PDB: 1514 件ウェブページステータス検索Chemie searchBIRD

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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
4FSL	Crystal structure of beta-site app-cleaving enzyme 1 (BACE-DB-MUT) complex with N-(N-(4- acetamido-3-chloro-5-methylbenzyl)carbamimidoyl)-3-(4- methoxyphenyl)-5-methyl-4-isothiazolecarboxamide 分子名称: Beta-secretase 1, IODIDE ION, N-{N-[4-(acetylamino)-3-chloro-5-methylbenzyl]carbamimidoyl}-3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carboxamide 著者 Muckelbauer, J.K. 登録日 2012-06-27 公開日 2012-10-10 最終更新日 2019-07-17 実験手法 X-RAY DIFFRACTION (2.5 Å) 主引用文献 Acyl Guanidine Inhibitors of beta-Secretase (BACE-1): Optimization of a Micromolar Hit to a Nanomolar Lead via Iterative Solid- and Solution-Phase Library Synthesis J.Med.Chem., 55, 2012
4GJ9	Crystal structure of renin in complex with GP055321 (compound 4) 分子名称: (2R)-1-(3,8-dihydrodibenzo[b,f]pyrrolo[3,4-d]azepin-2(1H)-yl)propan-2-ol, 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
4GMI	BACE-1 in complex with HEA-type macrocyclic inhibitor, MV078571 分子名称: (4S,8E)-4-[(1R)-2-{[2-(5-tert-butyl-1,3-oxazol-2-yl)propan-2-yl]amino}-1-hydroxyethyl]-16-methyl-6-oxa-3-azabicyclo[12.3.1]octadeca-1(18),8,14,16-tetraene-2,13-dione, ACETATE ION, Beta-secretase 1, ... 著者 Lindberg, J.D, Derbyshire, D. 登録日 2012-08-16 公開日 2013-09-04 実験手法 X-RAY DIFFRACTION (1.8 Å) 主引用文献 Design and synthesis of novel BACE-1 inhibitors To be Published
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
4GJC	Crystal structure of renin in complex with NVP-BCH965 (compound 9) 分子名称: (3S,5R)-5-{[(4-methylphenyl)sulfonyl]amino}-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 (2.4 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
4ER4	HIGH-RESOLUTION X-RAY ANALYSES OF RENIN INHIBITOR-ASPARTIC PROTEINASE COMPLEXES 分子名称: ENDOTHIAPEPSIN, H-142 著者 Foundling, S.I, Watson, F.E, Szelke, M, Blundell, T.L. 登録日 1991-01-05 公開日 1991-04-15 最終更新日 2023-11-15 実験手法 X-RAY DIFFRACTION (2.1 Å) 主引用文献 High resolution X-ray analyses of renin inhibitor-aspartic proteinase complexes. Nature, 327, 1987
4I0J	SPR and structural analysis yield insight towards mechanism of inhibition of BACE inhibitors 分子名称: Beta-secretase 1, N-[(1S,2R)-1-(3,5-difluorobenzyl)-2-hydroxy-3-({1-[3-(1H-pyrazol-1-yl)phenyl]cyclohexyl}amino)propyl]acetamide, ZINC ION 著者 Yao, N, Brecht, E. 登録日 2012-11-16 公開日 2013-03-06 実験手法 X-RAY DIFFRACTION (1.99 Å) 主引用文献 SPR and structural analysis yield insight towards mechanism of inhibition of BACE inhibitors TO BE PUBLISHED
4I10	Structure-based design of novel dihydroisoquinoline BACE-1 inhibitors that do not engage the catalytic aspartates 分子名称: 2-{(1S)-1-[(6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)amino]-2-phenylethyl}pyrido[4,3-d]pyrimidin-4(1H)-one, Beta-secretase 1, ZINC ION 著者 Lougheed, J.C, Brecht, E, Yao, N.H. 登録日 2012-11-19 公開日 2013-03-06 最終更新日 2013-04-24 実験手法 X-RAY DIFFRACTION (2.07 Å) 主引用文献 Structure-based design of novel dihydroisoquinoline BACE-1 inhibitors that do not engage the catalytic aspartates. Bioorg.Med.Chem.Lett., 23, 2013
4I0D	Design and Synthesis of Thiophene Dihydroisoquinolins as Novel BACE-1 Inhibitors 分子名称: Beta-secretase 1, N-(6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)-3-(4-propylthiophen-3-yl)-L-alanine, ZINC ION 著者 Yao, N, Brecht, E. 登録日 2012-11-16 公開日 2013-10-09 実験手法 X-RAY DIFFRACTION (1.91 Å) 主引用文献 Design and synthesis of thiophene dihydroisoquinolines as novel BACE1 inhibitors. Bioorg.Med.Chem.Lett., 23, 2013
