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2VA7
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BU of 2va7 by Molmil
X-ray crystal structure of beta secretase complexed with compound 27
Descriptor: (6R)-2-amino-6-[2-(3'-methoxybiphenyl-3-yl)ethyl]-3,6-dimethyl-5,6-dihydropyrimidin-4(3H)-one, BETA-SECRETASE 1 ., IODIDE ION
Authors:Edwards, P.D, Albert, J.S, Sylvester, M, Aharony, D, Andisik, D, Callaghan, O, Campbell, J.B, Carr, R.A, Chessari, G, Congreve, M, Frederickson, M, Folmer, R.H.A, Geschwindner, S, Koether, G, Kolmodin, K, Krumrine, J, Mauger, R.C, Murray, C.W, Olsson, L.L, Patel, S, Spear, N, Tian, G.
Deposit date:2007-08-30
Release date:2007-11-13
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Application of Fragment-Based Lead Generation to the Discovery of Novel, Cyclic Amidine Beta-Secretase Inhibitors with Nanomolar Potency, Cellular Activity, and High Ligand Efficiency.
J.Med.Chem., 50, 2007
2VA5
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X-ray crystal structure of beta secretase complexed with compound 8c
Descriptor: 2-amino-6-[2-(1H-indol-6-yl)ethyl]pyrimidin-4(3H)-one, BETA-SECRETASE 1 ., IODIDE ION
Authors:Edwards, P.D, Albert, J.S, Sylvester, M, Aharony, D, Andisik, D, Callaghan, O, Campbell, J.B, Carr, R.A, Chessari, G, Congreve, M, Frederickson, M, Folmer, R.H.A, Geschwindner, S, Koether, G, Kolmodin, K, Krumrine, J, Mauger, R.C, Murray, C.W, Olsson, L, Patel, S, Spear, N, Tian, G.
Deposit date:2007-08-30
Release date:2007-11-13
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2.75 Å)
Cite:Application of Fragment-Based Lead Generation to the Discovery of Novel, Cyclic Amidine Beta-Secretase Inhibitors with Nanomolar Potency, Cellular Activity, and High Ligand Efficiency.
J.Med.Chem., 50, 2007
2VA6
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BU of 2va6 by Molmil
X-ray crystal structure of beta secretase complexed with compound 24
Descriptor: (6S)-2-amino-6-(3'-methoxybiphenyl-3-yl)-3,6-dimethyl-5,6-dihydropyrimidin-4(3H)-one, BETA SECRETASE 1, IODIDE ION
Authors:Edwards, P.D, Albert, J.S, Sylvester, M, Aharony, D, Andisik, D, Callaghan, O, Campbell, J.B, Carr, R.A, Chessari, G, Congreve, M, Frederickson, M, Folmer, R.H.A, Geschwindner, S, Koether, G, Kolmodin, K, Krumrine, J, Mauger, R.C, Murray, C.W, Olsson, L.L, Patel, S, Spear, N, Tian, G.
Deposit date:2007-08-30
Release date:2007-11-13
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Application of Fragment-Based Lead Generation to the Discovery of Novel, Cyclic Amidine Beta-Secretase Inhibitors with Nanomolar Potency, Cellular Activity, and High Ligand Efficiency.
J.Med.Chem., 50, 2007
4B1E
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New Aminoimidazoles as BACE-1 Inhibitors: From Rational Design to Ab- lowering in Brain
Descriptor: (2R)-2-methyl-5-phenyl-2-(3-pyridin-3-ylphenyl)-2,3-dihydro-1H-imidazol-4-amine, BETA-SECRETASE 1
Authors:Rahm, F, Blid, J, Ginman, T, Karlstrom, S, Kihlstrom, J, Kolmodin, K, Lindstrom, J, von Berg, S, von Kieseritzky, F, Slivo, C, Swahn, B, Viklund, J, Olsson, L, Johansson, P, Eketjall, S, Falting, J, Jeppsson, F, Stromberg, K, Janson, J, Gravenfors, Y.
Deposit date:2012-07-10
Release date:2012-10-10
Last modified:2018-02-14
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:New aminoimidazoles as beta-secretase (BACE-1) inhibitors showing amyloid-beta (A beta ) lowering in brain.
