4GJB
 
 | | Crystal structure of renin in complex with NVP-BBV031 (compound 6) | | 分子名称: | (3S)-N-(9H-xanthen-9-ylmethyl)piperidine-3-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, Renin, ... | | 著者 | Ostermann, N, Zink, F, Kroemer, M. | | 登録日 | 2012-08-09 | | 公開日 | 2013-02-13 | | 最終更新日 | 2023-09-13 | | 実験手法 | X-RAY DIFFRACTION (2.75 Å) | | 主引用文献 | A novel class of oral direct Renin inhibitors: highly potent 3,5-disubstituted piperidines bearing a tricyclic p3-p1 pharmacophore.
J.Med.Chem., 56, 2013
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4ACU
 | | Aminoimidazoles as BACE-1 Inhibitors. X-RAY CRYSTAL STRUCTURE OF BETA SECRETASE COMPLEXED WITH COMPOUND 14 | | 分子名称: | (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 | | 著者 | 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. | | 登録日 | 2011-12-19 | | 公開日 | 2012-02-29 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | | 主引用文献 | Aminoimidazoles as BACE-1 inhibitors: the challenge to achieve in vivo brain efficacy.
Bioorg. Med. Chem. Lett., 22, 2012
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4DJX
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2QMF
 | | Structure of BACE Bound to SCH735310 | | 分子名称: | Beta-secretase 1, D(-)-TARTARIC ACID, N'-{(1S,2R)-1-(3,5-DIFLUOROBENZYL)-2-HYDROXY-2-[(2R,4R)-4-PHENOXYPYRROLIDIN-2-YL]ETHYL}-5-METHYL-N,N-DIPROPYLISOPHTHALAMIDE | | 著者 | Strickland, C.O, Iserloh, U. | | 登録日 | 2007-07-16 | | 公開日 | 2008-03-11 | | 最終更新日 | 2017-10-25 | | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | | 主引用文献 | Potent pyrrolidine- and piperidine-based BACE-1 inhibitors.
Bioorg.Med.Chem.Lett., 18, 2008
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4DJU
 | | Structure of BACE Bound to 2-imino-3-methyl-5,5-diphenylimidazolidin-4-one | | 分子名称: | (2E)-2-imino-3-methyl-5,5-diphenylimidazolidin-4-one, Beta-secretase 1, L(+)-TARTARIC ACID | | 著者 | Strickland, C, Cumming, J. | | 登録日 | 2012-02-02 | | 公開日 | 2012-03-21 | | 最終更新日 | 2012-04-04 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Structure based design of iminohydantoin BACE1 inhibitors: Identification of an orally available, centrally active BACE1 inhibitor.
Bioorg.Med.Chem.Lett., 22, 2012
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4B1E
 | | New Aminoimidazoles as BACE-1 Inhibitors: From Rational Design to Ab- lowering in Brain | | 分子名称: | (2R)-2-methyl-5-phenyl-2-(3-pyridin-3-ylphenyl)-2,3-dihydro-1H-imidazol-4-amine, BETA-SECRETASE 1 | | 著者 | 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. | | 登録日 | 2012-07-10 | | 公開日 | 2012-10-10 | | 最終更新日 | 2018-02-14 | | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | | 主引用文献 | 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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4AUC
 | | Bovine chymosin in complex with Pepstatin A | | 分子名称: | 1,2-ETHANEDIOL, CADMIUM ION, CHYMOSIN, ... | | 著者 | Langholm Jensen, J, Navarro Poulsen, J.C, Jacobsen, J, van den Brink, J.M, Qvist, K.B, Larsen, S. | | 登録日 | 2012-05-16 | | 公開日 | 2013-05-29 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | The Structure of Bovine Chymosin in Complex with Pepstatin A
To be Published
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4AZY
 | | Design and Synthesis of BACE1 Inhibitors with In Vivo Brain Reduction of beta-Amyloid Peptides (COMPOUND 10) | | 分子名称: | (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, ... | | 著者 | 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. | | 登録日 | 2012-06-27 | | 公開日 | 2012-10-17 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (1.79 Å) | | 主引用文献 | 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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4BFB
