2RG6
 
 | | Phenylalanine pyrrolotriazine p38 alpha map kinase inhibitor compound 11J | | 分子名称: | 4-{[5-(methoxycarbamoyl)-2-methylphenyl]amino}-5-methyl-N-[(1S)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide, Mitogen-activated protein kinase 14 | | 著者 | Sack, J.S. | | 登録日 | 2007-10-02 | | 公開日 | 2008-01-15 | | 最終更新日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (1.72 Å) | | 主引用文献 | Design, Synthesis, and Anti-inflammatory Properties of Orally Active 4-(Phenylamino)-pyrrolo[2,1-f][1,2,4]triazine p38alpha Mitogen-Activated Protein Kinase Inhibitors
J.Med.Chem., 51, 2008
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2W06
 | | Structure of CDK2 in complex with an imidazolyl pyrimidine, compound 5c | | 分子名称: | 4-{[4-(1-CYCLOPROPYL-2-METHYL-1H-IMIDAZOL-5-YL)PYRIMIDIN-2-YL]AMINO}-N-METHYLBENZENESULFONAMIDE, CELL DIVISION PROTEIN KINASE 2 | | 著者 | Anderson, M, Andrews, D.M, Barker, A.J, Brassington, C.A, Byth, K.F, Culshaw, J.D, Finlay, M.R.V, Fisher, E, Mcmiken, H.H.J, Green, C.P, Heaton, D.W, Nash, I.A, Newcombe, N.J, Oakes, S.E, Roberts, A, Stanway, J.J, Thomas, A.P, Tucker, J.A, Weir, H.M. | | 登録日 | 2008-08-08 | | 公開日 | 2008-09-23 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (2.04 Å) | | 主引用文献 | Imidazoles: Sar and Development of a Potent Class of Cyclin-Dependent Kinase Inhibitors
Bioorg.Med.Chem.Lett., 18, 2008
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6WO2
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4PX6
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7QG1
 | | IRAK4 in complex with inhibitor | | 分子名称: | Interleukin-1 receptor-associated kinase 4, methyl 4-[4-[[6-(cyanomethyl)-2-[(1-methylpyrazol-4-yl)amino]-5-oxidanylidene-pyrido[4,3-d]pyrimidin-4-yl]amino]cyclohexyl]piperazine-1-carboxylate | | 著者 | Xue, Y, Aagaard, A, Robb, G.R, Degorce, S.L. | | 登録日 | 2021-12-07 | | 公開日 | 2022-05-04 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (2.07 Å) | | 主引用文献 | Identification and optimisation of a pyrimidopyridone series of IRAK4 inhibitors.
Bioorg.Med.Chem., 63, 2022
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7QG3
 | | IRAK4 in complex with inhibitor | | 分子名称: | 6-[(2~{S})-2-fluoranylpropyl]-4-[(1-methylcyclopropyl)amino]-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrido[4,3-d]pyrimidin-5-one, Interleukin-1 receptor-associated kinase 4 | | 著者 | Xue, Y, Aagaard, A, Robb, G.R, Degorce, S.L. | | 登録日 | 2021-12-07 | | 公開日 | 2022-05-04 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (2.11 Å) | | 主引用文献 | Identification and optimisation of a pyrimidopyridone series of IRAK4 inhibitors.
Bioorg.Med.Chem., 63, 2022
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1TVE
 | | Homoserine Dehydrogenase in complex with 4-(4-hydroxy-3-isopropylphenylthio)-2-isopropylphenol | | 分子名称: | 4-(4-HYDROXY-3-ISOPROPYLPHENYLTHIO)-2-ISOPROPYLPHENOL, Homoserine dehydrogenase | | 著者 | Ejim, L, Mirza, I.A, Capone, C, Nazi, I, Jenkins, S, Chee, G.L, Berghuis, A.M, Wright, G.D. | | 登録日 | 2004-06-29 | | 公開日 | 2004-07-13 | | 最終更新日 | 2023-08-23 | | 実験手法 | X-RAY DIFFRACTION (3 Å) | | 主引用文献 | New phenolic inhibitors of yeast homoserine dehydrogenase
Bioorg.Med.Chem., 12, 2004
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3WNR
 | | Multiple binding modes of benzyl isothiocyanate inhibitor complexed with Macrophage Migration Inhibitory Factor | | 分子名称: | CHLORIDE ION, GLYCEROL, Macrophage migration inhibitory factor, ... | | 著者 | Spencer, E.S, Dale, E.J, Gommans, A.L, Rutledge, M.T, Gamble, A.B, Smith, R.A.J, Wilbanks, S.M, Hampton, M.B, Tyndall, J.D.A. | | 登録日 | 2013-12-16 | | 公開日 | 2014-03-05 | | 最終更新日 | 2023-11-08 | | 実験手法 | X-RAY DIFFRACTION (2.008 Å) | | 主引用文献 | Multiple binding modes of isothiocyanates that inhibit macrophage migration inhibitory factor
Eur.J.Med.Chem., 93, 2015
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2W05
 | | Structure of CDK2 in complex with an imidazolyl pyrimidine, compound 5b | | 分子名称: | CELL DIVISION PROTEIN KINASE 2, N-(2-METHOXYETHYL)-4-({4-[2-METHYL-1-(1-METHYLETHYL)-1H-IMIDAZOL-5-YL]PYRIMIDIN-2-YL}AMINO)BENZENESULFONAMIDE | | 著者 | Anderson, M, Andrews, D.M, Barker, A.J, Brassington, C.A, Breed, J, Byth, K.F, Culshaw, J.D, Finlay, M.R, Fisher, E, Green, C.P, Heaton, D.W, Nash, I.A, Newcombe, N.J, Oakes, S.E, Pauptit, R.A, Roberts, A, Stanway, J.J, Thomas, A.P, Tucker, J.A, Weir, H.M. | | 登録日 | 2008-08-08 | | 公開日 | 2008-10-14 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Imidazoles: Sar and Development of a Potent Class of Cyclin-Dependent Kinase Inhibitors.
