: | X-RAY DIFFRACTION (2.12 Å) | Cite: | D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J.Comput.Aided Mol.Des., 34, 2020
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5QDB
| Crystal structure of BACE complex with BMC002 | Descriptor: | (3S,14R,16S)-16-[(1R)-1-hydroxy-2-{[3-(1-methylethyl)benzyl]amino}ethyl]-3,4,14-trimethyl-1,4-diazacyclohexadecane-2,5- dione, Beta-secretase 1 | Authors: | Rondeau, J.M, Shao, C, Yang, H, Burley, S.K. | Deposit date: | 2017-12-01 | Release date: | 2020-06-03 | Last modified: | 2021-02-10 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J.Comput.Aided Mol.Des., 34, 2020
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5QCQ
| Crystal structure of BACE complex with BMC025 | Descriptor: | (2R,4S,5S)-N-butyl-4-hydroxy-2,7-dimethyl-5-{[N-(4-methylpentanoyl)-L-methionyl]amino}octanamide, Beta-secretase 1 | Authors: | Rondeau, J.M, Shao, C, Yang, H, Burley, S.K. | Deposit date: | 2017-12-01 | Release date: | 2020-06-03 | Last modified: | 2021-02-10 | Method: | X-RAY DIFFRACTION (1.97 Å) | Cite: | D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies. J.Comput.Aided Mol.Des., 34, 2020
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