4AZY
 
 | | 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
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4B00
 | | 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
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4B1D
 | | 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
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4B1E
 | | 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
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4B1C
 | | 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
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4B77
 | | 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
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4B70
 | | 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
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4B72
 | | 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
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4B78
 | | 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
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5FD3
 | | Structure of Lin54 tesmin domain bound to DNA | | Descriptor: | DNA (5'-D(*CP*AP*GP*TP*TP*TP*CP*AP*AP*AP*CP*TP*C)-3'), DNA (5'-D(*GP*AP*GP*TP*TP*TP*GP*AP*AP*AP*CP*T)-3'), Protein lin-54 homolog, ... | | Authors: | Marceau, A.H, Felthousen, J.G, Goetsch, P.D, Lee, H, Tripathi, S.M, Strome, S, Litovchick, L, Rubin, S.M. | | Deposit date: | 2015-12-15 | | Release date: | 2016-08-03 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.42 Å) | | Cite: | Structural basis for LIN54 recognition of CHR elements in cell cycle-regulated promoters.
Nat Commun, 7, 2016
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5FP0
 | | ligand complex structure of soluble epoxide hydrolase | | Descriptor: | BIFUNCTIONAL EPOXIDE HYDROLASE 2, DIMETHYL SULFOXIDE, N-cyclopentyl-2-[4-(trifluoromethyl)phenyl]-3H-benzimidazole-4-sulfonamide | | Authors: | Xue, Y, Olsson, T, Johansson, C.A, Oster, L, Beisel, H.G, Rohman, M, Karis, D, Backstrom, S. | | Deposit date: | 2015-11-26 | | Release date: | 2016-03-02 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Fragment Screening of Soluble Epoxide Hydrolase for Lead Generation-Structure-Based Hit Evaluation and Chemistry Exploration.
Chemmedchem, 11, 2016
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3I25
 | | Potent Beta-Secretase 1 hydroxyethylene Inhibitor | | Descriptor: | Beta-secretase 1, N-[(2S,3S,5R)-1-(3,5-difluorophenoxy)-3-hydroxy-5-(2-methoxyethoxy)-6-[[(2S)-3-methyl-1-oxo-1-(phenylmethylamino)butan-2-yl]amino]-6-oxo-hexan-2-yl]-5-(methyl-methylsulfonyl-amino)-N'-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide | | Authors: | Lindberg, J.D, Borkakoti, N, Nystrom, S. | | Deposit date: | 2009-06-29 | | Release date: | 2010-06-02 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Discovery of potent BACE-1 inhibitors containing a new hydroxyethylene (HE) scaffold: exploration of P1' alkoxy residues and an aminoethylene (AE) central core
Bioorg.Med.Chem., 18, 2010
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3IXJ
 | | Crystal structure of beta-secretase 1 in complex with selective beta-secretase 1 inhibitor | | Descriptor: | Beta-secretase 1, N-[4-(1-BENZYLCARBAMOYL-2-METHYL-PROPYLCARBAMOYL)-1-(3,5-DIFLUORO-PHENOXYMETHYL)-2-HYDROXY-4-METHOXY-BUTYL]-5-(METHANESULFONYL-METHYL-AMINO)-N'-(1-PHENYLETHYL)-ISOPHTHALAMIDE, SULFATE ION | | Authors: | Borkakoti, N, Lindberg, J, Nystrom, S. | | Deposit date: | 2009-09-04 | | Release date: | 2010-03-02 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Design and Synthesis of Potent and Selective BACE-1 Inhibitors.
J.Med.Chem., 53, 2010
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3KEE
 | | HCV NS3/NS4A complexed with Non-covalent macrocyclic compound TMC435 | | Descriptor: | (2R,3aR,10Z,11aS,12aR,14aR)-N-(cyclopropylsulfonyl)-2-({7-methoxy-8-methyl-2-[4-(1-methylethyl)-1,3-thiazol-2-yl]quinolin-4-yl}oxy)-5-methyl-4,14-dioxo-2,3,3a,4,5,6,7,8,9,11a,12,13,14,14a-tetradecahydrocyclopenta[c]cyclopropa[g][1,6]diazacyclotetradecine-12a(1H)-carboxamide, 19-mer peptide from Genome polyprotein, GLYCEROL, ... | | Authors: | Lindberg, J.D, Nystrom, S, Cummings, M.D. | | Deposit date: | 2009-10-26 | | Release date: | 2010-03-09 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Induced-Fit Binding of the Macrocyclic Noncovalent Inhibitor TMC435 to its HCV NS3/NS4A Protease Target
Angew.Chem.Int.Ed.Engl., 49, 2010
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4B05
 | | 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: | 2024-05-01 | | 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
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4CSJ
 | | The discovery of potent selective glucocorticoid receptor modulators, suitable for inhalation | | Descriptor: | 1,2-ETHANEDIOL, GLUCOCORTICOID RECEPTOR, N-[(2S)-1-[[1-(4-fluorophenyl)indazol-4-yl]amino]propan-2-yl]-2,4,6-trimethyl-benzenesulfonamide, ... | | Authors: | Edman, K, Ahlgren, R, Bengtsson, M, Bladh, H, Backstrom, S, Dahmen, J, Henriksson, K, Hillertz, P, Hulikal, V, Jerre, A, Kinchin, L, Kase, C, Lepisto, M, Mile, I, Nilsson, S, Smailagic, A, Taylor, J, Tjornebo, A, Wissler, L, Hansson, T. | | Deposit date: | 2014-03-07 | | Release date: | 2014-05-07 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | The Discovery of Potent and Selective Non-Steroidal Glucocorticoid Receptor Modulators, Suitable for Inhalation.
