PDB: 160395 件ウェブページステータス検索Chemie searchBIRD

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4R5B	Human Carbonic Anhydrase II in Complex with a Carbohydrate-Based Sulfamate 分子名称: (6S)-2,6-anhydro-6-{[(3R)-3-(sulfamoyloxy)pyrrolidin-1-yl]sulfonyl}-D-glucitol, Carbonic anhydrase 2, GLYCEROL, ... 著者 Mahon, B.P, McKenna, R. 登録日 2014-08-20 公開日 2014-10-15 最終更新日 2023-09-20 実験手法 X-RAY DIFFRACTION (1.5 Å) 主引用文献 Structural Insights into Carbonic Anhydrase IX Isoform Specificity of Carbohydrate-Based Sulfamates. J.Med.Chem., 57, 2014
4R5X	Structure of the m1 alanylaminopeptidase from malaria complexed with a hydroxamic acid-based inhibitor 分子名称: 3-amino-N-{(1R)-2-(hydroxyamino)-2-oxo-1-[4-(1H-pyrazol-1-yl)phenyl]ethyl}benzamide, DIMETHYL SULFOXIDE, GLYCEROL, ... 著者 Drinkwater, N, Mcgowan, S. 登録日 2014-08-22 公開日 2014-10-29 最終更新日 2024-02-28 実験手法 X-RAY DIFFRACTION (1.85 Å) 主引用文献 Two-Pronged Attack: Dual Inhibition of Plasmodium falciparum M1 and M17 Metalloaminopeptidases by a Novel Series of Hydroxamic Acid-Based Inhibitors. J.Med.Chem., 57, 2014
8K5W	Crystal structure of human proMMP-9 catalytic domain in complex with inhibitor 分子名称: 2-[[5-fluoranyl-7-(methylamino)-1H-indol-2-yl]carbonyl]-N-(2-pyrrol-1-ylethyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide, CALCIUM ION, DIHYDROGENPHOSPHATE ION, ... 著者 Kamitani, M, Mima, M, Nishikawa-Shimono, R. 登録日 2023-07-24 公開日 2023-12-06 実験手法 X-RAY DIFFRACTION (2 Å) 主引用文献 Discovery of novel indole derivatives as potent and selective inhibitors of proMMP-9 activation. Bioorg.Med.Chem.Lett., 97, 2023
1Y8Y	Crystal structure of human CDK2 complexed with a pyrazolo[1,5-a]pyrimidine inhibitor 分子名称: (5-CHLOROPYRAZOLO[1,5-A]PYRIMIDIN-7-YL)-(4-METHANESULFONYLPHENYL)AMINE, Cell division protein kinase 2 著者 Williamson, D.S, Parratt, M.J, Torrance, C.J, Bower, J.F, Moore, J.D, Richardson, C.M, Dokurno, P, Cansfield, A.D, Francis, G.L, Hebdon, R.J, Howes, R, Jackson, P.S, Lockie, A.M, Murray, J.B, Nunns, C.L, Powles, J, Robertson, A, Surgenor, A.E. 登録日 2004-12-14 公開日 2005-02-08 最終更新日 2023-08-23 実験手法 X-RAY DIFFRACTION (1.996 Å) 主引用文献 Structure-guided design of pyrazolo[1,5-a]pyrimidines as inhibitors of human cyclin-dependent kinase 2. Bioorg.Med.Chem.Lett., 15, 2005