 | | BACE2 XAPERONE COMPLEX | | 分子名称: | 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, BETA-SECRETASE 2, XA4813 | | 著者 | Banner, D.W, Kuglstatter, A, Benz, J, Stihle, M, Ruf, A. | | 登録日 | 2013-03-18 | | 公開日 | 2013-05-29 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (2.21 Å) | | 主引用文献 | Mapping the Conformational Space Accessible to Bace2 Using Surface Mutants and Co-Crystals with Fab-Fragments, Fynomers, and Xaperones
Acta Crystallogr.,Sect.D, 69, 2013
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4GID
 | | Structure of beta-secretase complexed with inhibitor | | 分子名称: | Beta-secretase 1, L-PROLINAMIDE, N-[(2S)-1-({(2S,3R)-3-hydroxy-1-[(2-methylpropyl)amino]-1-oxobutan-2-yl}amino)-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]-N'-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide | | 著者 | Ghosh, A, Tang, J, Venkateswara, R.K, Yadav, N, Anderson, D, Gavande, N, Huang, X, Terzyan, S. | | 登録日 | 2012-08-08 | | 公開日 | 2012-10-10 | | 最終更新日 | 2023-09-13 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Structure-based design of highly selective beta-secretase inhibitors: synthesis, biological evaluation, and protein-ligand X-ray crystal structure.
J.Med.Chem., 55, 2012
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4FSL
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2P8H
 | | Crystal structure of human beta secretase complexed with inhibitor | | 分子名称: | Beta-secretase 1, N-{(1S,2S)-1-BENZYL-2-HYDROXY-2-[(4S)-1,2,2-TRIMETHYL-5-OXOIMIDAZOLIDIN-4-YL]ETHYL}-N'-[(1R)-1-(4-FLUOROPHENYL)ETHYL]-5-[METHYL(METHYLSULFONYL)AMINO]ISOPHTHALAMIDE | | 著者 | Munshi, S. | | 登録日 | 2007-03-22 | | 公開日 | 2007-08-14 | | 最終更新日 | 2023-08-30 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Design and Synthesis of 2,3,5-Substituted Imidazolidin-4-one Inhibitors of BACE-1.
Chemmedchem, 2, 2007
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4DPF
 | | BACE-1 in complex with a HEA-macrocyclic type inhibitor | | 分子名称: | Beta-secretase 1, N-[(4S,8E,11S)-4-[(1R)-1-hydroxy-2-{[3-(propan-2-yl)benzyl]amino}ethyl]-2,13-dioxo-11-phenyl-6-oxa-3,12-diazabicyclo[12.3.1]octadeca-1(18),8,14,16-tetraen-16-yl]-N-methylmethanesulfonamide | | 著者 | Lindberg, J, Borkakoti, N, Derbyshire, D. | | 登録日 | 2012-02-13 | | 公開日 | 2012-07-11 | | 最終更新日 | 2013-01-02 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Highly potent macrocyclic BACE-1 inhibitors incorporating a hydroxyethylamine core: design, synthesis and X-ray crystal structures of enzyme inhibitor complexes.
Bioorg.Med.Chem., 20, 2012
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2P4J
 | | Crystal structure of beta-secretase bond to an inhibitor with Isophthalamide Derivatives at P2-P3 | | 分子名称: | Beta-secretase 1, N-[(1S,2S,4R)-2-HYDROXY-1-ISOBUTYL-5-({(1S)-1-[(ISOPROPYLAMINO)CARBONYL]-2-METHYLPROPYL}AMINO)-4-METHYL-5-OXOPENTYL]-5-[METHYL(METHYLSULFONYL)AMINO]-N'-[(1R)-1-PHENYLETHYL]ISOPHTHALAMIDE | | 著者 | Hong, L, Ghosh, A.K, Tang, J. | | 登録日 | 2007-03-12 | | 公開日 | 2007-07-24 | | 最終更新日 | 2023-08-30 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | Design, synthesis, and X-ray structure of potent memapsin 2 (beta-secretase) inhibitors with isophthalamide derivatives as the P2-P3-ligands.