4I12	Design and synthesis of thiophene dihydroisoquinolins as novel BACE-1 inhibitors 分子名称: 2-{(1S)-1-{[(1Z)-6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1(2H)-ylidene]amino}-2-[2-propyl-4-(1H-pyrazol-4-yl)thiophen-3-yl]ethyl}pyrimidin-4(5H)-one, Beta-secretase 1, SODIUM ION, ... 著者 Lougheed, J.C, Brecht, E, Yao, N.H. 登録日 2012-11-19 公開日 2013-03-06 最終更新日 2018-01-24 実験手法 X-RAY DIFFRACTION (1.78 Å) 主引用文献 Design and synthesis of thiophene dihydroisoquinolines as novel BACE1 inhibitors. Bioorg.Med.Chem.Lett., 23, 2013
4I0H	SPR and structural analysis yield insight towards mechanism of inhibition of BACE inhibitors. 分子名称: (2R)-5-{[(2S,3R)-4-{[1-(3-tert-butylphenyl)cyclohexyl]amino}-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]amino}-2-hydroxy-5-oxopentanoic acid, Beta-secretase 1 著者 Yao, N, Brecht, E. 登録日 2012-11-16 公開日 2013-03-06 実験手法 X-RAY DIFFRACTION (2.2 Å) 主引用文献 SPR and structural analysis yield insight towards mechanism of inhibition of BACE inhibitors To be Published
4I0G	Design and Synthesis of Thiophene Dihydroisoquinolins as Novel BACE-1 Inhibitors 分子名称: 3-(4-bromothiophen-3-yl)-N-(6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)-L-alanine, Beta-secretase 1, ZINC ION 著者 Yao, N, Brecht, E. 登録日 2012-11-16 公開日 2013-03-06 最終更新日 2013-04-24 実験手法 X-RAY DIFFRACTION (1.78 Å) 主引用文献 Structure-based design of novel dihydroisoquinoline BACE-1 inhibitors that do not engage the catalytic aspartates. Bioorg.Med.Chem.Lett., 23, 2013
4HZT	Structure-based design of novel dihydroisoquinoline BACE-1 inhibitors that do not engage the catalytic aspartates 分子名称: 3-{(1S)-1-[(6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)amino]-2-phenylethyl}-1,2,4-oxadiazol-5(2H)-one, Beta-secretase 1, ZINC ION 著者 Yao, N, Brecht, E. 登録日 2012-11-15 公開日 2013-03-06 最終更新日 2013-04-24 実験手法 X-RAY DIFFRACTION (1.8 Å) 主引用文献 Structure-based design of novel dihydroisoquinoline BACE-1 inhibitors that do not engage the catalytic aspartates. Bioorg.Med.Chem.Lett., 23, 2013
4I1C	Design and synthesis of thiophene dihydroisoquinolins as novel BACE-1 inhibitors 分子名称: BETA-SECRETASE 1, N-(6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)-3-[2-propyl-4-(1H-pyrazol-4-yl)thiophen-3-yl]-L-alanine, ZINC ION 著者 Lougheed, J.C, Brecht, E, Yao, N.H. 登録日 2012-11-20 公開日 2013-03-06 最終更新日 2013-07-03 実験手法 X-RAY DIFFRACTION (2 Å) 主引用文献 Design and synthesis of thiophene dihydroisoquinolines as novel BACE1 inhibitors. Bioorg.Med.Chem.Lett., 23, 2013
3O9L	Design and optimisation of new piperidines as renin inhibitors 分子名称: (3R,4S)-N-[2-chloro-5-(3-methoxypropyl)benzyl]-N-cyclopropyl-4-{4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl}piperidine-3-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, Renin 著者 Corminboeuf, O, Bezencon, O, Grisostomi, C, Remen, L, Richard-Bildstein, S, Bur, D, Prade, L, Hess, P, Strickner, P, Treiber, A. 登録日 2010-08-04 公開日 2011-03-02 最終更新日 2020-07-29 実験手法 X-RAY DIFFRACTION (2.4 Å) 主引用文献 Design and optimization of new piperidines as renin inhibitors. Bioorg.Med.Chem.Lett., 20, 2010
3OAD	Design and optimization of new piperidines as renin inhibitors 分子名称: (3S,4R)-N-[2-chloro-5-(2-methoxyethyl)benzyl]-N-cyclopropyl-4-{6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]pyridin-3-yl}-4-hydroxypiperidine-3-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, Renin 著者 Prade, L. 登録日 2010-08-05 公開日 2010-11-03 最終更新日 2020-07-29 実験手法 X-RAY DIFFRACTION (2.17 Å) 主引用文献 Design and optimization of new piperidines as renin inhibitors. Bioorg.Med.Chem.Lett., 20, 2010
