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2VIE
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HUMAN BACE-1 IN COMPLEX WITH N-((1S,2R)-1-BENZYL-2-HYDROXY-3-((1,1,5- TRIMETHYLHEXYL)AMINO)PROPYL)-3-(ETHYLAMINO)-5-(2-OXOPYRROLIDIN-1-YL) BENZAMIDE
Descriptor:BETA-SECRETASE 1, N-{(1S,2R)-1-benzyl-2-hydroxy-3-[(1,1,5-trimethylhexyl)amino]propyl}-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide
Authors:Clarke, B., Demont, E., Dingwall, C., Dunsdon, R., Faller, A., Hawkins, J., Hussain, I., MacPherson, D., Maile, G., Matico, R., Milner, P., Mosley, J., Naylor, A., O'Brien, A., Redshaw, S., Riddell, D., Rowland, P., Soleil, V., Smith, K., Stanway, S., Stemp, G., Sweitzer, S., Theobald, P., Vesey, D., Walter, D.S., Ward, J., Wayne, G.
Deposit date:2007-11-30
Release date:2008-01-29
Last modified:2019-05-15
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Bace-1 Inhibitors Part 2: Identification of Hydroxy Ethylamines (Heas) with Reduced Peptidic Character.
Bioorg.Med.Chem.Lett., 18, 2008
2VIJ
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HUMAN BACE-1 IN COMPLEX WITH 3-(1,1-DIOXIDOTETRAHYDRO-2H-1,2-THIAZIN- 2-YL)-5-(ETHYLAMINO)-N-((1S,2R)-2-HYDROXY-1-(PHENYLMETHYL)-3-(1,2,3,4- TETRAHYDRO-1-NAPHTHALENYLAMINO)PROPYL)BENZAMIDE
Descriptor:BETA-SECRETASE 1, N-{(1S,2R)-1-benzyl-2-hydroxy-3-[(1S)-1,2,3,4-tetrahydronaphthalen-1-ylamino]propyl}-3-(1,1-dioxido-1,2-thiazinan-2-yl)-5-(ethylamino)benzamide
Authors:Beswick, P., Charrier, N., Clarke, B., Demont, E., Dingwall, C., Dunsdon, R., Faller, A., Gleave, R., Hawkins, J., Hussain, I., Johnson, C.N., Macpherson, D., Maile, G., Matico, R., Milner, P., Mosley, J., Naylor, A., O'Brien, A., Redshaw, S., Riddell, D., Rowland, P., Skidmore, J., Soleil, V., Smith, K.J., Stanway, S., Stemp, G., Stuart, A., Sweitzer, S., Theobald, P., Vesey, D., Walter, D.S., Ward, J., Wayne, G.
Deposit date:2007-12-04
Release date:2008-01-29
Last modified:2019-05-15
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Bace-1 Inhibitors Part 3: Identification of Hydroxy Ethylamines (Heas) with Nanomolar Potency in Cells.
Bioorg.Med.Chem.Lett., 18, 2008
2VIY
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HUMAN BACE-1 IN COMPLEX WITH N-((1S,2R)-3-(((1S)-2-(CYCLOHEXYLAMINO)- 1-METHYL-2-OXOETHYL)AMINO)-2-HYDROXY-1-(PHENYLMETHYL)PROPYL)-3-(PENTYLSULFONYL)BENZAMIDE
Descriptor:BETA-SECRETASE 1, N-[(1S,2R)-1-benzyl-3-{[(1S)-2-(cyclohexylamino)-1-methyl-2-oxoethyl]amino}-2-hydroxypropyl]-3-(pentylsulfonyl)benzamide
Authors:Clarke, B., Demont, E., Dingwall, C., Dunsdon, R., Faller, A., Hawkins, J., Hussain, I., MacPherson, D., Maile, G., Matico, R., Milner, P., Mosley, J., Naylor, A., O'Brien, A., Redshaw, S., Riddell, D., Rowland, P., Soleil, V., Smith, K., Stanway, S., Stemp, G., Sweitzer, S., Theobald, P., Vesey, D., Walter, D.S., Ward, J., Wayne, G.
