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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4BFD
| CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH CHEMICAL LIGAND | 分子名称: | BETA-SECRETASE 1, DIMETHYL SULFOXIDE, N-[3-[(1S,3S,6S)-5-azanyl-3-methyl-4-azabicyclo[4.1.0]hept-4-en-3-yl]-4-fluoranyl-phenyl]-5-chloranyl-pyridine-2-carbox amide, ... | 著者 | Banner, D.W, Benz, J, Stihle, M. | 登録日 | 2013-03-18 | 公開日 | 2013-06-19 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | Bace1 Inhibitors: A Head Group Scan on a Series of Amides. Bioorg.Med.Chem.Lett., 23, 2013
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4BEK
| CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH CHEMICAL LIGAND | 分子名称: | (4S)-4-(4-methoxyphenyl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine, BETA-SECRETASE 1, DIMETHYL SULFOXIDE, ... | 著者 | Banner, D.W, Benz, J, Stihle, M. | 登録日 | 2013-03-11 | 公開日 | 2013-06-19 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (2.39 Å) | 主引用文献 | Bace1 Inhibitors: A Head Group Scan on a Series of Amides. Bioorg.Med.Chem.Lett., 23, 2013
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4AYY
| Human thrombin - inhibitor complex | 分子名称: | (R)-1-[(S)-3-[((S)-1-Carbamimidoyl-piperidin-3-ylmethyl)-carbamoyl]-2-(naphthalene-2-sulfonylamino)-propionyl]-4-methyl-piperidine-2-carboxylic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, HIRUDIN-3A', ... | 著者 | Banner, D.W, D'Arcy, A, Winkler, F.K, Hilpert, K. | 登録日 | 2012-06-22 | 公開日 | 2012-08-15 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | 主引用文献 | Design and Synthesis of Potent and Highly Selective Thrombin Inhibitors. J.Med.Chem., 37, 1994
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4AXL
| HUMAN CATHEPSIN L APO FORM WITH ZN | 分子名称: | ACETATE ION, CATHEPSIN L1, GLYCEROL, ... | 著者 | Banner, D.W, Benz, J. | 登録日 | 2012-06-13 | 公開日 | 2013-05-08 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (1.92 Å) | 主引用文献 | Optimization of Triazine Nitriles as Rhodesain Inhibitors: Structure-Activity Relationships, Bioisosteric Imidazopyridine Nitriles, and X-Ray Crystal Structure Analysis with Human Cathepsin L Chemmedchem, 8, 2013
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1W2K
| tf7a_4380 complex | 分子名称: | (2R)-2-({4-[AMINO(IMINO)METHYL]PHENYL}AMINO)-N-BENZYL-2-(3,4-DIMETHOXYPHENYL)ACETAMIDE, BLOOD COAGULATION FACTOR VIIA, CACODYLATE ION, ... | 著者 | Banner, D.W, D'Arcy, A, Groebke-Zbinden, K, Ackermann, J, Kirchhofer, D, Ji, Y.-H, Tschopp, T.B, Wallbaum, S, Weber, L. | 登録日 | 2004-07-06 | 公開日 | 2005-06-20 | 最終更新日 | 2023-12-13 | 実験手法 | X-RAY DIFFRACTION (3 Å) | 主引用文献 | Design of Selective Phenylglycine Amide Tissue Factor/Factor Viia Inhibitors Bioorg.Med.Chem.Lett., 15, 2005
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2YJC
| CATHEPSIN L WITH A NITRILE INHIBITOR | 分子名称: | (2S,4R)-1-[1-(4-chlorophenyl)cyclopropyl]carbonyl-4-(2-chlorophenyl)sulfonyl-N-[1-(iminomethyl)cyclopropyl]pyrrolidine-2-carboxamide, CATHEPSIN L1 | 著者 | Banner, D.W, Benz, J.M, Haap, W. | 登録日 | 2011-05-19 | 公開日 | 2011-11-23 | 最終更新日 | 2011-11-30 | 実験手法 | X-RAY DIFFRACTION (1.14 Å) | 主引用文献 | Halogen Bonding at the Active Sites of Human Cathepsin L and Mek1 Kinase: Efficient Interactions in Different Environments. Chemmedchem, 6, 2011