1Y91	Crystal structure of human CDK2 complexed with a pyrazolo[1,5-a]pyrimidine inhibitor 分子名称: 4-[5-(TRANS-4-AMINOCYCLOHEXYLAMINO)-3-ISOPROPYLPYRAZOLO[1,5-A]PYRIMIDIN-7-YLAMINO]-N,N-DIMETHYLBENZENESULFONAMIDE, Cell division protein kinase 2 著者 Williamson, D.S, Parratt, M.J, Torrance, C.J, Bower, J.F, Moore, J.D, Richardson, C.M, Dokurno, P, Cansfield, A.D, Francis, G.L, Hebdon, R.J, Howes, R, Jackson, P.S, Lockie, A.M, Murray, J.B, Nunns, C.L, Powles, J, Robertson, A, Surgenor, A.E. 登録日 2004-12-14 公開日 2005-02-08 最終更新日 2023-08-23 実験手法 X-RAY DIFFRACTION (2.15 Å) 主引用文献 Structure-guided design of pyrazolo[1,5-a]pyrimidines as inhibitors of human cyclin-dependent kinase 2. Bioorg.Med.Chem.Lett., 15, 2005
8K5V	Crystal structure of human proMMP-9 catalytic domain in complex with inhibitor 分子名称: 6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl-(7-ethyl-2H-indazol-3-yl)methanone, CALCIUM ION, DIHYDROGENPHOSPHATE ION, ... 著者 Kamitani, M, Mima, M, Nishikawa-Shimono, R. 登録日 2023-07-24 公開日 2023-12-06 実験手法 X-RAY DIFFRACTION (1.7 Å) 主引用文献 Discovery of novel indole derivatives as potent and selective inhibitors of proMMP-9 activation. Bioorg.Med.Chem.Lett., 97, 2023
8K5Y	Crystal structure of human proMMP-9 catalytic domain in complex with inhibitor 分子名称: (3-azanyl-4-fluoranyl-5,7,8,9-tetrahydropyrido[4,3-c]azepin-6-yl)-[6-(2-oxidanylpropan-2-yl)-1H-indol-2-yl]methanone, CALCIUM ION, DIHYDROGENPHOSPHATE ION, ... 著者 Kamitani, M, Mima, M, Nishikawa-Shimono, R. 登録日 2023-07-24 公開日 2023-12-06 実験手法 X-RAY DIFFRACTION (1.52 Å) 主引用文献 Discovery of novel indole derivatives as potent and selective inhibitors of proMMP-9 activation. Bioorg.Med.Chem.Lett., 97, 2023
8K5X	Crystal structure of human proMMP-9 catalytic domain in complex with inhibitor 分子名称: (6-cyclopropyl-1~{H}-indol-2-yl)-(5,7,8,9-tetrahydropyrido[4,3-c]azepin-6-yl)methanone, CALCIUM ION, CHLORIDE ION, ... 著者 Kamitani, M, Mima, M, Nishikawa-Shimono, R. 登録日 2023-07-24 公開日 2023-12-06 実験手法 X-RAY DIFFRACTION (1.9 Å) 主引用文献 Discovery of novel indole derivatives as potent and selective inhibitors of proMMP-9 activation. Bioorg.Med.Chem.Lett., 97, 2023
4R59	A Carbonic Anhydrase IX Mimic in Complex with a Carbohydrate-Based Sulfamate 分子名称: (1R)-1,5-anhydro-1-{[4-(sulfamoyloxy)piperidin-1-yl]sulfonyl}-D-galactitol, Carbonic anhydrase 2, GLYCEROL, ... 著者 Mahon, B.P, McKenna, R. 登録日 2014-08-20 公開日 2014-10-15 最終更新日 2023-09-20 実験手法 X-RAY DIFFRACTION (1.65 Å) 主引用文献 Structural Insights into Carbonic Anhydrase IX Isoform Specificity of Carbohydrate-Based Sulfamates. J.Med.Chem., 57, 2014
4R5T	Structure of the m1 alanylaminopeptidase from malaria complexed with a hydroxamic acid-based inhibitor 分子名称: DIMETHYL SULFOXIDE, GLYCEROL, M1 family aminopeptidase, ... 著者 Drinkwater, N, Mcgowan, S. 登録日 2014-08-22 公開日 2014-10-29 最終更新日 2023-09-20 実験手法 X-RAY DIFFRACTION (1.98 Å) 主引用文献 Two-Pronged Attack: Dual Inhibition of Plasmodium falciparum M1 and M17 Metalloaminopeptidases by a Novel Series of Hydroxamic Acid-Based Inhibitors. J.Med.Chem., 57, 2014
