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PDB: 91 件
6EZP
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CATHEPSIN L IN COMPLEX WITH (3S,14E)-19-chloro-N-(1-cyanocyclopropyl)-5-oxo-12,17-dioxa-4-azatricyclo[16.2.2.06,11]docosa-1(21),6(11),7,9,14,18(22),19-heptaene-3-carboxamide
分子名称: (3~{S},14~{E})-19-chloranyl-~{N}-(1-cyanocyclopropyl)-5-oxidanylidene-12,17-dioxa-4-azatricyclo[16.2.2.0^{6,11}]docosa-1(21),6(11),7,9,14,18(22),19-heptaene-3-carboxamide, Cathepsin L1, GLYCEROL
著者Banner, D.W, Benz, J, Kuglstatter, A.
登録日2017-11-16
公開日2018-04-11
最終更新日2024-11-13
実験手法X-RAY DIFFRACTION (1.37 Å)
主引用文献Repurposing a Library of Human Cathepsin L Ligands: Identification of Macrocyclic Lactams as Potent Rhodesain and Trypanosoma brucei Inhibitors.
J. Med. Chem., 61, 2018
6EZX
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CATHEPSIN L IN COMPLEX WITH (3S,14E)-19-chloro-N-(1-cyanocyclopropyl)-5-oxo-17-oxa-4-azatricyclo[16.2.2.06,11]docosa-1(21),6,8,10,14,18(22),19-heptaene-3-carboxamide
分子名称: (3~{S},14~{E})-19-chloranyl-~{N}-[1-(iminomethyl)cyclopropyl]-5-oxidanylidene-17-oxa-4-azatricyclo[16.2.2.0^{6,11}]docosa-1(21),6,8,10,14,18(22),19-heptaene-3-carboxamide, Cathepsin L1
著者Banner, D.W, Benz, J, Kuglstatter, A.
登録日2017-11-16
公開日2018-04-11
最終更新日2024-11-13
実験手法X-RAY DIFFRACTION (2.34 Å)
主引用文献Repurposing a Library of Human Cathepsin L Ligands: Identification of Macrocyclic Lactams as Potent Rhodesain and Trypanosoma brucei Inhibitors.
J. Med. Chem., 61, 2018
3ZKS
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BACE2 XAPERONE COMPLEX WITH INHIBITOR
分子名称: 5-(2,2,2-Trifluoro-ethoxy)-pyridine-2-carboxylic acid [3-((S)-2-amino-1,4-dimethyl-6-oxo-1,4,5,6-tetrahydro-pyrimidin-4-yl)-phenyl]-amide, BETA-SECRETASE 2, XA4813
著者Banner, D.W, Kuglstatter, A, Benz, J, Stihle, M, Ruf, A.
登録日2013-01-24
公開日2013-05-29
最終更新日2024-11-20
実験手法X-RAY DIFFRACTION (2.11 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
3ZKN
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BACE2 FAB INHIBITOR COMPLEX
分子名称: 5-(2,2,2-Trifluoro-ethoxy)-pyridine-2-carboxylic acid [3-((S)-2-amino-1,4-dimethyl-6-oxo-1,4,5,6-tetrahydro-pyrimidin-4-yl)-phenyl]-amide, BETA-SECRETASE 2, DIMETHYL SULFOXIDE, ...
著者Banner, D.W, Kuglstatter, A, Benz, J, Stihle, M, Ruf, A.
登録日2013-01-23
公開日2013-05-29
最終更新日2024-11-13
実験手法X-RAY DIFFRACTION (2 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
3ZKI
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BACE2 MUTANT STRUCTURE WITH LIGAND
分子名称: 5-(2,2,2-Trifluoro-ethoxy)-pyridine-2-carboxylic acid [3-((S)-2-amino-1,4-dimethyl-6-oxo-1,4,5,6-tetrahydro-pyrimidin-4-yl)-phenyl]-amide, BETA-SECRETASE 2
著者Banner, D.W, Kuglstatter, A, Benz, J, Stihle, M, Ruf, A.
登録日2013-01-23
公開日2013-05-29
最終更新日2024-11-20
実験手法X-RAY DIFFRACTION (2.4 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
3ZKM
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BACE2 FAB COMPLEX
分子名称: BETA-SECRETASE 2, DIMETHYL SULFOXIDE, FAB HEAVY CHAIN, ...
著者Banner, D.W, Kuglstatter, A, Benz, J, Stihle, M, Ruf, A.
登録日2013-01-23
公開日2013-05-29
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (1.85 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
1TIM
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BU of 1tim by Molmil
STRUCTURE OF TRIOSE PHOSPHATE ISOMERASE FROM CHICKEN MUSCLE
分子名称: TRIOSEPHOSPHATE ISOMERASE
著者Banner, D.W, Bloomer, A.C, Petsko, G.A, Phillips, D.C, Wilson, I.A.
登録日1976-09-01
公開日1976-10-15
最終更新日2024-02-14
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Atomic coordinates for triose phosphate isomerase from chicken muscle.
Biochem.Biophys.Res.Commun., 72, 1976
3ZOV
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CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH CHEMICAL LIGAND
分子名称: 5-(2,2,2-Trifluoro-ethoxy)-pyridine-2-carboxylic acid [3-((S)-2-amino-1,4-dimethyl-6-oxo-1,4,5,6-tetrahydro-pyrimidin-4-yl)-phenyl]-amide, BETA-SECRETASE 1, DIMETHYL SULFOXIDE, ...
著者Banner, D.W, Kuglstatter, A, Benz, J, Stihle, M, Ruf, A.
登録日2013-02-25
公開日2013-05-29
最終更新日2024-11-06
実験手法X-RAY DIFFRACTION (2.1 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
3ZKQ
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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, CHLORIDE ION, ...
著者Banner, D.W, Kuglstatter, A, Benz, J, Stihle, M, Ruf, A.
登録日2013-01-24
公開日2013-05-29
最終更新日2024-11-20
実験手法X-RAY DIFFRACTION (1.51 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
3ZKG
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BACE2 MUTANT APO STRUCTURE
分子名称: 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, BETA-SECRETASE 2
著者Banner, D.W, Kuglstatter, A, Benz, J, Stihle, M, Ruf, A.
登録日2013-01-23
公開日2013-05-29
最終更新日2024-11-06
実験手法X-RAY DIFFRACTION (1.9 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
3ZL7
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BACE2 FYNOMER COMPLEX
分子名称: BETA-SECRETASE 2, FYNOMER 2B-H11
著者Banner, D.W, Kuglstatter, A, Benz, J, Stihle, M, Ruf, A.
登録日2013-01-28
公開日2013-05-29
最終更新日2024-11-13
実験手法X-RAY DIFFRACTION (3.2 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
3ZMG
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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2024-11-13
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
2YJ2
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BU of 2yj2 by Molmil
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2024-11-06
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
2XC0
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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2024-10-23
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
2XBV
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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2024-11-06
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
2Y5G
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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2024-11-06
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
2Y5F
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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2024-11-20
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
2XU3
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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2024-10-23
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
2Y5H
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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2024-11-13
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
2XU4
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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2024-11-13
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
2XBX
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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2024-11-06
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
2XBY
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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2024-11-06
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
2XC5
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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2024-11-13
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
2XBW
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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2024-11-06
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
2XU5
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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2024-10-23
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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