Bioorg.Med.Chem.Lett., 24, 2014
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3DM6
 | | Beta-secretase 1 complexed with statine-based inhibitor | | Descriptor: | 5-[[(2S)-2-[[(3R,4S)-5-(3,5-difluorophenoxy)-3-hydroxy-4-[[3-(methyl-methylsulfonyl-amino)-5-[[(1R)-1-phenylethyl]carbamoyl]phenyl]carbonylamino]pentanoyl]amino]-3-methyl-butanoyl]amino]benzene-1,3-dicarboxylic acid, Beta-secretase 1, ISOPROPYL ALCOHOL | | Authors: | Lindberg, J, Borkakoti, N, Nystrom, S. | | Deposit date: | 2008-06-30 | | Release date: | 2008-12-16 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Design, synthesis and SAR of potent statine-based BACE-1 inhibitors: exploration of P1 phenoxy and benzyloxy residues
Bioorg.Med.Chem., 16, 2008
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3KF2
 | | The HCV NS3/NS4A protease apo structure | | Descriptor: | 19-mer peptide from Genome polyprotein, Polyprotein, ZINC ION | | Authors: | Lindberg, J.D, Nystrom, S, Cummings, M.D. | | Deposit date: | 2009-10-27 | | Release date: | 2010-03-09 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Induced-Fit Binding of the Macrocyclic Noncovalent Inhibitor TMC435 to its HCV NS3/NS4A Protease Target
Angew.Chem.Int.Ed.Engl., 49, 2010
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3IXK
 | | Potent beta-secretase 1 inhibitor | | Descriptor: | Beta-secretase 1, N-[(2S,3S,5R)-1-[(3,5-difluorophenyl)methoxy]-3-hydroxy-5-methyl-6-[[(2S)-3-methyl-1-oxo-1-(phenylmethylamino)butan-2-yl]amino]-6-oxo-hexan-2-yl]-5-(methyl-methylsulfonyl-amino)-N'-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide | | Authors: | Borkakoti, N, Lindberg, J.D, Nystrom, S. | | Deposit date: | 2009-09-04 | | Release date: | 2010-09-08 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Synthesis of potent BACE-1 inhibitors incorporating a hydroxyethylene isostere as central core.
Eur.J.Med.Chem., 45, 2010
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3KYR
 | | Bace-1 in complex with a norstatine type inhibitor | | Descriptor: | 3-[[(2S)-2-[[[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-3-(1H-1,2,3,4-tetrazol-5-ylcarbonylamino)propanoyl]amino]-3-methyl-butanoyl]amino]-4-methyl-pentanoyl]amino]methyl]-2-hydroxy-4-phenyl-butanoyl]amino]benzoic acid, Beta-secretase 1 | | Authors: | Lindberg, J.D, Borkakoti, N, Derbyshire, D, Nystrom, S. | | Deposit date: | 2009-12-07 | | Release date: | 2010-12-29 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Investigation of a-phenylnorstatine and a-benzylnorstatine as transition state isostere motifs in the search for new BACE-1 inhibiotrs
To be Published
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2G2N
 | | Crystal Structure of E.coli transthyretin-related protein with bound Zn | | Descriptor: | SULFATE ION, Transthyretin-like protein, ZINC ION | | Authors: | Lundberg, E, Backstrom, S, Sauer, U.H, Sauer-Eriksson, A.E. | | Deposit date: | 2006-02-16 | | Release date: | 2006-12-12 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | The transthyretin-related protein: structural investigation of a novel protein family
J.Struct.Biol., 155, 2006
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2W0D
 | | Does a Fast Nuclear Magnetic Resonance Spectroscopy- and X-Ray Crystallography Hybrid Approach Provide Reliable Structural Information of Ligand-Protein Complexes? A Case Study of Metalloproteinases. | | Descriptor: | ACETATE ION, CALCIUM ION, CHLORIDE ION, ... | | Authors: | Isaksson, J, Nystrom, S, Derbyshire, D.J, Wallberg, H, Agback, T, Kovacs, H, Bertini, I, Felli, I.C. | | Deposit date: | 2008-08-13 | | Release date: | 2009-03-03 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Does a Fast Nuclear Magnetic Resonance Spectroscopy- and X-Ray Crystallography Hybrid Approach Provide Reliable Structural Information of Ligand-Protein Complexes? a Case Study of Metalloproteinases.
J.Med.Chem., 52, 2009
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2G2P
 | | Crystal Structure of E.coli transthyretin-related protein with bound Zn and Br | | Descriptor: | BROMIDE ION, SULFATE ION, Transthyretin-like protein, ... | | Authors: | Lundberg, E, Backstrom, S, Sauer, U.H, Sauer-Eriksson, A.E. | | Deposit date: | 2006-02-16 | | Release date: | 2006-12-12 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | The transthyretin-related protein: structural investigation of a novel protein family
J.Struct.Biol., 155, 2006
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