1BIW	DESIGN AND SYNTHESIS OF CONFORMATIONALLY-CONSTRAINED MMP INHIBITORS 分子名称: CALCIUM ION, N1-HYDROXY-2-(3-HYDROXY-PROPYL)-3-ISOBUTYL-N4-[1-(2-METHOXY-ETHYL)-2-OXO-AZEPAN-3-YL]-SUCCINAMIDE, PROTEIN (STROMELYSIN-1 COMPLEX), ... 著者 Natchus, M.G, Cheng, M, Wahl, C.T, Pikul, S, Almstead, N.G, Bradley, R.S, Taiwo, Y.O, Mieling, G.E, Dunaway, C.M, Snider, C.E, McIver, J.M, Barnett, B.L, McPhail, S.J, Anastasio, M.B, De, B. 登録日 1998-06-19 公開日 1999-07-16 最終更新日 2023-12-27 実験手法 X-RAY DIFFRACTION (2.5 Å) 主引用文献 Design and synthesis of conformationally-constrained MMP inhibitors. Bioorg.Med.Chem.Lett., 8, 1998
4QP1	Crystal structure of ERK2 in complex with N-cyclohexyl-9H-purin-6-amine 分子名称: IMIDAZOLE, Mitogen-activated protein kinase 1, N-BENZYL-9H-PURIN-6-AMINE 著者 Yin, J, Wang, W. 登録日 2014-06-22 公開日 2015-09-23 最終更新日 2015-12-16 実験手法 X-RAY DIFFRACTION (2.7 Å) 主引用文献 Fragment-based discovery of potent ERK2 pyrrolopyrazine inhibitors. Bioorg.Med.Chem.Lett., 25, 2015
4QP9	Crystal Structure of ERK2 in complex with 7-(1-propyl-1H-pyrazol-4-yl)-2-(pyridin-4-yl)-5H-pyrrolo[2,3-b]pyrazine 分子名称: 7-(1-propyl-1H-pyrazol-4-yl)-2-(pyridin-4-yl)-5H-pyrrolo[2,3-b]pyrazine, Mitogen-activated protein kinase 1 著者 Yin, J, Wang, W. 登録日 2014-06-22 公開日 2015-09-23 最終更新日 2024-02-28 実験手法 X-RAY DIFFRACTION (2.001 Å) 主引用文献 Fragment-based discovery of potent ERK2 pyrrolopyrazine inhibitors. Bioorg.Med.Chem.Lett., 25, 2015
4QP6	Crystal Structure of ERK2 in complex with 5H-pyrrolo[2,3-b]pyrazine 分子名称: 5H-pyrrolo[2,3-b]pyrazine, IMIDAZOLE, Mitogen-activated protein kinase 1 著者 Yin, J, Wang, W. 登録日 2014-06-22 公開日 2015-09-23 最終更新日 2015-12-16 実験手法 X-RAY DIFFRACTION (3.1 Å) 主引用文献 Fragment-based discovery of potent ERK2 pyrrolopyrazine inhibitors. Bioorg.Med.Chem.Lett., 25, 2015
1BZS	CRYSTAL STRUCTURE OF MMP8 COMPLEXED WITH HMR2909 分子名称: 2-(BIPHENYL-4-SULFONYL)-1,2,3,4-TETRAHYDRO-ISOQUINOLINE-3-CARBOXYLIC ACID, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, CALCIUM ION, ... 著者 Schreuder, H, Brachvogel, V, Loenze, P. 登録日 1998-11-04 公開日 2000-05-31 最終更新日 2023-08-09 実験手法 X-RAY DIFFRACTION (1.7 Å) 主引用文献 Quantitative structure-activity relationship of human neutrophil collagenase (MMP-8) inhibitors using comparative molecular field analysis and X-ray structure analysis. J.Med.Chem., 42, 1999