J.Med.Chem., 50, 2007
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4DJV
 | | Structure of BACE Bound to 2-imino-5-(3'-methoxy-[1,1'-biphenyl]-3-yl)-3-methyl-5-phenylimidazolidin-4-one | | 分子名称: | (2E,5R)-2-imino-5-(3'-methoxybiphenyl-3-yl)-3-methyl-5-phenylimidazolidin-4-one, Beta-secretase 1, L(+)-TARTARIC ACID | | 著者 | Strickland, C, Cumming, J. | | 登録日 | 2012-02-02 | | 公開日 | 2012-03-21 | | 最終更新日 | 2012-04-04 | | 実験手法 | X-RAY DIFFRACTION (1.73 Å) | | 主引用文献 | Structure based design of iminohydantoin BACE1 inhibitors: Identification of an orally available, centrally active BACE1 inhibitor.
Bioorg.Med.Chem.Lett., 22, 2012
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2PH8
 | | Crystal Structure of Human Beta Secretase Complexed with inhibitor | | 分子名称: | Beta-secretase 1, N-[(5R,14R)-5-AMINO-5,14-DIMETHYL-4-OXO-3-OXA-18-AZATRICYCLO[15.3.1.1~7,11~]DOCOSA-1(21),7(22),8,10,17,19-HEXAEN-19-YL]-N-METHYLMETHANESULFONAMIDE, SULFATE ION | | 著者 | Munshi, S. | | 登録日 | 2007-04-10 | | 公開日 | 2008-04-22 | | 最終更新日 | 2023-08-30 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Strategies toward improving the brain penetration of macrocyclic tertiary carbinamine BACE-1 inhibitors.
Bioorg.Med.Chem.Lett., 17, 2007
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4ACX
 | | Aminoimidazoles as BACE-1 Inhibitors. X-RAY CRYSTAL STRUCTURE OF BETA SECRETASE COMPLEXED WITH COMPOUND 23 | | 分子名称: | (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 | | 著者 | 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. | | 登録日 | 2011-12-20 | | 公開日 | 2012-02-29 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Aminoimidazoles as BACE-1 inhibitors: the challenge to achieve in vivo brain efficacy.
Bioorg. Med. Chem. Lett., 22, 2012
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4DVF
 | | Crystal structure of BACE1 with its inhibitor | | 分子名称: | Beta-secretase 1, METHYL (2S)-1-[(2R,5S,8S,12S,13S)-2,13-DIBENZYL-12-HYDROXY-3,5-DIMETHYL-8-(2-METHYLPROPYL)-15-(3-[(METHYLSULFONYL)AMINO]-5-{[(1R)-1-PHENYLETHYL]CARBAMOYL}PHENYL)-4,7,10,15-TETRAOXO-3,6,9,14-TETRAAZAPENTADECAN-1-OYL]PYRROLIDINE-2-CARBOXYLATE | | 著者 | Xu, Y.C, Chen, W.Y, Li, L, Chen, T.T. | | 登録日 | 2012-02-23 | | 公開日 | 2013-01-16 | | 最終更新日 | 2021-09-15 | | 実験手法 | X-RAY DIFFRACTION (1.803 Å) | | 主引用文献 | Cyanobacterial Peptides as a Prototype for the Design of Potent beta-Secretase Inhibitors and the Development of Selective Chemical Probes for Other Aspartic Proteases
J.Med.Chem., 55, 2012
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4DH6
 | | Structure of Bace-1 (Beta-Secretase) in Complex with (2R)-N-((2S,3R)-1-(benzo[d][1,3]dioxol-5-yl)-3-hydroxy-4-((S)-6'-neopentyl-3',4'-dihydrospiro[cyclobutane-1,2'-pyrano[2,3-b]pyridine]-4'-ylamino)butan-2-yl)-2-methoxypropanamide | | 分子名称: | (2R)-N-[(2S,3R)-1-(1,3-benzodioxol-5-yl)-4-{[(4'S)-6'-(2,2-dimethylpropyl)-3',4'-dihydrospiro[cyclobutane-1,2'-pyrano[2,3-b]pyridin]-4'-yl]amino}-3-hydroxybutan-2-yl]-2-methoxypropanamide, Beta-secretase 1, GLYCEROL, ... | | 著者 | Sickmier, E.A. | | 登録日 | 2012-01-27 | | 公開日 | 2012-04-18 | | 最終更新日 | 2013-07-03 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | Design and preparation of a potent series of hydroxyethylamine containing beta-secretase inhibitors that demonstrate robust reduction of central beta-amyloid.
