8C6P
 
 | | Fragment screening hit I bound to endothiapepsin | | 分子名称: | 4-[(2-azanyl-4-methyl-1,3-thiazol-5-yl)methyl]benzenecarbonitrile, Endothiapepsin, GLYCEROL | | 著者 | Wiese, J.N, Buehrmann, M, Mueller, M.P, Rauh, D. | | 登録日 | 2023-01-12 | | 公開日 | 2023-05-24 | | 実験手法 | X-RAY DIFFRACTION (1.1 Å) | | 主引用文献 | Fragtory: Pharmacophore-Focused Design, Synthesis, and Evaluation of an sp 3 -Enriched Fragment Library.
J.Med.Chem., 66, 2023
|
|
8C6Q
 | | Fragment screening hit II bound to endothiapepsin | | 分子名称: | 3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline, Endothiapepsin, GLYCEROL | | 著者 | Wiese, J.N, Buehrmann, M, Mueller, M.P, Rauh, D. | | 登録日 | 2023-01-12 | | 公開日 | 2023-05-24 | | 実験手法 | X-RAY DIFFRACTION (1.25 Å) | | 主引用文献 | Fragtory: Pharmacophore-Focused Design, Synthesis, and Evaluation of an sp 3 -Enriched Fragment Library.
J.Med.Chem., 66, 2023
|
|
8C71
 | | Pyrrolidine fragment 5b bound to endothiapepsin | | 分子名称: | (3~{R},4~{R})-4-(3,4-dihydro-1~{H}-isoquinolin-2-yl)pyrrolidin-3-ol, Endothiapepsin, GLYCEROL | | 著者 | Wiese, J.N, Buehrmann, M, Mueller, M.P, Rauh, D. | | 登録日 | 2023-01-12 | | 公開日 | 2023-05-24 | | 実験手法 | X-RAY DIFFRACTION (1.1 Å) | | 主引用文献 | Fragtory: Pharmacophore-Focused Design, Synthesis, and Evaluation of an sp 3 -Enriched Fragment Library.
J.Med.Chem., 66, 2023
|
|
8C72
 | | Pyrrolidine fragment 10b bound to endothiapepsin | | 分子名称: | (3~{S},4~{S})-4-(4-pyridin-2-yl-1,2,3-triazol-1-yl)piperidin-3-ol, Endothiapepsin, GLYCEROL | | 著者 | Wiese, J.N, Buehrmann, M, Mueller, M.P, Rauh, D. | | 登録日 | 2023-01-12 | | 公開日 | 2023-05-24 | | 実験手法 | X-RAY DIFFRACTION (1.2 Å) | | 主引用文献 | Fragtory: Pharmacophore-Focused Design, Synthesis, and Evaluation of an sp 3 -Enriched Fragment Library.
J.Med.Chem., 66, 2023
|
|
8C70
 | | Pyrrolidine fragment 1 bound to endothiapepsin | | 分子名称: | (3~{R},4~{R})-4-[4-[(5-bromanylpyridin-3-yl)oxymethyl]-1,2,3-triazol-1-yl]pyrrolidin-3-ol, Endothiapepsin | | 著者 | Wiese, J.N, Buehrmann, M, Mueller, M.P, Rauh, D. | | 登録日 | 2023-01-12 | | 公開日 | 2023-05-24 | | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | | 主引用文献 | Fragtory: Pharmacophore-Focused Design, Synthesis, and Evaluation of an sp 3 -Enriched Fragment Library.
J.Med.Chem., 66, 2023
|
|
8C74
 | | Pyrrolidine fragment 10d bound to endothiapepsin | | 分子名称: | (3~{R},4~{R})-4-[4-[(4-azanylphenoxy)methyl]-1,2,3-triazol-1-yl]pyrrolidin-3-ol, Endothiapepsin, GLYCEROL | | 著者 | Wiese, J.N, Buehrmann, M, Mueller, M.P, Rauh, D. | | 登録日 | 2023-01-12 | | 公開日 | 2023-05-24 | | 実験手法 | X-RAY DIFFRACTION (1.15 Å) | | 主引用文献 | Fragtory: Pharmacophore-Focused Design, Synthesis, and Evaluation of an sp 3 -Enriched Fragment Library.
J.Med.Chem., 66, 2023
|
|
8C6S
 | | Fragment screening hit III bound to endothiapepsin | | 分子名称: | 4-(1,4-diazepan-1-ylsulfonyl)isoquinoline, Endothiapepsin, GLYCEROL | | 著者 | Wiese, J.N, Buehrmann, M, Mueller, M.P, Rauh, D. | | 登録日 | 2023-01-12 | | 公開日 | 2023-05-24 | | 実験手法 | X-RAY DIFFRACTION (1.1 Å) | | 主引用文献 | Fragtory: Pharmacophore-Focused Design, Synthesis, and Evaluation of an sp 3 -Enriched Fragment Library.
