3NW2
 
 | | Novel nanomolar Imidazopyridines as selective Nitric Oxide Synthase (iNOS) inhibitors: SAR and structural insights | | 分子名称: | 2-[2-(4-methoxypyridin-2-yl)ethyl]-3H-imidazo[4,5-b]pyridine, 5,6,7,8-TETRAHYDROBIOPTERIN, Nitric oxide synthase, ... | | 著者 | Graedler, U, Fuchss, T, Ulrich, W.R, Boer, R, Strub, A, Hesslinger, C, Anezo, C, Diederichs, K, Zaliani, A. | | 登録日 | 2010-07-09 | | 公開日 | 2011-06-22 | | 最終更新日 | 2023-11-01 | | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | | 主引用文献 | Novel nanomolar imidazo[4,5-b]pyridines as selective nitric oxide synthase (iNOS) inhibitors: SAR and structural insights
Bioorg.Med.Chem.Lett., 21, 2011
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6QJ7
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7ZDN
 | | Human Cyclophilin D in complex with fragment | | 分子名称: | (1~{R},9~{R},10~{S})-12-oxa-8-azatricyclo[7.3.1.0^{2,7}]trideca-2(7),3,5-trien-10-ol, Peptidyl-prolyl cis-trans isomerase F, mitochondrial | | 著者 | Silva, D.O, Graedler, U, Bandeiras, T.M. | | 登録日 | 2022-03-29 | | 公開日 | 2023-04-19 | | 最終更新日 | 2024-02-07 | | 実験手法 | X-RAY DIFFRACTION (1.55 Å) | | 主引用文献 | Human Cyclophilin D in complex with fragment
To Be Published
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7PMT
 | | Human Cyclophilin D in complex with N-[(5-ethyl-4-oxo-1,2,3,4,5,6- hexahydro-1,5-benzodiazocin-8-yl)methyl]-7-methyl-2-oxo-1H,2H-pyrazolo[1,5-a]pyrimidine-6-carboxamide | | 分子名称: | DIMETHYL SULFOXIDE, Peptidyl-prolyl cis-trans isomerase F, mitochondrial, ... | | 著者 | Silva, D.O, Graedler, U, Bandeiras, T.M. | | 登録日 | 2021-09-02 | | 公開日 | 2022-09-14 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (0.98 Å) | | 主引用文献 | Human Cyclophilin D in complex with N-[(4-aminophenyl)methyl]-7-methyl-2-oxo-1H,2H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
To Be Published
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7R2L
 | | Human Cyclophilin D in complex with N-(4-aminophenyl)-7-methyl-2-oxo-1H,2H-pyrazolo[1,5-a]pyrimidine-6-carboxamide | | 分子名称: | DIMETHYL SULFOXIDE, N-(4-aminophenyl)-7-methyl-2-oxo-1H,2H-pyrazolo[1,5-a]pyrimidine-6-carboxamide, Peptidyl-prolyl cis-trans isomerase F, ... | | 著者 | Silva, D.O, Graedler, U, Bandeiras, T.M. | | 登録日 | 2022-02-04 | | 公開日 | 2023-02-15 | | 最終更新日 | 2024-02-07 | | 実験手法 | X-RAY DIFFRACTION (1.1 Å) | | 主引用文献 | Human Cyclophilin D in complex with
N-(4-aminophenyl)-7-methyl-2-oxo-1H,2H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
To Be Published
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7R2I
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7R2H
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7R2J
 | | Human Cyclophilin D in complex with N-(4-aminophenyl)-7-methyl-2-oxo-1H,2H-pyrazolo[1,5-a]pyrimidine-6-carboxamide | | 分子名称: | DIMETHYL SULFOXIDE, N-(4-aminophenyl)-7-methyl-2-oxo-1H,2H-pyrazolo[1,5-a]pyrimidine-6-carboxamide, Peptidyl-prolyl cis-trans isomerase F, ... | | 著者 | Silva, D.O, Graedler, U, Bandeiras, T.M. | | 登録日 | 2022-02-04 | | 公開日 | 2023-02-15 | | 最終更新日 | 2024-02-07 | | 実験手法 | X-RAY DIFFRACTION (1.26 Å) | | 主引用文献 | Human Cyclophilin D in complex with
N-(4-aminophenyl)-7-methyl-2-oxo-1H,2H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
To Be Published
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1N2V