Deposit date:2007-12-06
Release date:2008-01-29
Last modified:2019-05-15
Method:X-RAY DIFFRACTION (1.82 Å)
Cite:Bace-1 Inhibitors Part 1: Identification of Novel Hydroxy Ethylamines (Heas).
Bioorg.Med.Chem.Lett., 18, 2008
2VIZ
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HUMAN BACE-1 IN COMPLEX WITH N-((1S,2R)-3-(((1S)-2-(CYCLOHEXYLAMINO)- 1-METHYL-2-OXOETHYL)AMINO)-2-HYDROXY-1-(PHENYLMETHYL)PROPYL)-3-(2-OXO- 1-PYRROLIDINYL)-5-(PROPYLOXY)BENZAMIDE
Descriptor:BETA-SECRETASE 1, N-[(1S,2R)-1-benzyl-3-{[(1S)-2-(cyclohexylamino)-1-methyl-2-oxoethyl]amino}-2-hydroxypropyl]-3-(2-oxo-2,3-dihydro-1H-pyrrol-1-yl)-5-propoxybenzamide
Authors:Clarke, B., Demont, E., Dingwall, C., Dunsdon, R., Faller, A., Hawkins, J., Hussain, I., MacPherson, D., Maile, G., Matico, R., Milner, P., Mosley, J., Naylor, A., O'Brien, A., Redshaw, S., Riddell, D., Rowland, P., Soleil, V., Smith, K., Stanway, S., Stemp, G., Sweitzer, S., Theobald, P., Vesey, D., Walter, D.S., Ward, J., Wayne, G.
Deposit date:2007-12-06
Release date:2008-01-29
Last modified:2019-05-15
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Bace-1 Inhibitors Part 1: Identification of Novel Hydroxy Ethylamines (Heas).
Bioorg.Med.Chem.Lett., 18, 2008
2VJ6
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HUMAN BACE-1 IN COMPLEX WITH N-((1S,2R)-3-(((1S)-2-(CYCLOHEXYLAMINO)- 1-METHYL-2-OXOETHYL)AMINO)-2-HYDROXY-1-(PHENYLMETHYL)PROPYL)-3-(ETHYLAMINO)-5-(2-OXO-1-PYRROLIDINYL)BENZAMIDE
Descriptor:BETA-SECRETASE 1, N-[(1S,2R)-1-benzyl-3-{[(1S)-2-(cyclohexylamino)-1-methyl-2-oxoethyl]amino}-2-hydroxypropyl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide
Authors:Clarke, B., Demont, E., Dingwall, C., Dunsdon, R., Faller, A., Hawkins, J., Hussain, I., MacPherson, D., Maile, G., Matico, R., Milner, P., Mosley, J., Naylor, A., O'Brien, A., Redshaw, S., Riddell, D., Rowland, P., Soleil, V., Smith, K., Stanway, S., Stemp, G., Sweitzer, S., Theobald, P., Vesey, D., Walter, D.S., Ward, J., Wayne, G.
Deposit date:2007-12-06
Release date:2008-01-29
Last modified:2019-05-15
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Bace-1 Inhibitors Part 2: Identification of Hydroxy Ethylamines (Heas) with Reduced Peptidic Character.
Bioorg.Med.Chem.Lett., 18, 2008
2VJ7
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HUMAN BACE-1 IN COMPLEX WITH 3-(ETHYLAMINO)-N-((1S,2R)-2-HYDROXY-1-(PHENYLMETHYL)-3-(((3-(TRIFLUOROMETHYL)PHENYL)METHYL)AMINO)PROPYL)-5-(2-OXO-1-PYRROLIDINYL)BENZAMIDE
Descriptor:BETA-SECRETASE 1, N-[(1S,2R)-1-benzyl-2-hydroxy-3-{[3-(trifluoromethyl)benzyl]amino}propyl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide
Authors:Clarke, B., Demont, E., Dingwall, C., Dunsdon, R., Faller, A., Hawkins, J., Hussain, I., MacPherson, D., Maile, G., Matico, R., Milner, P., Mosley, J., Naylor, A., O'Brien, A., Redshaw, S., Riddell, D., Rowland, P., Soleil, V., Smith, K., Stanway, S., Stemp, G., Sweitzer, S., Theobald, P., Vesey, D., Walter, D.S., Ward, J., Wayne, G.