J. Med. Chem., 55, 2012
4B1C
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New Aminoimidazoles as BACE-1 Inhibitors: From Rational Design to Ab- lowering in Brain
Descriptor: (2R)-2-cyclopropyl-5-methyl-2-[3-(5-prop-1-yn-1-ylpyridin-3-yl)phenyl]-2H-imidazol-4-amine, BETA-SECRETASE 1, DIMETHYL SULFOXIDE
Authors:Rahm, F, Blid, J, Ginman, T, Karlstrom, S, Kihlstrom, J, Kolmodin, K, Lindstrom, J, von Berg, S, von Kieseritzky, F, Slivo, C, Swahn, B, Viklund, J, Olsson, L, Johansson, P, Eketjall, S, Falting, J, Jeppsson, F, Stromberg, K, Janson, J, Gravenfors, Y.
Deposit date:2012-07-10
Release date:2012-10-10
Last modified:2018-02-14
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:New aminoimidazoles as beta-secretase (BACE-1) inhibitors showing amyloid-beta (A beta ) lowering in brain.
J. Med. Chem., 55, 2012
4B1D
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New Aminoimidazoles as BACE-1 Inhibitors: From Rational Design to Ab- lowering in Brain
Descriptor: (2S)-2-(4-methoxy-3,5-dimethylphenyl)-5-methyl-2-(3-pyrimidin-5-ylphenyl)-2H-imidazol-4-amine, ACETATE ION, BETA-SECRETASE 1
Authors:Rahm, F, Blid, J, Ginman, T, Karlstrom, S, Kihlstrom, J, Kolmodin, K, Lindstrom, J, von Berg, S, von Kieseritzky, F, Slivo, C, Swahn, B, Viklund, J, Olsson, L, Johansson, P, Eketjall, S, Falting, J, Jeppsson, F, Stromberg, K, Janson, J, Gravenfors, Y.
Deposit date:2012-07-10
Release date:2012-10-10
Last modified:2018-02-14
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:New aminoimidazoles as beta-secretase (BACE-1) inhibitors showing amyloid-beta (A beta ) lowering in brain.
J. Med. Chem., 55, 2012
4B00
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Design and Synthesis of BACE1 Inhibitors with In Vivo Brain Reduction of beta-Amyloid Peptides (COMPOUND (R)-41)
Descriptor: 5-{(1R)-3-amino-4-fluoro-1-[3-(5-prop-1-yn-1-ylpyridin-3-yl)phenyl]-1H-isoindol-1-yl}-1-ethyl-3-methylpyridin-2(1H)-one, ACETATE ION, BETA-SECRETASE 1
Authors:Swahn, B.M, Kolmodin, K, Karlstrom, S, von Berg, S, Soderman, P, Holenz, J, Berg, S, Lindstrom, J, Sundstrom, M, Turek, D, Kihlstrom, J, Slivo, C, Andersson, L, Pyring, D, Ohberg, L, Kers, A, Bogar, K, Bergh, M, Olsson, L.L, Janson, J, Eketjall, S, Georgievska, B, Jeppsson, F, Falting, J.
Deposit date:2012-06-27
Release date:2012-10-17
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.83 Å)
Cite:Design and synthesis of beta-site amyloid precursor protein cleaving enzyme (BACE1) inhibitors with in vivo brain reduction of beta-amyloid peptides.
J. Med. Chem., 55, 2012
4AZY
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BU of 4azy by Molmil
Design and Synthesis of BACE1 Inhibitors with In Vivo Brain Reduction of beta-Amyloid Peptides (COMPOUND 10)
Descriptor: (1S)-4-fluoro-1-(4-fluoro-3-pyrimidin-5-ylphenyl)-1-[2-(trifluoromethyl)pyridin-4-yl]-1H-isoindol-3-amine, ACETATE ION, BETA-SECRETASE 1, ...
Authors:Swahn, B.M, Kolmodin, K, Karlstrom, S, von Berg, S, Soderman, P, Holenz, J, Berg, S, Lindstrom, J, Sundstrom, M, Turek, D, Kihlstrom, J, Slivo, C, Andersson, L, Pyring, D, Ohberg, L, Kers, A, Bogar, K, Bergh, M, Olsson, L.L, Janson, J, Eketjall, S, Georgievska, B, Jeppsson, F, Falting, J.
Deposit date:2012-06-27
Release date:2012-10-17
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.79 Å)
Cite:Design and synthesis of beta-site amyloid precursor protein cleaving enzyme (BACE1) inhibitors with in vivo brain reduction of beta-amyloid peptides.