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2YJ9
| CATHEPSIN L WITH A NITRILE INHIBITOR | 分子名称: | (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-[1-(iminomethyl)cyclopropyl]-1-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]carbonyl-pyrrolidine-2-carboxamide, CATHEPSIN L1, GLYCEROL | 著者 | Banner, D.W, Benz, J.M, Haap, W. | 登録日 | 2011-05-19 | 公開日 | 2011-11-23 | 実験手法 | X-RAY DIFFRACTION (1.35 Å) | 主引用文献 | Halogen Bonding at the Active Sites of Human Cathepsin L and Mek1 Kinase: Efficient Interactions in Different Environments. Chemmedchem, 6, 2011
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2XC4
| Factor Xa in complex with a pyrrolidine-3,4-dicarboxylic acid inhibitor | 分子名称: | (3R,4R)-N-(4-CHLOROPHENYL)-N'-[2-FLUORO-4-(2-OXOPYRIDIN-1(2H)-YL)PHENYL]-1-(2,2,2-TRIFLUOROETHYL)PYRROLIDINE-3,4-DICARBOXAMIDE, ACTIVATED FACTOR XA HEAVY CHAIN, CALCIUM ION, ... | 著者 | Banner, D.W, Benz, J, Schlatter, D, Thomi, S, Haap, W. | 登録日 | 2010-04-16 | 公開日 | 2010-08-04 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (1.67 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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2Y5F
| FACTOR XA - CATION INHIBITOR COMPLEX | 分子名称: | (3AS,4R,5S,8AS,8BR)-4-[5-(5-CHLOROTHIOPHEN-2-YL)-1,2-OXAZOL-3-YL]-2-[3-[1-(2-HYDROXYETHYL)PYRROLIDIN-1-IUM-1-YL]PROPYL]-4,6,7,8,8A,8B-HEXAHYDRO-3AH-PYRROLO[3,4-A]PYRROLIZINE-1,3-DIONE, ACTIVATED FACTOR XA HEAVY CHAIN, FACTOR X LIGHT CHAIN, ... | 著者 | Banner, D.W, Salonen, L.M, Holland, M.C, Haap, W, Benz, J, Diederich, F. | 登録日 | 2011-01-13 | 公開日 | 2011-12-28 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (1.29 Å) | 主引用文献 | Molecular Recognition at the Active Site of Factor Xa: Cation-Pi Interactions, Stacking on Planar Peptide Surfaces, and Replacement of Structural Water. Chemistry, 18, 2012
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2YJ2
| CATHEPSIN L WITH A NITRILE INHIBITOR | 分子名称: | (2S,4R)-1-[1-(4-BROMOPHENYL)CYCLOPROPYL]CARBONYL-4-(2-CHLOROPHENYL)SULFONYL-N-[1-(IMINOMETHYL)CYCLOPROPYL]PYRROLIDINE-2-CARBOXAMIDE, CATHEPSIN L1, GLYCEROL | 著者 | Banner, D.W, Benz, J.M, Haap, W. | 登録日 | 2011-05-18 | 公開日 | 2011-11-23 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (1.15 Å) | 主引用文献 | Halogen Bonding at the Active Sites of Human Cathepsin L and Mek1 Kinase: Efficient Interactions in Different Environments. Chemmedchem, 6, 2011
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2XU1
| CATHEPSIN L WITH A NITRILE INHIBITOR | 分子名称: | (2S,4R)-1-[1-(4-chlorophenyl)cyclopropyl]carbonyl-4-(2-chlorophenyl)sulfonyl-N-[1-(iminomethyl)cyclopropyl]pyrrolidine-2-carboxamide, CATHEPSIN L1 | 著者 | Banner, D.W, Benz, J.M, Steinbacher, S, Haap, W. | 登録日 | 2010-10-14 | 公開日 | 2011-01-12 | 最終更新日 | 2011-07-13 | 実験手法 | X-RAY DIFFRACTION (1.45 Å) | 主引用文献 | Systematic Investigation of Halogen Bonding in Protein-Ligand Interactions. Angew.Chem.Int.Ed.Engl., 50, 2011
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2Y5H