Bioorg.Med.Chem.Lett., 18, 2008
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7LAE
 | | CRYSTAL STRUCTURE OF MYELOPEROXIDASE SUBFORM C (MPO) COMPLEX WITH Compound-4 | | 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, 7-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1H-[1,2,3]triazolo[4,5-b]pyridin-5-amine, ... | | 著者 | Khan, J.A. | | 登録日 | 2021-01-06 | | 公開日 | 2021-04-21 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.97 Å) | | 主引用文献 | Small molecule and macrocyclic pyrazole derived inhibitors of myeloperoxidase (MPO).
Bioorg.Med.Chem.Lett., 42, 2021
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3WNT
 | | Multiple binding modes of benzyl isothiocyanate inhibitor complexed with Macrophage Migration Inhibitory Factor | | 分子名称: | ISOPROPYL ALCOHOL, Macrophage migration inhibitory factor, N-benzylthioformamide, ... | | 著者 | Spencer, E.S, Dale, E.J, Gommans, A.L, Rutledge, M.T, Gamble, A.B, Smith, R.A.J, Wilbanks, S.M, Hampton, M.B, Tyndall, J.D.A. | | 登録日 | 2013-12-16 | | 公開日 | 2014-03-05 | | 最終更新日 | 2015-04-01 | | 実験手法 | X-RAY DIFFRACTION (2.074 Å) | | 主引用文献 | Multiple binding modes of isothiocyanates that inhibit macrophage migration inhibitory factor
Eur.J.Med.Chem., 93, 2015
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7LAG
 | | CRYSTAL STRUCTURE OF MYELOPEROXIDASE SUBFORM C (MPO) COMPLEX WITH Compound-14 AKA 7-({1-[(3-phenoxyphenyl)methyl]-1H-pyrazol-4-yl}methyl)-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine | | 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, 7-({1-[(3-phenoxyphenyl)methyl]-1H-pyrazol-4-yl}methyl)-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine, ... | | 著者 | Khan, J.A. | | 登録日 | 2021-01-06 | | 公開日 | 2021-04-21 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.85 Å) | | 主引用文献 | Small molecule and macrocyclic pyrazole derived inhibitors of myeloperoxidase (MPO).
Bioorg.Med.Chem.Lett., 42, 2021
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7LAN
 | | CRYSTAL STRUCTURE OF MYELOPEROXIDASE SUBFORM C (MPO) COMPLEX WITH COMPOUND-30 AKA 7-[(3~{S},4~{R},6~{R})-4-benzyl-2-oxa-7,13,14-triazatetracyclo[14.3.1.1^{3,6}.1^{11,14}]docosa-1(19),11(21),12,16(20),17-pentaen-10-yl]-3~{H}-triazolo[4,5-b]pyridin-5-amine | | 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, 7-[(3R,4S,6S,10R)-4-benzyl-2-oxa-7,13,14-triazatetracyclo[14.3.1.1~3,6~.1~11,14~]docosa-1(20),11(21),12,16,18-pentaen-10-yl]-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine, ... | | 著者 | Khan, J.A. | | 登録日 | 2021-01-06 | | 公開日 | 2021-04-21 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.28 Å) | | 主引用文献 | Small molecule and macrocyclic pyrazole derived inhibitors of myeloperoxidase (MPO).