J.Med.Chem., 66, 2023
|
|
8C6T
 | | Fragment screening hit IV bound to endothiapepsin | | 分子名称: | 1-[3,5-bis(chloranyl)phenoxy]propan-2-amine, Endothiapepsin, GLYCEROL | | 著者 | Wiese, J.N, Buehrmann, M, Mueller, M.P, Rauh, D. | | 登録日 | 2023-01-12 | | 公開日 | 2023-05-24 | | 実験手法 | X-RAY DIFFRACTION (1.15 Å) | | 主引用文献 | Fragtory: Pharmacophore-Focused Design, Synthesis, and Evaluation of an sp 3 -Enriched Fragment Library.
J.Med.Chem., 66, 2023
|
|
7NH4
 | |
7NH5
 | |
7OK3
 | |
7OK4
 | |
7OVM
 | | Protein kinase MKK7 in complex with cyclobutyl-substituted indazole | | 分子名称: | Dual specificity mitogen-activated protein kinase kinase 7, ~{N}-[(1-cyclobutyl-1,2,3-triazol-4-yl)methyl]-3-(1~{H}-indazol-3-yl)-5-(propanoylamino)benzamide | | 著者 | Buehrmann, M, Wiese, J.N, Mueller, M.P, Rauh, D. | | 登録日 | 2021-06-15 | | 公開日 | 2022-07-20 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (2.9 Å) | | 主引用文献 | Optimization of Covalent MKK7 Inhibitors via Crude Nanomole-Scale Libraries.
J.Med.Chem., 65, 2022
|
|
7OVK
 | | Protein kinase MKK7 in complex with 5-bromo-2-hydroxyphenyl-substituted pyrazolopyrimidine | | 分子名称: | 1-[(3~{R})-3-[4-azanyl-3-[1-(5-bromanyl-2-oxidanyl-phenyl)-1,2,3-triazol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one, Dual specificity mitogen-activated protein kinase kinase 7, GLYCEROL | | 著者 | Kleinboelting, S, Buehrmann, M, Mueller, M.P, Rauh, D. | | 登録日 | 2021-06-15 | | 公開日 | 2022-07-20 | | 最終更新日 | 2024-02-07 | | 実験手法 | X-RAY DIFFRACTION (2.05 Å) | | 主引用文献 | Optimization of Covalent MKK7 Inhibitors via Crude Nanomole-Scale Libraries.
J.Med.Chem., 65, 2022
|
|
7OVN
 | | Protein kinase MKK7 in complex with tolyl-substituted indazole | | 分子名称: | 3-(1~{H}-indazol-3-yl)-~{N}-[[1-(2-methylphenyl)-1,2,3-triazol-4-yl]methyl]-5-(propanoylamino)benzamide, Dual specificity mitogen-activated protein kinase kinase 7 | | 著者 | Buehrmann, M, Wiese, J.N, Mueller, M.P, Rauh, D. | | 登録日 | 2021-06-15 | | 公開日 | 2022-07-20 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (2.9 Å) | | 主引用文献 | Optimization of Covalent MKK7 Inhibitors via Crude Nanomole-Scale Libraries.
J.Med.Chem., 65, 2022
|
|
7OVJ
 | | Protein kinase MKK7 in complex with difluoro-phenethyltriazole-substituted pyrazolopyrimidine | | 分子名称: | 1-[(3~{R})-3-[4-azanyl-3-[1-[2,2-bis(fluoranyl)-2-phenyl-ethyl]-1,2,3-triazol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one, Dual specificity mitogen-activated protein kinase kinase 7 | | 著者 | Wiese, J.N, Buehrmann, M, Mueller, M.P, Rauh, D. | | 登録日 | 2021-06-15 | | 公開日 | 2022-07-20 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (2.35 Å) | | 主引用文献 | Optimization of Covalent MKK7 Inhibitors via Crude Nanomole-Scale Libraries.
J.Med.Chem., 65, 2022
|
|
7OVL
 | | Protein kinase MKK7 in complex with methoxycyclohexyl-substituted indazole | | 分子名称: | 3-(2~{H}-indazol-3-yl)-~{N}-[[1-[(1~{R},2~{R})-2-methoxycyclohexyl]-1,2,3-triazol-4-yl]methyl]-5-(propanoylamino)benzamide, Dual specificity mitogen-activated protein kinase kinase 7 | | 著者 | Buehrmann, M, Wiese, J.N, Mueller, M.P, Rauh, D. | | 登録日 | 2021-06-15 | | 公開日 | 2022-07-20 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (2.9 Å) | | 主引用文献 | Optimization of Covalent MKK7 Inhibitors via Crude Nanomole-Scale Libraries.