Deposit date:2007-12-06
Release date:2008-01-29
Last modified:2019-05-15
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Bace-1 Inhibitors Part 2: Identification of Hydroxy Ethylamines (Heas) with Reduced Peptidic Character.
Bioorg.Med.Chem.Lett., 18, 2008
2VJ9
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HUMAN BACE-1 IN COMPLEX WITH N-((1S,2R)-3-(CYCLOHEXYLAMINO)-2-HYDROXY- 1-(PHENYLMETHYL)PROPYL)-3-(ETHYLAMINO)-5-(2-OXO-1-PYRROLIDINYL) BENZAMIDE
Descriptor:BETA-SECRETASE 1, N-[(1S,2R)-1-benzyl-3-(cyclohexylamino)-2-hydroxypropyl]-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzamide
Authors:Clarke, B., Demont, E., Dingwall, C., Dunsdon, R., Faller, A., Hawkins, J., Hussain, I., MacPherson, D., Maile, G., Matico, R., Milner, P., Mosley, J., Naylor, A., O'Brien, A., Redshaw, S., Riddell, D., Rowland, P., Soleil, V., Smith, K., Stanway, S., Stemp, G., Sweitzer, S., Theobald, P., Vesey, D., Walter, D.S., Ward, J., Wayne, G.
Deposit date:2007-12-07
Release date:2008-01-29
Last modified:2019-05-15
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Bace-1 Inhibitors Part 2: Identification of Hydroxy Ethylamines (Heas) with Reduced Peptidic Character.
Bioorg.Med.Chem.Lett., 18, 2008
3OOZ
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BACE1 IN COMPLEX WITH THE AMINOHYDANTOIN COMPOUND 102
Descriptor:Beta-secretase 1, (5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[4-fluoro-3-(5-fluoropent-1-yn-1-yl)phenyl]-3-methyl-3,5-dihydro-4H-imidazol-4-one
Authors:Olland, A.M.
Deposit date:2010-08-31
Release date:2011-08-31
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Design and Synthesis of Aminohydantoins as Potent and Selective Human beta-Secretase (BACE1) Inhibitors with Enhanced Brain Permeability
Bioorg.Med.Chem.Lett., 20, 2010
4XRY
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HUMAN CYTOCHROME P450 2D6 BACE1 INHIBITOR 5 COMPLEX
Descriptor:Cytochrome P450 2D6, PROTOPORPHYRIN IX CONTAINING FE, (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(1-methyl-1H-pyrazol-4-yl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazin-2-amine, ...
Authors:Johnson, E.F., Fan, Y.
Deposit date:2015-01-21
Release date:2015-05-20
Last modified:2017-09-27
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Utilizing Structures of CYP2D6 and BACE1 Complexes To Reduce Risk of Drug-Drug Interactions with a Novel Series of Centrally Efficacious BACE1 Inhibitors.
J.Med.Chem., 58, 2015
4XRZ
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HUMAN CYTOCHROME P450 2D6 BACE1 INHIBITOR 6 COMPLEX
Descriptor:Cytochrome P450 2D6, PROTOPORPHYRIN IX CONTAINING FE, (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(1H-pyrazol-4-yl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazin-2-amine, ...
Authors:Johnson, E.F., Fan, Y.
Deposit date:2015-01-21
Release date:2015-05-20
Last modified:2017-09-27
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Utilizing Structures of CYP2D6 and BACE1 Complexes To Reduce Risk of Drug-Drug Interactions with a Novel Series of Centrally Efficacious BACE1 Inhibitors.