Bioorg.Med.Chem.Lett., 42, 2021
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7LAL
 | | CRYSTAL STRUCTURE OF MYELOPEROXIDASE SUBFORM C (MPO) COMPLEX WITH COMPOUND-18 AKA 7-(3-(2,3-DIHYDRO-1H-INDEN-1-YLAMINO)-1-PHENYLPROPYL)-1H-[1,2,3]TRIAZOLO[4,5-B]PYRIDIN-5-AMINE | | 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, 7-[(1R)-3-{[(1R)-2,3-dihydro-1H-inden-1-yl]amino}-1-phenylpropyl]-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine, ... | | 著者 | Khan, J.A. | | 登録日 | 2021-01-06 | | 公開日 | 2021-04-21 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.75 Å) | | 主引用文献 | Small molecule and macrocyclic pyrazole derived inhibitors of myeloperoxidase (MPO).
Bioorg.Med.Chem.Lett., 42, 2021
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3WNS
 | | Allyl isothiocyanate inhibitor complexed with Macrophage Migration Inhibitory Factor | | 分子名称: | CHLORIDE ION, GLYCEROL, ISOPROPYL ALCOHOL, ... | | 著者 | Spencer, E.S, Dale, E.J, Gommans, A.L, Rutledge, M.T, Gamble, A.B, Smith, R.A.J, Wilbanks, S.M, Hampton, M.B, Tyndall, J.D.A. | | 登録日 | 2013-12-16 | | 公開日 | 2014-03-05 | | 最終更新日 | 2023-11-08 | | 実験手法 | X-RAY DIFFRACTION (1.658 Å) | | 主引用文献 | Multiple binding modes of isothiocyanates that inhibit macrophage migration inhibitory factor
Eur.J.Med.Chem., 93, 2015
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2VV9
 | | CDK2 in complex with an imidazole piperazine | | 分子名称: | 2-{4-[4-({4-[2-methyl-1-(1-methylethyl)-1H-imidazol-5-yl]pyrimidin-2-yl}amino)phenyl]piperazin-1-yl}-2-oxoethanol, CELL DIVISION PROTEIN KINASE 2 | | 著者 | Acton, D.G, Anderson, M, Andrews, D.M, Barker, A.J, Brassington, C.A, Finlay, M.R, Fisher, E, Gerhardt, S, Graham, M.A, Green, C.P, Heaton, D.W, Loddick, S.A, Morgentin, R, Read, J, Roberts, A, Stanway, J, Tucker, J.A, Weir, H.M. | | 登録日 | 2008-06-04 | | 公開日 | 2008-08-05 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Imidazole Piperazines: Sar and Development of a Potent Class of Cyclin-Dependent Kinase Inhibitors with a Novel Binding Mode.
Bioorg.Med.Chem.Lett., 18, 2008
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3DS6
 | | P38 complex with a phthalazine inhibitor | | 分子名称: | Mitogen-activated protein kinase 14, N-cyclopropyl-4-methyl-3-[1-(2-methylphenyl)phthalazin-6-yl]benzamide | | 著者 | Herberich, B, Syed, R, Li, V, Grosfeld, D. | | 登録日 | 2008-07-11 | | 公開日 | 2008-10-07 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (2.9 Å) | | 主引用文献 | Discovery of highly selective and potent p38 inhibitors based on a phthalazine scaffold.
J.Med.Chem., 51, 2008
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2W17
 | | CDK2 in complex with the imidazole pyrimidine amide, compound (S)-8b | | 分子名称: | ACETATE ION, CELL DIVISION PROTEIN KINASE 2, N-(4-{[(3S)-3-(dimethylamino)pyrrolidin-1-yl]carbonyl}phenyl)-5-fluoro-4-[2-methyl-1-(1-methylethyl)-1H-imidazol-5-yl]pyrimidin-2-amine | | 著者 | Jones, C.D, Andrews, D.M, Barker, A.J, Blades, K, Daunt, P, East, S, Geh, C, Graham, M.A, Johnson, K.M, Loddick, S.A, McFarland, H.M, McGregor, A, Moss, L, Rudge, D.A, Simpson, P.B, Swain, M.L, Tam, K.Y, Tucker, J.A, Walker, M, Brassington, C, Haye, H, McCall, E. | | 登録日 | 2008-10-15 | | 公開日 | 2008-11-04 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (2.15 Å) | | 主引用文献 | The Discovery of Azd5597, a Potent Imidazole Pyrimidine Amide Cdk Inhibitor Suitable for Intravenous Dosing.
