4BSQ
| MOUSE CATHEPSIN S WITH COVALENT LIGAND | 分子名称: | (1R,2R,4R)-N-(2-azanylideneethyl)-2-morpholin-4-ylcarbonyl-4-(phenylsulfonyl)cyclopentane-1-carboxamide, CATHEPSIN S, SULFATE ION | 著者 | Banner, D.W, Benz, J, Gsell, B, Stihle, M, Ruf, A, Hilpert, H. | 登録日 | 2013-06-11 | 公開日 | 2013-11-27 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (1.96 Å) | 主引用文献 | Identification of Potent and Selective Cathepsin S (Cats) Inhibitors Containing Different Central Cyclic Scaffolds. J.Med.Chem., 56, 2013
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2GTK
| Structure-based Design of Indole Propionic Acids as Novel PPARag CO-Agonists | 分子名称: | (2S)-3-(1-{[2-(2-CHLOROPHENYL)-5-METHYL-1,3-OXAZOL-4-YL]METHYL}-1H-INDOL-5-YL)-2-ETHOXYPROPANOIC ACID, Decamer from Nuclear receptor coactivator 1, Peroxisome proliferator-activated receptor gamma | 著者 | Kuhn, B, Hilpert, H, Benz, J, Binggeli, A, Grether, U, Humm, R, Maerki, H.-P, Meyer, M, Mohr, P. | 登録日 | 2006-04-28 | 公開日 | 2006-09-26 | 最終更新日 | 2024-04-03 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | Structure-based design of indole propionic acids as novel PPARalpha/gamma co-agonists Bioorg.Med.Chem.Lett., 16, 2006
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3FEI
| Design and biological evaluation of novel, balanced dual PPARa/g agonists | 分子名称: | (2S)-3-(4-{[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methoxy}-2-methylphenyl)-2-ethoxypropanoic acid, Peptide motif 5 of Nuclear receptor coactivator 1, Peroxisome proliferator-activated receptor alpha | 著者 | Benz, J, Grether, U, Gsell, B, Binggeli, A, Hilpert, H, Maerki, H.P, Mohr, P, Ruf, A, Stihle, M, Schlatter, D. | 登録日 | 2008-11-30 | 公開日 | 2009-10-20 | 最終更新日 | 2023-12-27 | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | 主引用文献 | Design and biological evaluation of novel, balanced dual PPARalpha/gamma agonists Chemmedchem, 4, 2009
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3FEJ
| Design and biological evaluation of novel, balanced dual PPARa/g agonists | 分子名称: | (2S)-3-(4-{[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methoxy}-2-methylphenyl)-2-ethoxypropanoic acid, Peroxisome proliferator-activated receptor gamma, peptide motif 3 of Nuclear receptor coactivator 1 | 著者 | Benz, J, Grether, U, Gsell, B, Binggeli, A, Hilpert, H, Kuhn, B, Maerki, H.P, Mohr, P, Ruf, A, Stihle, M. | 登録日 | 2008-11-30 | 公開日 | 2009-10-20 | 最終更新日 | 2023-12-27 | 実験手法 | X-RAY DIFFRACTION (2.01 Å) | 主引用文献 | Design and biological evaluation of novel, balanced dual PPARalpha/gamma agonists Chemmedchem, 4, 2009
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3G8I
| Aleglitazar, a new, potent, and balanced PPAR alpha/gamma agonist for the treatment of type II diabetes | 分子名称: | (2S)-2-methoxy-3-{4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl}propanoic acid, Nuclear receptor coactivator 1, Peroxisome proliferator-activated receptor alpha | 著者 | Benz, J, Bernardeau, A, Binggeli, A, Blum, D, Boehringer, M, Grether, U, Hilpert, H, Kuhn, B, Maerki, H.P, Meyer, M, Puentener, K, Raab, S, Ruf, A, Schlatter, D, Gsell, B, Stihle, M, Mohr, P. | 登録日 | 2009-02-12 | 公開日 | 2009-06-02 | 最終更新日 | 2023-11-01 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | Aleglitazar, a new, potent, and balanced dual PPARalpha/gamma agonist for the treatment of type II diabetes. Bioorg.Med.Chem.Lett., 19, 2009
