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PDB: 58 件
6QJ7
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Difluorophenyl diacylhydrazides: Potent inhibitors of Serum- and Glucocorticoid-inducible Kinase 1 (SGK1)
分子名称: cAMP-dependent protein kinase catalytic subunit alpha, cAMP-dependent protein kinase inhibitor alpha, ~{N}'-[(2~{S})-2-[3,5-bis(fluoranyl)phenyl]-2-oxidanyl-ethanoyl]-2-ethyl-3-methyl-4-oxidanyl-benzohydrazide
著者Graedler, U.
登録日2019-01-23
公開日2020-02-12
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.69 Å)
主引用文献Difluorophenyl diacylhydrazides: Potent inhibitors of Serum- and Glucocorticoid-inducible Kinase 1 (SGK1)
To Be Published
3NW2
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BU of 3nw2 by Molmil
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2024-10-30
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
8AU3
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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
7ZKX
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BU of 7zkx by Molmil
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
7ZKS
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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
7ZW8
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BU of 7zw8 by Molmil
Identification of M4205 a highly selective inhibitor of cKIT mutations for unresectable metastatic or recurrent GIST
分子名称: Mast/stem cell growth factor receptor Kit, ~{N}-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-6-[7-(3-pyrrolidin-1-ylpropoxy)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-amine
著者Graedler, U, Lammens, A.
登録日2022-05-19
公開日2023-02-22
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (2.119 Å)
主引用文献Identification of M4205─A Highly Selective Inhibitor of KIT Mutations for Treatment of Unresectable Metastatic or Recurrent Gastrointestinal Stromal Tumors.
J.Med.Chem., 66, 2023
7ZY6
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Identification of M4205 a highly selective inhibitor of cKIT mutations for unresectable metastatic or recurrent GIST
分子名称: 5-imidazo[1,2-a]pyridin-3-yl-~{N}-[(1~{R})-1-(6-pyrrolidin-1-ylpyridin-3-yl)ethyl]pyridin-3-amine, HUMAN PROTO-ONCOGENE C-KIT
著者Graedler, U, Lammens, A.
登録日2022-05-24
公開日2023-02-22
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (3.09 Å)
主引用文献Identification of M4205─A Highly Selective Inhibitor of KIT Mutations for Treatment of Unresectable Metastatic or Recurrent Gastrointestinal Stromal Tumors.
J.Med.Chem., 66, 2023
3RCJ
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BU of 3rcj by Molmil
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
1F3E
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BU of 1f3e by Molmil
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
3LW0
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BU of 3lw0 by Molmil
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
6YLC
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BU of 6ylc by Molmil
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
6YKY
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Biochemical, Cellular and Structural Characterization of Novel ERK3 Inhibitors
分子名称: 3-(4-methoxyphenyl)-~{N}-[(3~{R})-1-pyridin-4-ylpyrrolidin-3-yl]-[1,2,3]triazolo[4,5-d]pyrimidin-5-amine, Mitogen-activated protein kinase 6
著者Graedler, U.
登録日2020-04-06
公開日2020-09-23
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2.52 Å)
主引用文献Biochemical, cellular and structural characterization of novel and selective ERK3 inhibitors.
Bioorg.Med.Chem.Lett., 30, 2020
6YLL
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Biochemical, Cellular and Structural Characterization of Novel ERK3 Inhibitors
分子名称: Mitogen-activated protein kinase 6, ~{N}4-[3-(4-methoxyphenyl)-[1,2,3]triazolo[4,5-d]pyrimidin-5-yl]cyclohexane-1,4-diamine
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 (2.89 Å)
主引用文献Biochemical, cellular and structural characterization of novel and selective ERK3 inhibitors.
Bioorg.Med.Chem.Lett., 30, 2020
4OC6
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BU of 4oc6 by Molmil
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
4OBZ
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BU of 4obz by Molmil
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
4OD9
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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
5LO0
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BU of 5lo0 by Molmil
HSP90 WITH indazole derivative
分子名称: Heat shock protein HSP 90-alpha, [2-azanyl-6-[4,5-bis(fluoranyl)-2-(4-methylpiperazin-1-yl)sulfonyl-phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone
著者Graedler, U, Amaral, M, Schuetz, D.
登録日2016-08-08
公開日2017-11-29
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.3 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
5LNZ
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HSP90 WITH indazole derivative
分子名称: Heat shock protein HSP 90-alpha, ~{N}3-butyl-~{N}3,~{N}5-dimethyl-~{N}5-(4-morpholin-4-ylphenyl)-6-oxidanyl-2~{H}-indazole-3,5-dicarboxamide
著者Graedler, U, Amaral, M, Schuetz, D.
登録日2016-08-08
公開日2017-11-29
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.54 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
5LO1
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HSP90 WITH indazole derivative
分子名称: 1-[2-Amino-4-(1,3-dihydro-isoindole-2-carbonyl)-quinazolin-6-yl]-cyclobutanecarboxylic acid ethylamide, Heat shock protein HSP 90-alpha
著者Graedler, U, Amaral, M, Schuetz, D.
登録日2016-08-08
公開日2017-11-29
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (2.7 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
5LO5
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BU of 5lo5 by Molmil
HSP90 WITH indole derivative
分子名称: 3-[4-[4-(4-cyanophenyl)piperazin-1-yl]butyl]-6-oxidanyl-1~{H}-indole-5-carbonitrile, Heat shock protein HSP 90-alpha
著者Graedler, U, Amaral, M.
登録日2016-08-08
公開日2017-11-29
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.44 Å)
主引用文献Estimation of Drug-Target Residence Times by tau-Random Acceleration Molecular Dynamics Simulations.
J Chem Theory Comput, 14, 2018
8AU5
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c-MET F1200I mutant in complex with Tepotinib
分子名称: 1,2-ETHANEDIOL, 3-[1-(3-{5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl}benzyl)-6-oxo-1,6-dihydropyridazin-3-yl]benzonitrile, CHLORIDE ION, ...
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 (2.72 Å)
主引用文献Biophysical and structural characterization of the impacts of MET phosphorylation on tepotinib binding.
J.Biol.Chem., 299, 2023
8AW1
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c-MET Y1235D 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, Hepatocyte growth factor receptor
著者Graedler, U, Lammens, A.
登録日2022-08-29
公開日2023-09-06
最終更新日2024-03-20
実験手法X-RAY DIFFRACTION (2.14 Å)
主引用文献Biophysical and structural characterization of the impacts of MET phosphorylation on tepotinib binding.
J.Biol.Chem., 299, 2023
4K8A
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BU of 4k8a by Molmil
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
5LO6
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HSP90 WITH indazole derivative
分子名称: 3-(3,3-dimethylbutyl)-~{N}-methyl-~{N}-[4-(1-methylpiperidin-4-yl)phenyl]-6-oxidanyl-2~{H}-indazole-5-carboxamide, Heat shock protein HSP 90-alpha
著者Graedler, U, Amaral, M.
登録日2016-08-08
公開日2017-11-29
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Estimation of Drug-Target Residence Times by tau-Random Acceleration Molecular Dynamics Simulations.
J Chem Theory Comput, 14, 2018
5LNY
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HSP90 WITH indazole derivative
分子名称: 6-Hydroxy-3-(piperidine-1-carbonyl)-1H-indazole-5-carboxylic acid methyl-(4-morpholin-4-yl-phenyl)-amide, Heat shock protein HSP 90-alpha
著者Graedler, U, Amaral, M, Schuetz, D.
登録日2016-08-08
公開日2017-11-29
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.88 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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