J.Med.Chem., 58, 2015
4XXS
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CRYSTAL STRUCTURE OF BACE1 WITH A PYRAZOLE-SUBSTITUTED TETRAHYDROPYRAN THIOAMIDINE
Descriptor:Beta-secretase 1, (4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(1-methyl-1H-pyrazol-4-yl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazin-2-amine, IODIDE ION, ...
Authors:Parris, K.D., Pandit, J.
Deposit date:2015-01-30
Release date:2015-04-01
Last modified:2015-04-22
Method:X-RAY DIFFRACTION (1.86 Å)
Cite:Utilizing Structures of CYP2D6 and BACE1 Complexes To Reduce Risk of Drug-Drug Interactions with a Novel Series of Centrally Efficacious BACE1 Inhibitors.
J.Med.Chem., 58, 2015
5T1U
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AMINOMETHYL-DERIVED BETA SECRETASE (BACE1) INHIBITORS: ENGAGING GLY230 WITHOUT AN ANILIDE FUNCTIONALITY
Descriptor:Beta-secretase 1, (4S)-4-[2,4-difluoro-5-({[1-(trifluoromethyl)cyclopropyl]amino}methyl)phenyl]-4-methyl-5,6-dihydro-4H-1,3-thiazin-2-amine, IODIDE ION, ...
Authors:Parris, K.D., Vajdos, F.
Deposit date:2016-08-22
Release date:2017-01-11
Last modified:2017-01-25
Method:X-RAY DIFFRACTION (1.78 Å)
Cite:Aminomethyl-Derived Beta Secretase (BACE1) Inhibitors: Engaging Gly230 without an Anilide Functionality.
J. Med. Chem., 60, 2017
5T1W
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AMINOMETHYL-DERIVED BETA SECRETASE (BACE1) INHIBITORS: ENGAGING GLY230 WITHOUT AN ANILIDE FUNCTIONALITY
Descriptor:Beta-secretase 1, (4aR,6R,8aS)-8a-(2,4-difluoro-5-{[(2,2,2-trifluoroethyl)amino]methyl}phenyl)-6-(fluoromethyl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazin-2-amine, IODIDE ION, ...
Authors:Parris, K.D., Vajdos, F.
Deposit date:2016-08-22
Release date:2017-01-11
Last modified:2017-01-25
Method:X-RAY DIFFRACTION (2.96 Å)
Cite:Aminomethyl-Derived Beta Secretase (BACE1) Inhibitors: Engaging Gly230 without an Anilide Functionality.
J. Med. Chem., 60, 2017
5TFT
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STRUCTURE OF CYTOCHROME P450 2D6 (CYP2D6) BACE1 INHIBITOR COMPLEX
Descriptor:Cytochrome P450 2D6, PROTOPORPHYRIN IX CONTAINING FE, ZINC ION, ...
Authors:Hsu, M.H., Johnson, E.F.
Deposit date:2016-09-26
Release date:2017-01-11
Last modified:2017-09-27
Method:X-RAY DIFFRACTION (2.71 Å)
Cite:Aminomethyl-Derived Beta Secretase (BACE1) Inhibitors: Engaging Gly230 without an Anilide Functionality.
J. Med. Chem., 60, 2017
5TFU
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STRUCTURE OF CYTOCHROME P450 2D6 (CYP2D6) BACE1 INHIBITOR COMPLEX
Descriptor:Cytochrome P450 2D6, PROTOPORPHYRIN IX CONTAINING FE, ZINC ION, ...
Authors:Hsu, M.H., Johnson, E.F.
Deposit date:2016-09-26
Release date:2017-01-11
Last modified:2017-09-27
Method:X-RAY DIFFRACTION (2.75 Å)
Cite:Aminomethyl-Derived Beta Secretase (BACE1) Inhibitors: Engaging Gly230 without an Anilide Functionality.
J. Med. Chem., 60, 2017