4X2F
 
 | | Selection of fragments for kinase inhibitor design: decoration is key | | 分子名称: | 4-amino-8-(4-aminophenyl)pyrido[2,3-d]pyrimidin-5(8H)-one, SULFATE ION, TGF-beta receptor type-1 | | 著者 | Czodrowski, P, Hoelzemann, G, Barnickel, G, Greiner, H, Musil, D. | | 登録日 | 2014-11-26 | | 公開日 | 2015-10-28 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (1.49 Å) | | 主引用文献 | Selection of fragments for kinase inhibitor design: decoration is key.
J.Med.Chem., 58, 2015
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4X2J
 | | Selection of fragments for kinase inhibitor design: decoration is key | | 分子名称: | 4-[(3-aminophenyl)amino]pyrido[2,3-d]pyrimidin-5(8H)-one, SULFATE ION, TGF-beta receptor type-1 | | 著者 | Czodrowski, P, Hoelzemann, G, Barnickel, G, Greiner, H, Musil, D. | | 登録日 | 2014-11-26 | | 公開日 | 2014-12-24 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (1.69 Å) | | 主引用文献 | Selection of fragments for kinase inhibitor design: decoration is key.
J.Med.Chem., 58, 2015
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4X2G
 | | Selection of fragments for kinase inhibitor design: decoration is key | | 分子名称: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4-[(4-aminophenyl)amino]pyrido[2,3-d]pyrimidin-5(6H)-one, SULFATE ION, ... | | 著者 | Czodrowski, P, Hoelzemann, G, Barnickel, G, Greiner, H, Musil, D. | | 登録日 | 2014-11-26 | | 公開日 | 2015-08-12 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (1.51 Å) | | 主引用文献 | Selection of fragments for kinase inhibitor design: decoration is key.
J.Med.Chem., 58, 2015
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5OD7
 | | Hsp90 inhibitor desolvation as a rationale to steer on-rates and impact residence time | | 分子名称: | Heat shock protein HSP 90-alpha, [2-azanyl-6-[2-(4-methylpiperazin-1-yl)sulfonylphenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone | | 著者 | Schuetz, D.A, Richter, L, Amaral, M, Grandits, M, Musil, D, Graedler, U, Buchstaller, H.-P, Eggenweiler, H.-M, Frech, M, Ecker, G.F, Lehmann, M. | | 登録日 | 2017-07-04 | | 公開日 | 2018-11-21 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Ligand Desolvation Steers On-Rate and Impacts Drug Residence Time of Heat Shock Protein 90 (Hsp90) Inhibitors.
J.Med.Chem., 61, 2018
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5OCI
 | | Human Heat Shock Protein 90 bound to 6-Hydroxy-3-(3-methyl-benzyl)-1H-indazole-5-carboxylic acid methyl-(4-morpholin-4-yl-phenyl)-amide | | 分子名称: | 6-Hydroxy-3-(3-methyl-benzyl)-1H-indazole-5-carboxylic acid methyl-(4-morpholin-4-yl-phenyl)-amide, Heat shock protein HSP 90-alpha | | 著者 | Schuetz, D.A, Richter, L, Amaral, M, Grandits, M, Musil, D, Graedler, U, Frech, M, Ecker, G.F. | | 登録日 | 2017-07-03 | | 公開日 | 2018-05-23 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (1.62 Å) | | 主引用文献 | Ligand Desolvation Steers On-Rate and Impacts Drug Residence Time of Heat Shock Protein 90 (Hsp90) Inhibitors.
J. Med. Chem., 61, 2018
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4K8A
 | | Fragment-based discovery of Focal Adhesion Kinase Inhibitors | | 分子名称: | 3-bromo-5-(2H-tetrazol-5-yl)pyridine, Focal adhesion kinase 1 | | 著者 | Graedler, U, Bomke, J, Musil, D, Dresing, V, Lehmann, M, Hoelzemann, G, Esdar, C, Krier, M, Heinrich, T. | | 登録日 | 2013-04-18 | | 公開日 | 2013-09-11 | | 最終更新日 | 2024-10-30 | | 実験手法 | X-RAY DIFFRACTION (2.91 Å) | | 主引用文献 | Fragment-based discovery of focal adhesion kinase inhibitors.
Bioorg.Med.Chem.Lett., 23, 2013
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4BAM
 | | Thrombin in complex with inhibitor | | 分子名称: | (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2R)-2-cyclohexyl-2-[[2-(dimethylamino)-2-oxidanylidene-ethyl]amino]ethanoyl]azetidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, HIRUDIN VARIANT-1, ... | | 著者 | Xue, Y, Musil, D. | | 登録日 | 2012-09-14 | | 公開日 | 2013-01-16 | | 最終更新日 | 2020-07-29 | | 実験手法 | X-RAY DIFFRACTION (1.88 Å) | | 主引用文献 | Identification of Structure-Kinetic and Structure-Thermodynamic Relationships for Thrombin Inhibitors.