| FACTOR XA - CATION INHIBITOR COMPLEX | 分子名称: | 3-[(3AS,4R,5S,8AS,8BR)-4-[2-(5-CHLOROTHIOPHEN-2-YL)-1,3-OXAZOL-4-YL]-1,3-DIOXO-4,6,7,8,8A,8B-HEXAHYDRO-3AH-PYRROLO[3,4-A]PYRROLIZIN-2-YL]PROPYL-TRIMETHYL-AZANIUM, ACTIVATED FACTOR XA HEAVY CHAIN, FACTOR X LIGHT CHAIN, ... | 著者 | Banner, D.W, Salonen, L.M, Holland, M.C, Haap, W, Benz, J, Diederich, F. | 登録日 | 2011-01-13 | 公開日 | 2011-12-28 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (1.33 Å) | 主引用文献 | Molecular Recognition at the Active Site of Factor Xa: Cation-Pi Interactions, Stacking on Planar Peptide Surfaces, and Replacement of Structural Water. Chemistry, 18, 2012
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2XBW
| Factor Xa in complex with a pyrrolidine-3,4-dicarboxylic acid inhibitor | 分子名称: | (3R,4R)-1-SULFAMOYL-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 (1.72 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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2XBV
| Factor Xa in complex with a pyrrolidine-3,4-dicarboxylic acid inhibitor | 分子名称: | (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}, ACTIVATED FACTOR XA HEAVY CHAIN, CALCIUM ION, ... | 著者 | Banner, D.W, Benz, J, Schlatter, D, Anselm, L, Haap, W. | 登録日 | 2010-04-15 | 公開日 | 2010-08-04 | 最終更新日 | 2011-07-13 | 実験手法 | X-RAY DIFFRACTION (1.66 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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2Y5G
| FACTOR XA - CATION INHIBITOR COMPLEX | 分子名称: | 3-[(3AS,4R,5S,8AS,8BR)-4-[5-(5-CHLOROTHIOPHEN-2-YL)-1,3-OXAZOL-2-YL]-1,3-DIOXO-4,6,7,8,8A,8B-HEXAHYDRO-3AH-PYRROLO[3,4-A]PYRROLIZIN-2-YL]PROPYL-TRIMETHYL-AZANIUM, ACTIVATED FACTOR XA HEAVY CHAIN, FACTOR X LIGHT CHAIN, ... | 著者 | Banner, D.W, Salonen, L.M, Holland, M.C, Haap, W, Benz, J, Diederich, F. | 登録日 | 2011-01-13 | 公開日 | 2011-12-28 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (1.29 Å) | 主引用文献 | Molecular Recognition at the Active Site of Factor Xa: Cation-Pi Interactions, Stacking on Planar Peptide Surfaces, and Replacement of Structural Water. Chemistry, 18, 2012
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2XU3
| CATHEPSIN L WITH A NITRILE INHIBITOR | 分子名称: | (2S,4R)-4-(2-chlorophenyl)sulfonyl-1-[1-(5-chlorothiophen-2-yl)cyclopropyl]carbonyl-N-[1-(iminomethyl)cyclopropyl]pyrrolidine-2-carboxamide, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CATHEPSIN L1, ... | 著者 | Banner, D.W, Benz, J.M, Haap, W. | 登録日 | 2010-10-14 | 公開日 | 2011-01-12 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (0.9 Å) | 主引用文献 | Systematic Investigation of Halogen Bonding in Protein-Ligand Interactions. Angew.Chem.Int.Ed.Engl., 50, 2011
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2YJB
| CATHEPSIN L WITH A NITRILE INHIBITOR | 分子名称: | (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-[1-(iminomethyl)cyclopropyl]-1-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]carbonyl-pyrrolidine-2-carboxamide, CATHEPSIN L1, GLYCEROL | 著者 | Banner, D.W, Benz, J.M, Haap, W. | 登録日 | 2011-05-19 | 公開日 | 2011-11-23 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | 主引用文献 | Halogen Bonding at the Active Sites of Human Cathepsin L and Mek1 Kinase: Efficient Interactions in Different Environments. Chemmedchem, 6, 2011