 | | Crystal Structure of TGT in complex with 2-Butyl-5,6-dihydro-1H-imidazo[4,5-d]pyridazine-4,7-dione | | 分子名称: | 2-BUTYL-5,6-DIHYDRO-1H-IMIDAZO[4,5-D]PYRIDAZINE-4,7-DIONE, Queuine tRNA-ribosyltransferase, ZINC ION | | 著者 | Brenk, R, Naerum, L, Graedler, U, Gerber, H.-D, Garcia, G.A, Reuter, K, Stubbs, M.T, Klebe, G. | | 登録日 | 2002-10-24 | | 公開日 | 2003-04-08 | | 最終更新日 | 2024-02-14 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Virtual screening for submicromolar leads of tRNA-guanine transglycosylase based on a new unexpected binding mode detected by crystal structure analysis
J.Med.Chem., 46, 2003
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7OGI
 | | Human Cyclophilin D in complex with N-(5-ethyl-4-oxo-1,2,3,4,5,6-hexahydro-1,5-benzodiazocin-8-yl)-7methyl-2-oxo-1H,2H-pyrazolo[1,5-a]pyrimidine-6-carboxamide | | 分子名称: | DIMETHYL SULFOXIDE, N-(5-ethyl-4-oxidanylidene-1,2,3,6-tetrahydro-1,5-benzodiazocin-8-yl)-7-methyl-2-oxidanylidene-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide, Peptidyl-prolyl cis-trans isomerase F, ... | | 著者 | Silva, D.O, Graedler, U, Bandeiras, T.M. | | 登録日 | 2021-05-06 | | 公開日 | 2022-06-01 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.01 Å) | | 主引用文献 | Human Cyclophilin D in complex with N-(5-ethyl-4-oxo-1,2,3,4,5,6-hexahydro-1,5-benzodiazocin-8-yl)-7methyl-2-oxo-1H,2H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
To Be Published
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4EFU
 | | Hsp90 Alpha N-terminal Domain in Complex with an Inhibitor 6-Hydroxy-3-(3-methyl-benzyl)-1H-indazole-5-carboxylic acid benzyl-methyl-amide | | 分子名称: | Heat shock protein HSP 90-alpha, N-benzyl-6-hydroxy-N-methyl-3-(3-methylbenzyl)-1H-indazole-5-carboxamide, SULFATE ION | | 著者 | Musil, D, Lehmann, M, Graedler, U, Buchstaller, H.-P. | | 登録日 | 2012-03-30 | | 公開日 | 2012-06-27 | | 最終更新日 | 2024-03-20 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Fragment-based discovery of hydroxy-indazole-carboxamides as novel small molecule inhibitors of Hsp90
Bioorg.Med.Chem.Lett., 22, 2012
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4EEH
 | | Hsp90 Alpha N-terminal Domain in Complex with an Inhibitor 3-(4-Hydroxy-phenyl)-1H-indazol-6-ol | | 分子名称: | 3-(4-hydroxyphenyl)-1H-indazol-6-ol, Heat shock protein HSP 90-alpha, SULFATE ION | | 著者 | Musil, D, Lehmann, M, Graedler, U, Buchstaller, H.-P. | | 登録日 | 2012-03-28 | | 公開日 | 2012-06-27 | | 最終更新日 | 2024-03-20 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | Fragment-based discovery of hydroxy-indazole-carboxamides as novel small molecule inhibitors of Hsp90
Bioorg.Med.Chem.Lett., 22, 2012
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4EFT
 | | Hsp90 Alpha N-terminal Domain in Complex with an Inhibitor 3-Cyclohexyl-2-(6-hydroxy-1H-indazol-3-yl)-propionitrile | | 分子名称: | (2R)-3-cyclohexyl-2-(6-hydroxy-1H-indazol-3-yl)propanenitrile, Heat shock protein HSP 90-alpha | | 著者 | Musil, D, Lehmann, M, Graedler, U, Buchstaller, H.-P. | | 登録日 | 2012-03-30 | | 公開日 | 2012-06-27 | | 最終更新日 | 2024-03-20 | | 実験手法 | X-RAY DIFFRACTION (2.12 Å) | | 主引用文献 | Fragment-based discovery of hydroxy-indazole-carboxamides as novel small molecule inhibitors of Hsp90
Bioorg.Med.Chem.Lett., 22, 2012
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3LW0
 | | IGF-1RK in complex with ligand MSC1609119A-1 | | 分子名称: | 3-cyano-N-{1-[4-(5-cyano-1H-indol-3-yl)butyl]piperidin-4-yl}-1H-indole-7-carboxamide, GLYCEROL, Insulin-like growth factor 1 receptor | | 著者 | Graedler, U, Heinrich, T, Boettcher, H, Blaukat, A, Shutes, A, Askew, B. | | 登録日 | 2010-02-23 | | 公開日 | 2010-09-29 | | 最終更新日 | 2023-11-01 | | 実験手法 | X-RAY DIFFRACTION (1.79 Å) | | 主引用文献 | Allosteric IGF-1R Inhibitors.
