3C02
 
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5TO8
 | | Selectivity switch between FAK and Pyk2: Macrocyclization of FAK inhibitors improves Pyk2 potency | | 分子名称: | 25-(methylsulfonyl)-8-(trifluoromethyl)-5,17,18,21,22,23,24,25-octahydro-12H-7,11-(azeno)-16,13-(metheno)pyrido[3,2-i]pyrrolo[1,2-q][1,3,7,11,17]pentaazacyclohenicosin-20(6H)-one, Protein-tyrosine kinase 2-beta | | 著者 | Newby, Z.E. | | 登録日 | 2016-10-17 | | 公開日 | 2016-12-21 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.9849 Å) | | 主引用文献 | Selectivity switch between FAK and Pyk2: Macrocyclization of FAK inhibitors improves Pyk2 potency.
Bioorg. Med. Chem. Lett., 26, 2016
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5TOB
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6US2
 | | MTH1 in complex with compound 5 | | 分子名称: | 7,8-dihydro-8-oxoguanine triphosphatase, N-[5-(2,3-dimethylphenyl)-1,2,3,4-tetrahydro-1,6-naphthyridin-7-yl]acetamide | | 著者 | Newby, Z.E.R, Lansdon, E.B. | | 登録日 | 2019-10-24 | | 公開日 | 2020-04-01 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (1.80012655 Å) | | 主引用文献 | Discovery of Potent and Selective MTH1 Inhibitors for Oncology: Enabling Rapid Target (In)Validation.
Acs Med.Chem.Lett., 11, 2020
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6US4
 | | MTH1 in complex with compound 32 | | 分子名称: | 5-(2,3-dichlorophenyl)[1,2,4]triazolo[1,5-a]pyridin-2-amine, 7,8-dihydro-8-oxoguanine triphosphatase | | 著者 | Newby, Z.E.R, Lansdon, E.B. | | 登録日 | 2019-10-24 | | 公開日 | 2020-04-01 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (1.95032907 Å) | | 主引用文献 | Discovery of Potent and Selective MTH1 Inhibitors for Oncology: Enabling Rapid Target (In)Validation.
Acs Med.Chem.Lett., 11, 2020
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6US3
 | | MTH1 in complex with compound 4 | | 分子名称: | 7,8-dihydro-8-oxoguanine triphosphatase, N-[5-(2,3-dimethylphenyl)-1,6-naphthyridin-7-yl]acetamide | | 著者 | Newby, Z.E.R, Lansdon, E.B. | | 登録日 | 2019-10-24 | | 公開日 | 2020-04-01 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (1.47028923 Å) | | 主引用文献 | Discovery of Potent and Selective MTH1 Inhibitors for Oncology: Enabling Rapid Target (In)Validation.
Acs Med.Chem.Lett., 11, 2020
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4GEV
 | | E. coli thymidylate synthase Y209W variant in complex with substrate and a cofactor analog | | 分子名称: | 10-PROPARGYL-5,8-DIDEAZAFOLIC ACID, 2'-deoxy-5'-uridylic acid, Thymidylate synthase | | 著者 | Newby, Z, Lee, T.T, Finer-Moore, J, Stroud, R.M. | | 登録日 | 2012-08-02 | | 公開日 | 2012-08-29 | | 最終更新日 | 2017-11-15 | | 実験手法 | X-RAY DIFFRACTION (1.3 Å) | | 主引用文献 | A remote mutation affects the hydride transfer by disrupting concerted protein motions in thymidylate synthase.
J.Am.Chem.Soc., 134, 2012
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3K8N
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6MOA
 | | C-terminal bromodomain of human BRD2 in complex with 4-(2-cyclopropyl-7-(6-methylquinolin-5-yl)-1H-benzo[d]imidazol-5-yl)-3,5-dimethylisoxazole inhibitor | | 分子名称: | 4-(2-cyclopropyl-7-(6-methylquinolin-5-yl)-1H-benzo[d]imidazol-5-yl)-3,5-dimethylisoxazole, Bromodomain-containing protein 2, GLYCEROL | | 著者 | Lansdon, E.B, Newby, Z.E.R. | | 登録日 | 2018-10-04 | | 公開日 | 2019-01-23 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (1.271 Å) | | 主引用文献 | Structure-guided discovery of a novel, potent, and orally bioavailable 3,5-dimethylisoxazole aryl-benzimidazole BET bromodomain inhibitor.
Bioorg. Med. Chem., 27, 2019
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6MO7
 | | N-terminal bromodomain of human BRD2 with N-((4-(3-(N-cyclopentylsulfamoyl)-4-methylphenyl)-3-methylisoxazol-5-yl)methyl)acetamide inhibitor | | 分子名称: | Bromodomain-containing protein 2, N-({4-[3-(cyclopentylsulfamoyl)-4-methylphenyl]-3-methyl-1,2-oxazol-5-yl}methyl)acetamide | | 著者 | Lansdon, E.B, Newby, Z.E.R. | | 登録日 | 2018-10-04 | | 公開日 | 2019-01-23 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | | 主引用文献 | Structure-guided discovery of a novel, potent, and orally bioavailable 3,5-dimethylisoxazole aryl-benzimidazole BET bromodomain inhibitor.
Bioorg. Med. Chem., 27, 2019
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6MO9
 | | N-terminal bromodomain of human BRD2 in complex with N-cyclopentyl-7-(3,5-dimethylisoxazol-4-yl)quinoline-5-sulfonamide inhibitor | | 分子名称: | Bromodomain-containing protein 2, N-cyclopentyl-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-5-sulfonamide | | 著者 | Lansdon, E.B, Newby, Z.E.R. | | 登録日 | 2018-10-04 | | 公開日 | 2019-01-23 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (1.801 Å) | | 主引用文献 | Structure-guided discovery of a novel, potent, and orally bioavailable 3,5-dimethylisoxazole aryl-benzimidazole BET bromodomain inhibitor.
Bioorg. Med. Chem., 27, 2019
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6MO8
 | | N-terminal bromodomain of human BRD2 in complex with 4,4'-(quinoline-5,7-diyl)bis(3,5-dimethylisoxazole) inhibitor | | 分子名称: | 5,7-bis(3,5-dimethyl-1,2-oxazol-4-yl)quinoline, Bromodomain-containing protein 2, SULFATE ION | | 著者 | Lansdon, E.B, Newby, Z.E.R. | | 登録日 | 2018-10-04 | | 公開日 | 2019-01-23 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Structure-guided discovery of a novel, potent, and orally bioavailable 3,5-dimethylisoxazole aryl-benzimidazole BET bromodomain inhibitor.
Bioorg. Med. Chem., 27, 2019
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