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3G9E
| Aleglitaar. a new. potent, and balanced dual ppara/g agonist for the treatment of type II diabetes | 分子名称: | (2S)-2-methoxy-3-{4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl}propanoic acid, Nuclear receptor coactivator 1, Peroxisome proliferator-activated receptor gamma | 著者 | Ruf, A, Benz, J, Bernardeau, A, Binggeli, A, Blum, D, Boehringer, M, Grether, U, Hilpert, H, Kuhn, B, Maerki, H.P, Meyer, M, Puenterner, K, Raab, S, Schlatter, D, Gsell, B, Stihle, M, Mohr, P. | 登録日 | 2009-02-13 | 公開日 | 2009-06-02 | 最終更新日 | 2023-11-01 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | Aleglitazar, a new, potent, and balanced dual PPARalpha/gamma agonist for the treatment of type II diabetes. Bioorg.Med.Chem.Lett., 19, 2009
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3ZKX
| TERNARY BACE2 XAPERONE COMPLEX | 分子名称: | BETA-SECRETASE 2, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | 著者 | Kuglstatter, A, Banner, D.W, Benz, J, Bertschinger, J, Burger, D, Cuppuleri, S, Debulpaep, M, Gast, A, Grabulovski, D, Gsell, B, Hilpert, H, Huber, W, Kusznir, E, Laeremans, T, Matile, H, Rufer, A, Schlatter, D, Steyeart, J, Stihle, M, Thoma, R, Weber, M, Ruf, A. | 登録日 | 2013-01-25 | 公開日 | 2013-05-29 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (2.37 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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4MZO
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4MZS
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4BS5
| MOUSE CATHEPSIN S WITH COVALENT LIGAND | 分子名称: | (2S,4R)-N-[1-(iminomethyl)cyclopropyl]-4-[2-(trifluoromethyl)phenyl]sulfonyl-pyrrolidine-2-carboxamide, CATHEPSIN S | 著者 | Banner, D.W, Benz, J, Gsell, B, Stihle, M, Ruf, A, Haap, W. | 登録日 | 2013-06-07 | 公開日 | 2013-11-27 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (1.25 Å) | 主引用文献 | Identification of Potent and Selective Cathepsin S (Cats) Inhibitors Containing Different Central Cyclic Scaffolds. J.Med.Chem., 56, 2013
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4J1H
| CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH 5-Cyano-pyridine-2-carboxylic acid [3-((4S,6R)-2-amino-4-methyl-6-trifluoromethyl-5,6-dihydro-4H-[1,3]oxazin-4-yl)-4-fluoro-phenyl]-amide | 分子名称: | Beta-secretase 1, DIMETHYL SULFOXIDE, N-{3-[(4S,6R)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide, ... | 著者 | Kuglstatter, A, Stihle, M. | 登録日 | 2013-02-01 | 公開日 | 2013-05-01 | 最終更新日 | 2017-11-15 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | beta-Secretase (BACE1) Inhibitors with High In Vivo Efficacy Suitable for Clinical Evaluation in Alzheimer s Disease J.Med.Chem., 56, 2013
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4J1K
| CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH 5-Cyano-pyridine-2-carboxylic acid [3-((4R,5R,6S)-2-amino-5-fluoro-4-methyl-6-trifluoromethyl-5,6-dihydro-4H-[1,3]oxazin-4-yl)-4-fluoro-phenyl]-amide | 分子名称: | Beta-secretase 1, DIMETHYL SULFOXIDE, N-{3-[(4R,5R,6S)-2-amino-5-fluoro-4-methyl-6-(trifluoromethyl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide, ... | 著者 | Kuglstatter, A, Stihle, M. | 登録日 | 2013-02-01 | 公開日 | 2013-05-01 | 最終更新日 | 2017-11-15 | 実験手法 | X-RAY DIFFRACTION (2.18 Å) | 主引用文献 | beta-Secretase (BACE1) Inhibitors with High In Vivo Efficacy Suitable for Clinical Evaluation in Alzheimer s Disease J.Med.Chem., 56, 2013
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4J1E
| CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH 5-Cyano-pyridine-2-carboxylic acid [3-((4S,6S)-2-amino-4-fluoromethyl-6-trifluoromethyl-5,6-dihydro-4H-[1,3]oxazin-4-yl)-4-fluoro-phenyl]-amide | 分子名称: | Beta-secretase 1, DIMETHYL SULFOXIDE, N-{3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide, ... | 著者 | Kuglstatter, A, Stihle, M. | 登録日 | 2013-02-01 | 公開日 | 2013-05-01 | 最終更新日 | 2017-11-15 | 実験手法 | X-RAY DIFFRACTION (1.78 Å) | 主引用文献 | beta-Secretase (BACE1) Inhibitors with High In Vivo Efficacy Suitable for Clinical Evaluation in Alzheimer s Disease J.Med.Chem., 56, 2013
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4J0T
| CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH 5-Ethoxy-pyridine-2-carboxylic acid [3-((R)-2-amino-5,5-difluoro-4-methyl-5,6-dihydro-4H-[1,3]oxazin-4-yl)-4-fluoro-phenyl]-amide | 分子名称: | 5-Ethoxy-pyridine-2-carboxylic acid [3-((R)-2-amino-5,5-difluoro-4-methyl-5,6-dihydro-4H-[1,3]oxazin-4-yl)-4-fluoro-phenyl]-amide, Beta-secretase 1, DIMETHYL SULFOXIDE, ... | 著者 | Kuglstatter, A, Stihle, M. | 登録日 | 2013-01-31 | 公開日 | 2013-05-01 | 最終更新日 | 2017-11-15 | 実験手法 | X-RAY DIFFRACTION (2.05 Å) | 主引用文献 | beta-Secretase (BACE1) Inhibitors with High In Vivo Efficacy Suitable for Clinical Evaluation in Alzheimer s Disease J.Med.Chem., 56, 2013
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4J0V
| CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH 5-Cyano-pyridine-2-carboxylic acid [3-((4R,5R)-2-amino-5-fluoro-4-methyl-5,6-dihydro-4H-[1,3]oxazin-4-yl)-4-fluoro-phenyl]-amide | 分子名称: | Beta-secretase 1, DIMETHYL SULFOXIDE, N-{3-[(4R,5R)-2-amino-5-fluoro-4-methyl-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide, ... | 著者 | Kuglstatter, A, Stihle, M. | 登録日 | 2013-01-31 | 公開日 | 2013-05-01 | 最終更新日 | 2017-11-15 | 実験手法 | X-RAY DIFFRACTION (1.94 Å) | 主引用文献 | beta-Secretase (BACE1) Inhibitors with High In Vivo Efficacy Suitable for Clinical Evaluation in Alzheimer s Disease J.Med.Chem., 56, 2013
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4J1I
| CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH 5-Cyano-pyridine-2-carboxylic acid [3-((4R,5R,6R)-2-amino-5-fluoro-4-methyl-6-trifluoromethyl-5,6-dihydro-4H-[1,3]oxazin-4-yl)-4-fluoro-phenyl]-amide | 分子名称: | Beta-secretase 1, DIMETHYL SULFOXIDE, N-{3-[(4R,5R,6R)-2-amino-5-fluoro-4-methyl-6-(trifluoromethyl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide, ... | 著者 | Kuglstatter, A, Stihle, M. | 登録日 | 2013-02-01 | 公開日 | 2013-05-01 | 最終更新日 | 2017-11-15 | 実験手法 | X-RAY DIFFRACTION (2.05 Å) | 主引用文献 | beta-Secretase (BACE1) Inhibitors with High In Vivo Efficacy Suitable for Clinical Evaluation in Alzheimer s Disease J.Med.Chem., 56, 2013