Acs Med.Chem.Lett., 1, 2010
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1F3E
 | | A NEW TARGET FOR SHIGELLOSIS: RATIONAL DESIGN AND CRYSTALLOGRAPHIC STUDIES OF INHIBITORS OF TRNA-GUANINE TRANSGLYCOSYLASE | | 分子名称: | 3,5-DIAMINOPHTHALHYDRAZIDE, QUEUINE TRNA-RIBOSYLTRANSFERASE, ZINC ION | | 著者 | Graedler, U, Gerber, H.-D, Goodenough-Lashua, D.M, Garcia, G.A.G, Ficner, R, Reuter, K, Stubbs, M.T, Klebe, G. | | 登録日 | 2000-06-02 | | 公開日 | 2000-06-15 | | 最終更新日 | 2024-02-07 | | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | | 主引用文献 | A new target for shigellosis: rational design and crystallographic studies of inhibitors of tRNA-guanine transglycosylase.
J.Mol.Biol., 306, 2001
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8AU3
 | | c-MET Y1234E,Y1235E mutant in complex with Tepotinib | | 分子名称: | 3-[1-(3-{5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl}benzyl)-6-oxo-1,6-dihydropyridazin-3-yl]benzonitrile, DI(HYDROXYETHYL)ETHER, Hepatocyte growth factor receptor, ... | | 著者 | Graedler, U, Lammens, A. | | 登録日 | 2022-08-25 | | 公開日 | 2023-09-06 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (2.26 Å) | | 主引用文献 | Biophysical and structural characterization of the impacts of MET phosphorylation on tepotinib binding.
J.Biol.Chem., 299, 2023
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7ZKS
 | | SRPK1 IN COMPLEX WITH INHIBITOR | | 分子名称: | CHLORIDE ION, N-[3-[[[2-(6-chloranyl-5-fluoranyl-1H-benzimidazol-2-yl)pyrimidin-4-yl]amino]methyl]pyridin-2-yl]-N-methyl-methanesulfonamide, SRSF protein kinase 1 | | 著者 | Graedler, U. | | 登録日 | 2022-04-13 | | 公開日 | 2023-02-22 | | 最終更新日 | 2024-02-07 | | 実験手法 | X-RAY DIFFRACTION (2.28 Å) | | 主引用文献 | MSC-1186, a Highly Selective Pan-SRPK Inhibitor Based on an Exceptionally Decorated Benzimidazole-Pyrimidine Core.
J.Med.Chem., 66, 2023
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7ZW8
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7ZY6
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7ZKX
 | | SRPK2 IN COMPLEX WITH INHIBITOR | | 分子名称: | 1,2-ETHANEDIOL, ACETATE ION, N-[3-[[[2-(6-chloranyl-5-fluoranyl-1H-benzimidazol-2-yl)pyrimidin-4-yl]amino]methyl]pyridin-2-yl]-N-methyl-methanesulfonamide, ... | | 著者 | Graedler, U. | | 登録日 | 2022-04-13 | | 公開日 | 2023-02-22 | | 最終更新日 | 2024-02-07 | | 実験手法 | X-RAY DIFFRACTION (2.06 Å) | | 主引用文献 | MSC-1186, a Highly Selective Pan-SRPK Inhibitor Based on an Exceptionally Decorated Benzimidazole-Pyrimidine Core.