J.Med.Chem., 65, 2022
|
|
7OVI
 | | Protein kinase MKK7 in complex with phenethyltriazole-substituted pyrazolopyrimidine | | 分子名称: | 1-[(3~{R})-3-[4-azanyl-3-[1-(2-phenylethyl)-1,2,3-triazol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one, Dual specificity mitogen-activated protein kinase kinase 7 | | 著者 | Kleinboelting, S, Buehrmann, M, Mueller, M.P, Rauh, D. | | 登録日 | 2021-06-15 | | 公開日 | 2022-07-20 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | | 主引用文献 | Optimization of Covalent MKK7 Inhibitors via Crude Nanomole-Scale Libraries.
J.Med.Chem., 65, 2022
|
|
7A6I
 | | Crystal Structure of EGFR-T790M/V948R in Complex with LDC8201 | | 分子名称: | Epidermal growth factor receptor, SULFATE ION, ~{N}-[5-[4-chloranyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-1~{H}-pyrrolo[2,3-b]pyridin-3-yl]-2-methyl-phenyl]propanamide | | 著者 | Niggenaber, J, Mueller, M.P, Rauh, D. | | 登録日 | 2020-08-25 | | 公開日 | 2022-02-23 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | Insight into Targeting Exon20 Insertion Mutations of the Epidermal Growth Factor Receptor with Wild Type-Sparing Inhibitors.
J.Med.Chem., 65, 2022
|
|
7A6K
 | | Crystal Structure of EGFR-T790M/V948R in Complex with TAK-788 | | 分子名称: | Epidermal growth factor receptor, SULFATE ION, propan-2-yl 2-[[4-[2-(dimethylamino)ethyl-methyl-amino]-2-methoxy-5-(propanoylamino)phenyl]amino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate | | 著者 | Niggenaber, J, Mueller, M.P, Rauh, D. | | 登録日 | 2020-08-25 | | 公開日 | 2022-02-23 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Insight into Targeting Exon20 Insertion Mutations of the Epidermal Growth Factor Receptor with Wild Type-Sparing Inhibitors.
J.Med.Chem., 65, 2022
|
|
4I94
 | | Structure of BSK8 in complex with AMP-PNP | | 分子名称: | MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, Probable serine/threonine-protein kinase At5g41260 | | 著者 | Gruetter, C, Rauh, D. | | 登録日 | 2012-12-04 | | 公開日 | 2013-08-14 | | 最終更新日 | 2024-03-20 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Structural Characterization of the RLCK Family Member BSK8: A Pseudokinase with an Unprecedented Architecture
J.Mol.Biol., 425, 2013
|
|
4I92
 | | Structure of the BSK8 kinase domain | | 分子名称: | CHLORIDE ION, Probable serine/threonine-protein kinase At5g41260 | | 著者 | Gruetter, C, Rauh, D. | | 登録日 | 2012-12-04 | | 公開日 | 2013-08-14 | | 最終更新日 | 2024-03-20 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | Structural Characterization of the RLCK Family Member BSK8: A Pseudokinase with an Unprecedented Architecture
J.Mol.Biol., 425, 2013
|
|
4I93
 | |
7AH3
 | | Kinase domain of cSrc in complex with a pyrazolopyrimidine | | 分子名称: | 1,2-ETHANEDIOL, DIMETHYL SULFOXIDE, GLYCEROL, ... | | 著者 | Dello Iacono, L, Kleinboelting, S, Fallacara, A.L, Rauh, D. | | 登録日 | 2020-09-24 | | 公開日 | 2021-10-06 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | | 主引用文献 | Insights into the binding of pyrazolopyrimidines to Src kinase
To Be Published
|
|
7B85
 | | Crystal Structure of EGFR-WT in Complex with TAK-788 | | 分子名称: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Epidermal growth factor receptor, propan-2-yl 2-[[4-[2-(dimethylamino)ethyl-methyl-amino]-2-methoxy-5-(propanoylamino)phenyl]amino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate | | 著者 | Niggenaber, J, Mueller, M.P, Rauh, D. | | 登録日 | 2020-12-12 | | 公開日 | 2022-02-23 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | Insight into Targeting Exon20 Insertion Mutations of the Epidermal Growth Factor Receptor with Wild Type-Sparing Inhibitors.
J.Med.Chem., 65, 2022
|
|
