5AFY
| Thrombin in complex with 3-chloro-benzamide | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 3-CHLORO-BENZAMIDE, DIMETHYL SULFOXIDE, ... | 著者 | Ruehmann, E, Heine, A, Klebe, G. | 登録日 | 2015-01-27 | 公開日 | 2015-08-26 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.12 Å) | 主引用文献 | Fragments Can Bind Either More Enthalpy or Entropy-Driven: Crystal Structures and Residual Hydration Pattern Suggest Why. J.Med.Chem., 58, 2015
|
|
5AF9
| Thrombin in complex with 4-Methoxy-N-(2-pyridinyl)benzamide | 分子名称: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-methoxy-N-(pyridin-2-yl)benzamide, ... | 著者 | Ruehmann, E, Heine, A, Klebe, G. | 登録日 | 2015-01-20 | 公開日 | 2015-08-26 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (1.18 Å) | 主引用文献 | Fragments Can Bind Either More Enthalpy or Entropy-Driven: Crystal Structures and Residual Hydration Pattern Suggest Why. J.Med.Chem., 58, 2015
|
|
5A2M
| Thrombin Inhibitor | 分子名称: | (2S)-1-[(2R)-5-carbamimidamido-2-[(phenylmethyl)sulfonylamino]pentanoyl]-N-[[5-chloranyl-2-(hydroxymethyl)phenyl]methyl]pyrrolidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, ... | 著者 | Ruehmann, E, Heine, A, Klebe, G. | 登録日 | 2015-05-20 | 公開日 | 2016-06-01 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | 主引用文献 | Thrombin Inhibition To be Published
|
|
5AFZ
| Thrombin in complex with (2R)-2-(benzylsulfonylamino)-N-(2-((4- carbamimidoylphenyl)methylamino)-2-oxo-propyl)-3-phenyl-propanamide | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Hirudin-2, N-(BENZYLSULFONYL)-D-PHENYLALANYL-N-(4-CARBAMIMIDOYLBENZYL)GLYCINAMIDE, ... | 著者 | Ruehmann, E, Heine, A, Klebe, G. | 登録日 | 2015-01-27 | 公開日 | 2015-08-26 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.53 Å) | 主引用文献 | Fragments Can Bind Either More Enthalpy or Entropy-Driven: Crystal Structures and Residual Hydration Pattern Suggest Why. J.Med.Chem., 58, 2015
|
|
5AHG
| Thrombin in complex with ((4-chlorophenyl)sulfamoyl))diemethylamine | 分子名称: | ((4-Chlorophenyl)sulfamoyl))dimethylamine, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ... | 著者 | Ruehmann, E, Heine, A, Klebe, G. | 登録日 | 2015-02-06 | 公開日 | 2015-08-26 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (1.24 Å) | 主引用文献 | Fragments Can Bind Either More Enthalpy or Entropy-Driven: Crystal Structures and Residual Hydration Pattern Suggest Why. J.Med.Chem., 58, 2015
|
|
4UD9
| Thrombin in complex with 5-chlorothiophene-2-carboxamide | 分子名称: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 5-CHLORO-2-THIOPHENECARBOXAMIDE, ... | 著者 | Ruehmann, E, Heine, A, Klebe, G. | 登録日 | 2014-12-09 | 公開日 | 2015-08-26 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.124 Å) | 主引用文献 | Fragments Can Bind Either More Enthalpy or Entropy-Driven: Crystal Structures and Residual Hydration Pattern Suggest Why. J.Med.Chem., 58, 2015
|
|
4UEH
| Thrombin in complex with benzamidine | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, BENZAMIDINE, GLYCEROL, ... | 著者 | Ruehmann, E, Heine, A, Klebe, G. | 登録日 | 2014-12-17 | 公開日 | 2015-08-26 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (1.16 Å) | 主引用文献 | Fragments Can Bind Either More Enthalpy or Entropy-Driven: Crystal Structures and Residual Hydration Pattern Suggest Why. J.Med.Chem., 58, 2015
|
|
4UE7
| Thrombin in complex with 1-amidinopiperidine | 分子名称: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ... | 著者 | Ruehmann, E, Heine, A, Klebe, G. | 登録日 | 2014-12-16 | 公開日 | 2015-08-26 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (1.129 Å) | 主引用文献 | Fragments Can Bind Either More Enthalpy or Entropy-Driven: Crystal Structures and Residual Hydration Pattern Suggest Why. J.Med.Chem., 58, 2015
|
|
4UDW