Bioorg.Med.Chem.Lett., 18, 2008
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1LEV
 | | PORCINE KIDNEY FRUCTOSE-1,6-BISPHOSPHATASE COMPLEXED WITH AN AMP-SITE INHIBITOR | | 分子名称: | 3-(2-CARBOXY-ETHYL)-4,6-DICHLORO-1H-INDOLE-2-CARBOXYLIC ACID, 6-O-phosphono-beta-D-fructofuranose, Fructose-1,6-bisphosphatase, ... | | 著者 | Wright, S.W, Carlo, A.A, Danley, D.E, Hageman, D.L, Karam, G.A, Mansour, M.N, McClure, L.D, Pandit, J, Schulte, G.K, Treadway, J.L, Wang, I.-K, Bauer, P.H. | | 登録日 | 2002-04-10 | | 公開日 | 2002-10-16 | | 最終更新日 | 2023-08-16 | | 実験手法 | X-RAY DIFFRACTION (2.15 Å) | | 主引用文献 | 3-(2-carboxyethyl)-4,6-dichloro-1H-indole-2-carboxylic acid: an allosteric inhibitor of fructose-1,6-bisphosphatase at the AMP site.
Bioorg.Med.Chem.Lett., 13, 2003
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4RFZ
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8HB9
 | | Crystal Structure of Human IDH1 R132H Mutant in Complex with NADPH and Compound IHMT-IDH1-053 | | 分子名称: | DI(HYDROXYETHYL)ETHER, GLYCEROL, Isocitrate dehydrogenase [NADP] cytoplasmic, ... | | 著者 | Guo, G, Wang, B, Liu, J, Liu, Q. | | 登録日 | 2022-10-27 | | 公開日 | 2023-05-24 | | 最終更新日 | 2024-02-07 | | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | | 主引用文献 | Structure-based discovery of IHMT-IDH1-053 as a potent irreversible IDH1 mutant selective inhibitor.
Eur.J.Med.Chem., 256, 2023
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3GFE
 | | Crystal Structure of p38a Mitogen-Activated Protein Kinase in Complex with a Pyrazolopyridinone Inhibitor | | 分子名称: | Mitogen-activated protein kinase 14, N-cyclopropyl-3-{[1-(2,4-difluorophenyl)-7-methyl-6-oxo-6,7-dihydro-1H-pyrazolo[3,4-b]pyridin-4-yl]amino}-4-methylbenzamide | | 著者 | Mohr, C, Jordan, S. | | 登録日 | 2009-02-26 | | 公開日 | 2009-07-14 | | 最終更新日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Part 1: Structure-Activity Relationship (SAR) investigations of fused pyrazoles as potent, selective and orally available inhibitors of p38alpha mitogen-activated protein kinase.
Bioorg.Med.Chem.Lett., 19, 2009
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4RFY
 | | Crystal structure of BTK kinase domain complexed with 6-(dimethylamino)-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridyl]amino]-6-oxo-3-pyridyl]phenyl]-3,4-dihydroisoquinolin-1-one | | 分子名称: | 6-(dimethylamino)-2-[2-(hydroxymethyl)-3-(1-methyl-5-{[5-(morpholin-4-ylcarbonyl)pyridin-2-yl]amino}-6-oxo-1,6-dihydropyridin-3-yl)phenyl]-3,4-dihydroisoquinolin-1(2H)-one, DIMETHYL SULFOXIDE, Tyrosine-protein kinase BTK | | 著者 | Kuglstatter, A, Wong, A. | | 登録日 | 2014-09-29 | | 公開日 | 2014-12-24 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Finding the perfect spot for fluorine: Improving potency up to 40-fold during a rational fluorine scan of a Bruton's Tyrosine Kinase (BTK) inhibitor scaffold.
Bioorg.Med.Chem.Lett., 25, 2015
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4RX5
 | | Bruton's tyrosine kinase (BTK) with pyridazinone compound 23 | | 分子名称: | 2-(2-METHOXYETHOXY)ETHANOL, GLYCEROL, N-(6-fluoro-2-methyl-3-{5-[(5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1,6-dihydropyridazin-3-yl}phenyl)-1-benzothiophene-2-carboxamide, ... | | 著者 | Eigenbrot, C, Yu, C. | | 登録日 | 2014-12-08 | | 公開日 | 2015-12-02 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (1.356 Å) | | 主引用文献 | Discovery of highly potent and selective Bruton's tyrosine kinase inhibitors: Pyridazinone analogs with improved metabolic stability.
Bioorg.Med.Chem.Lett., 26, 2016
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3DT1
 | | P38 Complexed with a quinazoline inhibitor | | 分子名称: | Mitogen-activated protein kinase 14, N-cyclopropyl-4-methyl-3-{2-[(2-morpholin-4-ylethyl)amino]quinazolin-6-yl}benzamide | | 著者 | Herberich, B, Syed, R, Li, V, Tasker, A.S. | | 登録日 | 2008-07-14 | | 公開日 | 2008-10-14 | | 最終更新日 | 2024-02-21 | | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | | 主引用文献 | Discovery of highly selective and potent p38 inhibitors based on a phthalazine scaffold.
J.Med.Chem., 51, 2008
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