J. Med. Chem., 55, 2012
4ACU
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Aminoimidazoles as BACE-1 Inhibitors. X-RAY CRYSTAL STRUCTURE OF BETA SECRETASE COMPLEXED WITH COMPOUND 14
Descriptor: (8S)-3,3-DIFLUORO-8-(2'-FLUORO-3'-METHOXYBIPHENYL-3-YL)-8-PYRIDIN-4-YL-2,3,4,8-TETRAHYDROIMIDAZO[1,5-A]PYRIMIDIN-6-AMINE, ACETATE ION, BETA-SECRETASE 1
Authors:Swahn, B, Holenz, J, Kihlstrom, J, Kolmodin, K, Lindstrom, J, Plobeck, N, Rotticci, D, Sehgelmeble, F, Sundstrom, M, von Berg, S, Falting, J, Georgievska, B, Gustavsson, S, Neelissen, J, Ek, M, Olsson, L.L, Berg, S.
Deposit date:2011-12-19
Release date:2012-02-29
Last modified:2018-02-14
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Aminoimidazoles as BACE-1 inhibitors: the challenge to achieve in vivo brain efficacy.
Bioorg. Med. Chem. Lett., 22, 2012
4ACX
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BU of 4acx by Molmil
Aminoimidazoles as BACE-1 Inhibitors. X-RAY CRYSTAL STRUCTURE OF BETA SECRETASE COMPLEXED WITH COMPOUND 23
Descriptor: (8R)-8-[4-(DIFLUOROMETHOXY)PHENYL]-3,3-DIFLUORO-8-[3-(3-METHOXYPROP-1-YN-1-YL)PHENYL]-2,3,4,8-TETRAHYDROIMIDAZO[1,5-A]PYRIMIDIN-6-AMINE, ACETATE ION, BETA-SECRETASE 1
Authors:Swahn, B, Holenz, J, Kihlstrom, J, Kolmodin, K, Lindstrom, J, Plobeck, N, Rotticci, D, Sehgelmeble, F, Sundstrom, M, von Berg, S, Falting, J, Georgievska, B, Gustavsson, S, Neelissen, J, Ek, M, Olsson, L.L, Berg, S.
Deposit date:2011-12-20
Release date:2012-02-29
Last modified:2018-02-14
Method:X-RAY DIFFRACTION (2 Å)
Cite:Aminoimidazoles as BACE-1 inhibitors: the challenge to achieve in vivo brain efficacy.
Bioorg. Med. Chem. Lett., 22, 2012
4B0Q
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BU of 4b0q by Molmil
Lead Generation of BACE1 Inhibitors by Coupling Non-amidine New Warheads to a Known Binding Scaffold
Descriptor: 2-[[3-(3-methoxyphenyl)phenyl]-(4-pyridyl)methyl]guanidine, ACETATE ION, BETA-SECRETASE 1
Authors:Pendrill, R, Kolmodin, K, Johansson, P, Plobeck, N.
Deposit date:2012-07-04
Release date:2013-07-24
Method:X-RAY DIFFRACTION (1.87 Å)
Cite:Lead Generation of Bace1 Inhibitors by Coupling Non-Amidine New Warheads to a Known Binding Scaffold
To be Published
4B05
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BU of 4b05 by Molmil
Preclinical characterization of AZD3839, a novel clinical candidate BACE1 inhibitor for the treatment of Alzheimer Disease
Descriptor: (1S)-1-[2-(difluoromethyl)pyridin-4-yl]-4-fluoro-1-(3-pyrimidin-5-ylphenyl)-1H-isoindol-3-amine, ACETATE ION, BETA-SECRETASE 1, ...
Authors:Jeppsson, F, Eketjall, S, Janson, J, Karlstrom, S, Gustavsson, S, Olsson, L.L, Radesater, A.C, Ploeger, B, Cebers, G, Kolmodin, K, Swahn, B.M, von Berg, S, Bueters, T, Falting, J.
Deposit date:2012-06-28
Release date:2012-10-17
Last modified:2018-02-14
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Discovery of AZD3839, a potent and selective BACE1 inhibitor clinical candidate for the treatment of Alzheimer disease.
J. Biol. Chem., 287, 2012
6EJ2
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BU of 6ej2 by Molmil
BACE1 compound 28
Descriptor: Beta-secretase 1, compound 28
Authors:Johansson, P.
Deposit date:2017-09-20
Release date:2018-04-18
Last modified:2018-05-09
Method:X-RAY DIFFRACTION (1.46 Å)
Cite:Toward beta-Secretase-1 Inhibitors with Improved Isoform Selectivity.