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2XC0
| Factor Xa in complex with a pyrrolidine-3,4-dicarboxylic acid inhibitor | 分子名称: | (3R,4R)-1-METHANESULFONYL-PYRROLIDINE-3,4--DICARBOXYLIC ACID 3-[(3-FLUORO-4-METHOXY-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, Anselm, L, 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 (2.05 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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2XU4
| CATHEPSIN L WITH A NITRILE INHIBITOR | 分子名称: | (2S,4R)-4-(2-chlorophenyl)sulfonyl-1-[1-(4-fluorophenyl)cyclopropyl]carbonyl-N-[1-(iminomethyl)cyclopropyl]pyrrolidine-2-carboxamide, CATHEPSIN L1, GLYCEROL | 著者 | Banner, D.W, Benz, J.M, Haap, W. | 登録日 | 2010-10-14 | 公開日 | 2011-01-12 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (1.12 Å) | 主引用文献 | Systematic Investigation of Halogen Bonding in Protein-Ligand Interactions. Angew.Chem.Int.Ed.Engl., 50, 2011
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2XBX
| Factor Xa in complex with a pyrrolidine-3,4-dicarboxylic acid inhibitor | 分子名称: | (3R,4R)-1-METHANESULFONYL-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, 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 (1.85 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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2XU5
| CATHEPSIN L WITH A NITRILE INHIBITOR | 分子名称: | (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-[1-(iminomethyl)cyclopropyl]-1-[1-(4-methylphenyl)cyclopropyl]carbonyl-pyrrolidine-2-carboxamide, CATHEPSIN L1, CITRATE ANION, ... | 著者 | Banner, D.W, Benz, J.M, Haap, W. | 登録日 | 2010-10-14 | 公開日 | 2011-01-12 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | 主引用文献 | Systematic Investigation of Halogen Bonding in Protein-Ligand Interactions. Angew.Chem.Int.Ed.Engl., 50, 2011
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2XC5
| Factor Xa in complex with a pyrrolidine-3,4-dicarboxylic acid inhibitor | 分子名称: | (3R,4R)-1-METHANESULFONYL-PYRROLIDINE-3,4-DICARBOXYLIC ACID 3-[(4-CHLORO-3-FLUORO-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, Anselm, L, Haap, W. | 登録日 | 2010-04-16 | 公開日 | 2010-08-04 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (1.7 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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2YJ8
| CATHEPSIN L WITH A NITRILE INHIBITOR | 分子名称: | (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-[1-(iminomethyl)cyclopropyl]-1-[1-(4-iodophenyl)cyclopropyl]carbonyl-pyrrolidine-2-carboxamide, CATHEPSIN L1, GLYCEROL | 著者 | Banner, D.W, Benz, J.M, Haap, W. | 登録日 | 2011-05-19 | 公開日 | 2011-11-23 | 実験手法 | X-RAY DIFFRACTION (1.3 Å) | 主引用文献 | Halogen Bonding at the Active Sites of Human Cathepsin L and Mek1 Kinase: Efficient Interactions in Different Environments. Chemmedchem, 6, 2011
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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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