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4J0Y
| CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH 5-Cyano-pyridine-2-carboxylic acid [3-((4R,5S)-2-amino-5-fluoro-4-methyl-5,6-dihydro-4H-[1,3]oxazin-4-yl)-4-fluoro-phenyl]-amide | 分子名称: | Beta-secretase 1, DIMETHYL SULFOXIDE, N-{3-[(4R,5S)-2-amino-5-fluoro-4-methyl-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide, ... | 著者 | Kuglstatter, A, Stihle, M. | 登録日 | 2013-01-31 | 公開日 | 2013-05-01 | 最終更新日 | 2017-11-15 | 実験手法 | X-RAY DIFFRACTION (1.77 Å) | 主引用文献 | beta-Secretase (BACE1) Inhibitors with High In Vivo Efficacy Suitable for Clinical Evaluation in Alzheimer s Disease J.Med.Chem., 56, 2013
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4J1C
| CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH 5-Cyano-pyridine-2-carboxylic acid [3-((S)-2-amino-5,5-difluoro-4-fluoromethyl-5,6-dihydro-4H-[1,3]oxazin-4-yl)-4-fluoro-phenyl]-amide | 分子名称: | Beta-secretase 1, DIMETHYL SULFOXIDE, N-{3-[(4S)-2-amino-5,5-difluoro-4-(fluoromethyl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide, ... | 著者 | Kuglstatter, A, Stihle, M. | 登録日 | 2013-02-01 | 公開日 | 2013-05-01 | 最終更新日 | 2017-11-15 | 実験手法 | X-RAY DIFFRACTION (2.01 Å) | 主引用文献 | beta-Secretase (BACE1) Inhibitors with High In Vivo Efficacy Suitable for Clinical Evaluation in Alzheimer s Disease J.Med.Chem., 56, 2013
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4J17
| CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH 5-Cyano-pyridine-2-carboxylic acid [3-((S)-2-amino-4-difluoromethyl-5,6-dihydro-4H-[1,3]oxazin-4-yl)-4-fluoro-phenyl]-amide | 分子名称: | Beta-secretase 1, DIMETHYL SULFOXIDE, N-{3-[(4S)-2-amino-4-(difluoromethyl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide, ... | 著者 | Kuglstatter, A, Stihle, M. | 登録日 | 2013-02-01 | 公開日 | 2013-05-01 | 最終更新日 | 2017-11-15 | 実験手法 | X-RAY DIFFRACTION (1.81 Å) | 主引用文献 | beta-Secretase (BACE1) Inhibitors with High In Vivo Efficacy Suitable for Clinical Evaluation in Alzheimer s Disease J.Med.Chem., 56, 2013
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4J0Z
| CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH 5-Cyano-pyridine-2-carboxylic acid [3-((4S,5R)-2-amino-5-fluoro-4-fluoromethyl-5,6-dihydro-4H-[1,3]oxazin-4-yl)-4-fluoro-phenyl]-amide | 分子名称: | Beta-secretase 1, DIMETHYL SULFOXIDE, N-{3-[(4S,5R)-2-amino-5-fluoro-4-(fluoromethyl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide, ... | 著者 | Kuglstatter, A, Stihle, M. | 登録日 | 2013-01-31 | 公開日 | 2013-05-01 | 最終更新日 | 2017-11-15 | 実験手法 | X-RAY DIFFRACTION (2.13 Å) | 主引用文献 | beta-Secretase (BACE1) Inhibitors with High In Vivo Efficacy Suitable for Clinical Evaluation in Alzheimer s Disease J.Med.Chem., 56, 2013
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4J1F
| CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH 5-Cyano-pyridine-2-carboxylic acid [3-((4S,6S)-2-amino-4-methyl-6-trifluoromethyl-5,6-dihydro-4H-[1,3]oxazin-4-yl)-4-fluoro-phenyl]-amide | 分子名称: | Beta-secretase 1, DIMETHYL SULFOXIDE, N-{3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide, ... | 著者 | Kuglstatter, A, Stihle, M. | 登録日 | 2013-02-01 | 公開日 | 2013-05-01 | 最終更新日 | 2017-11-15 | 実験手法 | X-RAY DIFFRACTION (2.25 Å) | 主引用文献 | beta-Secretase (BACE1) Inhibitors with High In Vivo Efficacy Suitable for Clinical Evaluation in Alzheimer s Disease J.Med.Chem., 56, 2013
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4J0P
| CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH 5-Cyano-pyridine-2-carboxylic acid [3-((S)-2-amino-4-methyl-5,6-dihydro-4H-[1,3]oxazin-4-yl)-4-fluoro-phenyl]-amide | 分子名称: | Beta-secretase 1, DIMETHYL SULFOXIDE, N-{3-[(4S)-2-amino-4-methyl-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide, ... | 著者 | Kuglstatter, A, Stihle, M. | 登録日 | 2013-01-31 | 公開日 | 2013-12-25 | 最終更新日 | 2017-11-15 | 実験手法 | X-RAY DIFFRACTION (1.97 Å) | 主引用文献 | beta-Secretase (BACE1) inhibitors with high in vivo efficacy suitable for clinical evaluation in Alzheimer's disease. J.Med.Chem., 56, 2013
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3ZMG
| CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH CHEMICAL LIGAND | 分子名称: | BETA-SECRETASE 1, DIMETHYL SULFOXIDE, N-[3-[(4R)-2-azanylidene-5,5-bis(fluoranyl)-4-methyl-1,3-oxazinan-4-yl]-4-fluoranyl-phenyl]-5-cyano-pyridine-2-carboxamide, ... | 著者 | Banner, D.W, Kuglstatter, A, Benz, J, Stihle, M. | 登録日 | 2013-02-08 | 公開日 | 2013-05-01 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (1.74 Å) | 主引用文献 | Beta-Secretase (Bace1) Inhibitors with High in Vivo Efficacy Suitable for Clinical Evaluation in Alzheimer'S Disease. J.Med.Chem., 56, 2013
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3ZLQ
| BACE2 XAPERONE COMPLEX | 分子名称: | 5-Ethoxy-pyridine-2-carboxylic acid [3-((R)-2-amino-5,5-difluoro-4-methyl-5,6-dihydro-4H-[1,3]oxazin-4-yl)-4-fluoro-phenyl]-amide, BETA-SECRETASE 2, XA4813 | 著者 | Kuglstatter, A, Stihle, M. | 登録日 | 2013-02-04 | 公開日 | 2013-05-01 | 最終更新日 | 2013-06-05 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | Beta-Secretase (Bace1) Inhibitors with High in Vivo Efficacy Suitable for Clinical Evaluation in Alzheimer'S Disease. J.Med.Chem., 56, 2013
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2XBY
| Factor Xa in complex with a pyrrolidine-3,4-dicarboxylic acid inhibitor | 分子名称: | (3R,4R)-1-METHYLCARBAMOYLMETHYL-PYRROLIDINE-3,4-DICARBOXYLIC ACID 3-[(4-CHLORO-PHENYL)-AMIDE] 4-{[2-FLUORO-4-(2-OXO-2H-PYRIDIN-1-YL)-PHENYL]-AMIDE}, ACTIVATED FACTOR XA HEAVY CHAIN, CALCIUM ION, ... | 著者 | Banner, D.W, Benz, J, Schlatter, D, Thomi, S, Haap, W. | 登録日 | 2010-04-15 | 公開日 | 2010-08-04 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (2.02 Å) | 主引用文献 | Discovery of a Factor Xa Inhibitor (3R,4R)-1-(2,2-Difluoro-Ethyl)-Pyrrolidine-3,4-Dicarboxylic Acid 3-[(5-Chloro-Pyridin-2-Yl)-Amide] 4-{[2-Fluoro-4-(2-Oxo-2H-Pyridin-1-Yl)-Phenyl]-Amide} as a Clinical Candidate. Bioorg.Med.Chem., 20, 2010
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