3OAG	Design and optimization of new piperidines as renin inhibitors 分子名称: (3R,4S)-N-{2-chloro-5-[(cyclopropylamino)methyl]benzyl}-N-cyclopropyl-4-{6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]pyridin-3-yl}piperidine-3-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, Renin 著者 Prade, L. 登録日 2010-08-05 公開日 2010-11-03 最終更新日 2020-07-29 実験手法 X-RAY DIFFRACTION (2.3 Å) 主引用文献 Design and optimization of new piperidines as renin inhibitors. Bioorg.Med.Chem.Lett., 20, 2010
3TPL	APO Structure of BACE1 分子名称: Beta-secretase 1, CHLORIDE ION, SULFATE ION 著者 Xu, Y.C, Li, M.J, Greenblatt, H, Chen, T.T, Silman, I, Sussman, J.L. 登録日 2011-09-08 公開日 2011-11-23 最終更新日 2023-11-01 実験手法 X-RAY DIFFRACTION (2.5 Å) 主引用文献 Flexibility of the flap in the active site of BACE1 as revealed by crystal structures and molecular dynamics simulations Acta Crystallogr.,Sect.D, 68, 2012
3TNE	The crystal structure of protease Sapp1p from Candida parapsilosis in complex with the HIV protease inhibitor ritonavir 分子名称: RITONAVIR, Secreted aspartic protease 著者 Dostal, J, Brynda, J, Hruskova-Heidingsfeldova, O, Pachl, P, Pichova, I, Rezacova, P. 登録日 2011-09-01 公開日 2012-03-07 最終更新日 2012-12-12 実験手法 X-RAY DIFFRACTION (2.4 Å) 主引用文献 The crystal structure of protease Sapp1p from Candida parapsilosis in complex with the HIV protease inhibitor ritonavir. J Enzyme Inhib Med Chem, 27, 2012
3OQK	Crystal Structure Analysis of Renin-indole-piperazin inhibitor complexes 分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-phenoxy-1-phenyl-3-(piperazin-1-ylcarbonyl)-1H-indole, GLYCEROL, ... 著者 Bocskei, Z. 登録日 2010-09-03 公開日 2010-10-27 最終更新日 2020-07-29 実験手法 X-RAY DIFFRACTION (2.9 Å) 主引用文献 Discovery and optimization of a new class of potent and non-chiral indole-3-carboxamide-based renin inhibitors. Bioorg.Med.Chem.Lett., 20, 2010
3OOZ	Bace1 in complex with the aminohydantoin Compound 102 分子名称: (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, Beta-secretase 1 著者 Olland, A.M. 登録日 2010-08-31 公開日 2011-08-31 最終更新日 2023-09-06 実験手法 X-RAY DIFFRACTION (1.8 Å) 主引用文献 Design and Synthesis of Aminohydantoins as Potent and Selective Human beta-Secretase (BACE1) Inhibitors with Enhanced Brain Permeability Bioorg.Med.Chem.Lett., 20, 2010
3SKF	Crystal structure of beta-site app-cleaving enzyme 1 (BACE-WT) complex with (2S)-2-((3S)-3-(acetylamino)-3-(butan-2-yl)-2-oxopyrrolidin-1-yl)-N-((2S,3R)-3-hydroxy-4-((3-methoxybenzyl)amino)-1-phenylbutan-2-yl)-4-phenylbutanamide 分子名称: (2S)-2-{(3S)-3-(acetylamino)-3-[(2S)-butan-2-yl]-2-oxopyrrolidin-1-yl}-N-{(2S,3R)-3-hydroxy-4-[(3-methoxybenzyl)amino]-1-phenylbutan-2-yl}-4-phenylbutanamide, Beta-secretase 1, IODIDE ION 著者 Muckelbauer, J.K. 登録日 2011-06-22 公開日 2011-08-31 最終更新日 2011-11-02 実験手法 X-RAY DIFFRACTION (3 Å) 主引用文献 Synthesis and in vivo evaluation of cyclic diaminopropane BACE-1 inhibitors. Bioorg.Med.Chem.Lett., 21, 2011
3OQF	Crystal Structure Analysis of Renin-indole-piperazine inhibitor complexes 分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-benzyl-1-phenyl-3-(piperazin-1-ylcarbonyl)-1H-indole, Renin 著者 Bocskei, Z. 登録日 2010-09-03 公開日 2010-10-13 最終更新日 2020-07-29 実験手法 X-RAY DIFFRACTION (2.78 Å) 主引用文献 Discovery and optimization of a new class of potent and non-chiral indole-3-carboxamide-based renin inhibitors. Bioorg.Med.Chem.Lett., 20, 2010
3T7Q	Endothiapepsin in complex with an inhibitor based on the Gewald reaction 分子名称: ACETATE ION, DIMETHYL SULFOXIDE, Endothiapepsin, ... 著者 Koester, H, Heine, A, Klebe, G. 登録日 2011-07-30 公開日 2012-08-01 最終更新日 2023-09-13 実験手法 X-RAY DIFFRACTION (1.3 Å) 主引用文献 Endothiapepsin in complex with an inhibitor based on the Gewald reaction To be Published

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