J.Med.Chem., 66, 2023
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3RCJ
 | | Rapid preparation of triazolyl substituted NH-heterocyclic kinase inhibitors via one-pot Sonogashira coupling TMS-deprotection CuAAC sequence | | 分子名称: | 3-(1-benzyl-1H-1,2,3-triazol-4-yl)-1H-pyrrolo[2,3-b]pyridine, 3-phosphoinositide-dependent protein kinase 1 | | 著者 | Graedler, U, Dorsch, D, Merkul, E, Klukas, F, Sirrenberg, C, Greiner, H.E, Mueller, T.J.J. | | 登録日 | 2011-03-31 | | 公開日 | 2011-06-15 | | 最終更新日 | 2012-12-05 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Rapid preparation of triazolyl substituted NH-heterocyclic kinase inhibitors via one-pot Sonogashira coupling-TMS-deprotection-CuAAC sequence.
Org.Biomol.Chem., 9, 2011
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4OC6
 | | Structure of Cathepsin D with inhibitor 2-bromo-N-[(2S,3S)-4-{[2-(2,4-dichlorophenyl)ethyl][3-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propanoyl]amino}-3-hydroxy-1-(3-phenoxyphenyl)butan-2-yl]-4,5-dimethoxybenzamide | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-bromo-N-[(2S,3S)-4-{[2-(2,4-dichlorophenyl)ethyl][3-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propanoyl]amino}-3-hydroxy-1-(3-phenoxyphenyl)butan-2-yl]-4,5-dimethoxybenzamide, Cathepsin D heavy chain, ... | | 著者 | Graedler, U, Czodrowski, P, Tsaklakidis, C, Klein, M, Maskos, K, Leuthner, B. | | 登録日 | 2014-01-08 | | 公開日 | 2014-08-13 | | 最終更新日 | 2020-07-29 | | 実験手法 | X-RAY DIFFRACTION (2.64 Å) | | 主引用文献 | Structure-based optimization of non-peptidic Cathepsin D inhibitors.
Bioorg.Med.Chem.Lett., 24, 2014
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4OBZ
 | | Structure of Cathepsin D with inhibitor 2-(3,4-dimethoxyphenyl)-N-[N-(4-methylbenzyl)carbamimidoyl]acetamide | | 分子名称: | 2-(3,4-dimethoxyphenyl)-N-[N-(4-methylbenzyl)carbamimidoyl]acetamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | 著者 | Graedler, U, Czodrowski, P, Tsaklakidis, C, Klein, M, Maskos, K, Leuthner, B. | | 登録日 | 2014-01-08 | | 公開日 | 2014-08-13 | | 最終更新日 | 2020-07-29 | | 実験手法 | X-RAY DIFFRACTION (2.9 Å) | | 主引用文献 | Structure-based optimization of non-peptidic Cathepsin D inhibitors.
Bioorg.Med.Chem.Lett., 24, 2014
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4OD9
 | | Structure of Cathepsin D with inhibitor N-(3,4-dimethoxybenzyl)-Nalpha-{N-[(3,4-dimethoxyphenyl)acetyl]carbamimidoyl}-D-phenylalaninamide | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ACETATE ION, ... | | 著者 | Graedler, U, Czodrowski, P, Tsaklakidis, C, Klein, M, Maskos, K, Leuthner, B. | | 登録日 | 2014-01-10 | | 公開日 | 2014-08-13 | | 最終更新日 | 2020-07-29 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Structure-based optimization of non-peptidic Cathepsin D inhibitors.
Bioorg.Med.Chem.Lett., 24, 2014
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6YLC
 | | Biochemical, Cellular and Structural Characterization of Novel ERK3 Inhibitors | | 分子名称: | 5-fluoranyl-2-[5-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl]benzenecarbonitrile, Mitogen-activated protein kinase 6 | | 著者 | Graedler, U. | | 登録日 | 2020-04-07 | | 公開日 | 2020-09-23 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (2.43 Å) | | 主引用文献 | Biochemical, cellular and structural characterization of novel and selective ERK3 inhibitors.
Bioorg.Med.Chem.Lett., 30, 2020
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