J.Med.Chem., 55, 2012
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4B0Q
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4B1C
 | | New Aminoimidazoles as BACE-1 Inhibitors: From Rational Design to Ab- lowering in Brain | | 分子名称: | (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 | | 著者 | 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. | | 登録日 | 2012-07-10 | | 公開日 | 2012-10-10 | | 最終更新日 | 2018-02-14 | | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | | 主引用文献 | 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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4B78
 | | Aminoimidazoles as BACE-1 Inhibitors: From De Novo Design to Ab- lowering in Brain | | 分子名称: | (3R,5R)-3-methoxy-5-(4-methoxyphenyl)-5-(3-pyridin-3-ylphenyl)-3,4-dihydropyrrol-2-amine, BETA-SECRETASE 1 | | 著者 | 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. | | 登録日 | 2012-08-16 | | 公開日 | 2013-06-26 | | 最終更新日 | 2013-07-03 | | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | | 主引用文献 | Core Refinement Toward Permeable Beta-Secretase (Bace-1) Inhibitors with Low Herg Activity.
J.Med.Chem., 56, 2013
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4B00
 | | Design and Synthesis of BACE1 Inhibitors with In Vivo Brain Reduction of beta-Amyloid Peptides (COMPOUND (R)-41) | | 分子名称: | 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 | | 著者 | 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. | | 登録日 | 2012-06-27 | | 公開日 | 2012-10-17 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (1.83 Å) | | 主引用文献 | 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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2PH6
 | | Crystal Structure of Human Beta Secretase Complexed with inhibitor | | 分子名称: | 3-({[(1R)-1-(4-FLUOROPHENYL)ETHYL]AMINO}CARBONYL)-5-[METHYL(METHYLSULFONYL)AMINO]BENZYL ALPHA-METHYL-D-PHENYLALANINATE, Beta-secretase 1, SULFATE ION | | 著者 | Munshi, S. | | 登録日 | 2007-04-10 | | 公開日 | 2007-06-05 | | 最終更新日 | 2023-08-30 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Design, synthesis, and SAR of macrocyclic tertiary carbinamine BACE-1 inhibitors.
Bioorg.Med.Chem.Lett., 17, 2007
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4GJA
 | | Crystal structure of renin in complex with NVP-AYL747 (compound 5) | | 分子名称: | (3S,5R)-N-(2,2-diphenylethyl)-5-{[(4-methylphenyl)sulfonyl]amino}piperidine-3-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, Renin, ... | | 著者 | Ostermann, N, Zink, F, Kroemer, M. | | 登録日 | 2012-08-09 | | 公開日 | 2013-02-13 | | 最終更新日 | 2023-09-13 | | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | | 主引用文献 | A novel class of oral direct Renin inhibitors: highly potent 3,5-disubstituted piperidines bearing a tricyclic p3-p1 pharmacophore.
J.Med.Chem., 56, 2013
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