Biochemistry, 52, 2013
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4BAH
 | | Thrombin in complex with inhibitor | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, HIRUDIN VARIANT-1, SODIUM ION, ... | | 著者 | Xue, Y, Musil, D. | | 登録日 | 2012-09-14 | | 公開日 | 2013-01-16 | | 最終更新日 | 2020-07-29 | | 実験手法 | X-RAY DIFFRACTION (1.94 Å) | | 主引用文献 | Identification of Structure-Kinetic and Structure-Thermodynamic Relationships for Thrombin Inhibitors.
Biochemistry, 52, 2013
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4BAQ
 | | Thrombin in complex with inhibitor | | 分子名称: | (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2R)-2-cyclohexyl-2-[[2-(ethylamino)-2-oxidanylidene-ethyl]amino]ethanoyl]azetidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, HIRUDIN VARIANT-1, ... | | 著者 | Xue, Y, Musil, D. | | 登録日 | 2012-09-14 | | 公開日 | 2013-01-16 | | 最終更新日 | 2020-07-29 | | 実験手法 | X-RAY DIFFRACTION (1.89 Å) | | 主引用文献 | Identification of Structure-Kinetic and Structure-Thermodynamic Relationships for Thrombin Inhibitors.
Biochemistry, 52, 2013
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4BAK
 | | Thrombin in complex with inhibitor | | 分子名称: | (2S)-N-(4-CARBAMIMIDOYLBENZYL)-1-[(2R)-2-CYCLOHEXYL-2-{[2-OXO-2-(PROPYLAMINO)ETHYL]AMINO}ACETYL]AZETIDINE-2-CARBOXAMIDE, 2-acetamido-2-deoxy-beta-D-glucopyranose, HIRUDIN VARIANT-1, ... | | 著者 | Xue, Y, Musil, D. | | 登録日 | 2012-09-14 | | 公開日 | 2013-01-16 | | 最終更新日 | 2024-10-23 | | 実験手法 | X-RAY DIFFRACTION (1.94 Å) | | 主引用文献 | Identification of Structure-Kinetic and Structure-Thermodynamic Relationships for Thrombin Inhibitors.
Biochemistry, 52, 2013
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4BAO
 | | Thrombin in complex with inhibitor | | 分子名称: | (2S)-1-[(2R)-2-[(2-azanyl-2-oxidanylidene-ethyl)amino]-2-cyclohexyl-ethanoyl]-N-[(4-carbamimidoylphenyl)methyl]azetidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, HIRUDIN VARIANT-2, ... | | 著者 | Xue, Y, Musil, D. | | 登録日 | 2012-09-14 | | 公開日 | 2013-01-16 | | 最終更新日 | 2020-07-29 | | 実験手法 | X-RAY DIFFRACTION (1.87 Å) | | 主引用文献 | Identification of Structure-Kinetic and Structure-Thermodynamic Relationships for Thrombin Inhibitors.
Biochemistry, 52, 2013
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4BAN
 | | Thrombin in complex with inhibitor | | 分子名称: | (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2R)-2-cyclohexyl-2-[[2-(methylamino)-2-oxidanylidene-ethyl]amino]ethanoyl]azetidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, HIRUDIN VARIANT-2, ... | | 著者 | Xue, Y, Musil, D. | | 登録日 | 2012-09-14 | | 公開日 | 2013-01-16 | | 最終更新日 | 2024-10-23 | | 実験手法 | X-RAY DIFFRACTION (1.87 Å) | | 主引用文献 | Identification of Structure-Kinetic and Structure-Thermodynamic Relationships for Thrombin Inhibitors.
Biochemistry, 52, 2013
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1K21
 | | HUMAN THROMBIN-INHIBITOR COMPLEX | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Hirudin variant-2, Prothrombin, ... | | 著者 | Stubbs, M.T, Musil, D. | | 登録日 | 2001-09-26 | | 公開日 | 2002-05-08 | | 最終更新日 | 2020-07-29 | | 実験手法 | X-RAY DIFFRACTION (1.86 Å) | | 主引用文献 | Factorising ligand affinity: a combined thermodynamic and crystallographic study of trypsin and thrombin inhibition.
J.Mol.Biol., 313, 2001
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1K22
 | | HUMAN THROMBIN-INHIBITOR COMPLEX | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Hirudin variant-2, Prothrombin, ... | | 著者 | Stubbs, M.T, Musil, D. | | 登録日 | 2001-09-26 | | 公開日 | 2002-05-08 | | 最終更新日 | 2020-07-29 | | 実験手法 | X-RAY DIFFRACTION (1.93 Å) | | 主引用文献 | Factorising ligand affinity: a combined thermodynamic and crystallographic study of trypsin and thrombin inhibition.
J.Mol.Biol., 313, 2001
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