J. Med. Chem., 61, 2018
6EJ3
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BU of 6ej3 by Molmil
BACE1 compound 23
Descriptor: (1r,4r)-4-methoxy-6'-(5-methyl-3-pyridinyl)-3'H-dispiro[cyclohexane-1,2'-indene-1',4''-[1,3]oxazol]-2''-amine, Beta-secretase 1
Authors:Johansson, P.
Deposit date:2017-09-20
Release date:2018-04-18
Last modified:2018-05-09
Method:X-RAY DIFFRACTION (1.94 Å)
Cite:Toward beta-Secretase-1 Inhibitors with Improved Isoform Selectivity.
J. Med. Chem., 61, 2018
4B78
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Aminoimidazoles as BACE-1 Inhibitors: From De Novo Design to Ab- lowering in Brain
Descriptor: (3R,5R)-3-methoxy-5-(4-methoxyphenyl)-5-(3-pyridin-3-ylphenyl)-3,4-dihydropyrrol-2-amine, BETA-SECRETASE 1
Authors:Gravenfors, Y, Blid, J, Ginman, T, Karlstrom, S, Kihlstrom, J, Kolmodin, K, Lindstrom, J, Berg, S, Kieseritzky, F, Slivo, C, Swahn, B, Viklund, J, Olsson, L, Johansson, P, Eketjall, S, Falting, J, Jeppsson, F, Stromberg, K, Janson, J, Rahm, F.
Deposit date:2012-08-16
Release date:2013-06-26
Last modified:2013-07-03
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Core Refinement Toward Permeable Beta-Secretase (Bace-1) Inhibitors with Low Herg Activity.
J.Med.Chem., 56, 2013
4B72
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Aminoimidazoles as BACE-1 Inhibitors: From De Novo Design to Ab- lowering in Brain
Descriptor: (6R)-6-(4-methoxyphenyl)-2-methyl-6-(3-pyrimidin-5-ylphenyl)pyrrolo[3,4-d][1,3]thiazol-4-amine, BETA-SECRETASE 1
Authors:Gravenfors, Y, Blid, J, Ginman, T, Karlstrom, S, Kihlstrom, J, Kolmodin, K, Lindstrom, J, Berg, S, Kieseritzky, F, Slivo, C, Swahn, B, Viklund, J, Olsson, L, Johansson, P, Eketjall, S, Falting, J, Jeppsson, F, Stromberg, K, Janson, J, Rahm, F.
Deposit date:2012-08-16
Release date:2013-06-26
Last modified:2013-07-03
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Core Refinement Toward Permeable Beta-Secretase (Bace-1) Inhibitors with Low Herg Activity.
J.Med.Chem., 56, 2013
4B70
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Aminoimidazoles as BACE-1 Inhibitors: From De Novo Design to Ab- lowering in Brain
Descriptor: (2S)-2-[3-(3-chlorophenyl)phenyl]-2-methyl-5,6-dihydro-1,3-oxazin-4-amine, BETA-SECRETASE 1
Authors:Gravenfors, Y, Blid, J, Ginman, T, Karlstrom, S, Kihlstrom, J, Kolmodin, K, Lindstrom, J, Berg, S, Kieseritzky, F, Slivo, C, Swahn, B, Viklund, J, Olsson, L, Johansson, P, Eketjall, S, Falting, J, Jeppsson, F, Stromberg, K, Janson, J, Rahm, F.
Deposit date:2012-08-16
Release date:2013-06-26
Last modified:2013-07-03
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Core Refinement Toward Permeable Beta-Secretase (Bace-1) Inhibitors with Low Herg Activity.
J.Med.Chem., 56, 2013
4B77
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Aminoimidazoles as BACE-1 Inhibitors: From De Novo Design to Ab- lowering in Brain
Descriptor: (5R)-5-(4-methoxyphenyl)-5-(3-pyrimidin-5-ylphenyl)-3,4-dihydropyrrol-2-amine, BETA-SECRETASE 1, DIMETHYL SULFOXIDE
Authors:Gravenfors, Y, Blid, J, Ginman, T, Karlstrom, S, Kihlstrom, J, Kolmodin, K, Lindstrom, J, Berg, S, Kieseritzky, F, Slivo, C, Swahn, B, Viklund, J, Olsson, L, Johansson, P, Eketjall, S, Falting, J, Jeppsson, F, Stromberg, K, Janson, J, Rahm, F.
Deposit date:2012-08-16
Release date:2013-06-26
Last modified:2013-07-03
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Core Refinement Toward Permeable Beta-Secretase (Bace-1) Inhibitors with Low Herg Activity.
J.Med.Chem., 56, 2013

217705

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