| Thrombin in complex with 1-(2R)-2-amino-3-phenyl-propanoyl-N-(2, 5dichlorophenyl)methylpyrrolidine-2-carboxamide | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, D-phenylalanyl-N-(2,5-dichlorobenzyl)-L-prolinamide, GLYCEROL, ... | 著者 | Ruehmann, E, Heine, A, Klebe, G. | 登録日 | 2014-12-12 | 公開日 | 2015-08-26 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (1.16 Å) | 主引用文献 | Fragments Can Bind Either More Enthalpy or Entropy-Driven: Crystal Structures and Residual Hydration Pattern Suggest Why. J.Med.Chem., 58, 2015
|
|
4E7R
| Thrombin in complex with 3-amidinophenylalanine inhibitor | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 3-[(2S)-3-[4-(2-aminoethyl)piperidin-1-yl]-2-{[(2',4'-dichlorobiphenyl-3-yl)sulfonyl]amino}-3-oxopropyl]benzenecarboximidamide, GLYCEROL, ... | 著者 | Ruehmann, E, Heine, A, Klebe, G. | 登録日 | 2012-03-19 | 公開日 | 2012-06-20 | 最終更新日 | 2023-12-06 | 実験手法 | X-RAY DIFFRACTION (2.25 Å) | 主引用文献 | New 3-amidinophenylalanine-derived inhibitors of matriptase MEDCHEMCOMM, 3, 2012
|
|
4UFF
| Thrombin in complex with (2R)-2-(benzylsulfonylamino)-N-(2-((4- carbamimidoylphenyl)methylamino)-2-oxo-ethyl)-N-methyl-3-phenyl- propanamide | 分子名称: | (2R)-2-(benzylsulfonylamino)-N-(2-((4-carbamimidoylphenyl)methylamino)-2-oxo-ethyl)-N-methyl-3-phenyl-propanamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, HIRUDIN VARIANT-2, ... | 著者 | Ruehmann, E, Heine, A, Klebe, G. | 登録日 | 2015-03-16 | 公開日 | 2016-01-27 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (1.55 Å) | 主引用文献 | Boosting Affinity by Correct Ligand Preorganization for the S2 Pocket of Thrombin: A Study by Isothermal Titration Calorimetry, Molecular Dynamics, and High-Resolution Crystal Structures. Chemmedchem, 11, 2016
|
|
4UFD
| Thrombin in complex with 4-(((1-((2S)-1-((2R)-2-(benzylsulfonylamino)- 3-phenyl-propanoyl)pyrrolidin-2-yl)-1-oxo-ethyl)amino)methyl) benzamidine | 分子名称: | (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2R)-3-phenyl-2-[(phenylmethyl)sulfonylamino]propanoyl]pyrrolidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, ... | 著者 | Ruehmann, E, Heine, A, Klebe, G. | 登録日 | 2015-03-16 | 公開日 | 2016-01-27 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (1.429 Å) | 主引用文献 | Boosting Affinity by Correct Ligand Preorganization for the S2 Pocket of Thrombin: A Study by Isothermal Titration Calorimetry, Molecular Dynamics, and High-Resolution Crystal Structures. Chemmedchem, 11, 2016
|
|
4UFG
| Thrombin in complex with (2R)-2-(benzylsulfonylamino)-N-((1S)-2-((4- carbamimidoylphenyl)methylamino)-1-methyl-2-oxo-ethyl)-N-methyl-3- phenyl-propanamide ethane | 分子名称: | (2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[methyl-[(2R)-3-phenyl-2-[(phenylmethyl)sulfonylamino]propanoyl]amino]butanamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, HIRUDIN VARIANT-2, ... | 著者 | Ruehmann, E, Heine, A, Klebe, G. | 登録日 | 2015-03-17 | 公開日 | 2016-01-27 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | 主引用文献 | Boosting Affinity by Correct Ligand Preorganization for the S2 Pocket of Thrombin: A Study by Isothermal Titration Calorimetry, Molecular Dynamics, and High-Resolution Crystal Structures. Chemmedchem, 11, 2016
|
|
4UFE
| Thrombin in complex with (2R)-2-(benzylsulfonylamino)-N-(2-((4- carbamimidoylphenyl)methylamino)-2-oxo-butyl)-3-phenyl-propanamide | 分子名称: | (2R)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxidanylidene-propan-2-yl]-3-phenyl-2-[(phenylmethyl)sulfonylamino]propanamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, HIRUDIN VARIANT-2, ... | 著者 | Ruehmann, E, Heine, A, Klebe, G. | 登録日 | 2015-03-16 | 公開日 | 2016-01-27 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (1.593 Å) | 主引用文献 | Boosting Affinity by Correct Ligand Preorganization for the S2 Pocket of Thrombin: A Study by Isothermal Titration Calorimetry, Molecular Dynamics, and High-Resolution Crystal Structures. Chemmedchem, 11, 2016
|
|