8II1	Crystal structure of V30M-TTR in complex with BID 分子名称: Benziodarone, Transthyretin 著者 Yokoyama, T. 登録日 2023-02-24 公開日 2023-06-28 最終更新日 2023-11-08 実験手法 X-RAY DIFFRACTION (1.907 Å) 主引用文献 Benziodarone and 6-hydroxybenziodarone are potent and selective inhibitors of transthyretin amyloidogenesis. Bioorg.Med.Chem., 90, 2023
8II3	Crystal structure of V30M-TTR in complex with 6-hydroxy BID 分子名称: Transthyretin, [3,5-bis(iodanyl)-4-oxidanyl-phenyl]-(2-ethyl-6-oxidanyl-1-benzofuran-3-yl)methanone 著者 Yokoyama, T. 登録日 2023-02-24 公開日 2023-06-28 最終更新日 2024-05-29 実験手法 X-RAY DIFFRACTION (1.399 Å) 主引用文献 Benziodarone and 6-hydroxybenziodarone are potent and selective inhibitors of transthyretin amyloidogenesis. Bioorg.Med.Chem., 90, 2023
8II4	Crystal structure of V30M-TTR in complex with 6-hydroxy BBM 分子名称: Transthyretin, [3,5-bis(bromanyl)-4-oxidanyl-phenyl]-(2-ethyl-6-oxidanyl-1-benzofuran-3-yl)methanone 著者 Yokoyama, T. 登録日 2023-02-24 公開日 2023-06-28 最終更新日 2024-05-29 実験手法 X-RAY DIFFRACTION (1.499 Å) 主引用文献 Benziodarone and 6-hydroxybenziodarone are potent and selective inhibitors of transthyretin amyloidogenesis. Bioorg.Med.Chem., 90, 2023
8II2	Crystal structure of V30M-TTR in complex with BBM 分子名称: CALCIUM ION, Transthyretin, [3,5-bis(bromanyl)-4-oxidanyl-phenyl]-(2-ethyl-1-benzofuran-3-yl)methanone 著者 Yokoyama, T. 登録日 2023-02-24 公開日 2023-06-28 最終更新日 2024-05-29 実験手法 X-RAY DIFFRACTION (1.798 Å) 主引用文献 Benziodarone and 6-hydroxybenziodarone are potent and selective inhibitors of transthyretin amyloidogenesis. Bioorg.Med.Chem., 90, 2023
1MWA	2C/H-2KBM3/DEV8 ALLOGENEIC COMPLEX 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, 2C T CELL RECEPTOR ALPHA CHAIN, ... 著者 Luz, J.G, Huang, M.D, Garcia, K.C, Rudolph, M.G, Teyton, L, Wilson, I.A. 登録日 2002-09-27 公開日 2002-11-27 最終更新日 2020-07-29 実験手法 X-RAY DIFFRACTION (2.4 Å) 主引用文献 Structural comparison of allogeneic and syngeneic T cell receptor-peptide-major histocompatibility complex complexes: a buried alloreactive mutation subtly alters peptide presentation substantially increasing V(beta) Interactions. J.EXP.MED., 195, 2002
4EJN	Crystal structure of autoinhibited form of AKT1 in complex with N-(4-(5-(3-acetamidophenyl)-2-(2-aminopyridin-3-yl)-3H-imidazo[4,5-b]pyridin-3-yl)benzyl)-3-fluorobenzamide 分子名称: 1,2-ETHANEDIOL, 2-BUTANOL, N-(4-{5-[3-(acetylamino)phenyl]-2-(2-aminopyridin-3-yl)-3H-imidazo[4,5-b]pyridin-3-yl}benzyl)-3-fluorobenzamide, ... 著者 Eathiraj, S. 登録日 2012-04-06 公開日 2012-05-23 最終更新日 2013-01-02 実験手法 X-RAY DIFFRACTION (2.19 Å) 主引用文献 Discovery and optimization of a series of 3-(3-phenyl-3H-imidazo[4,5-b]pyridin-2-yl)pyridin-2-amines: orally bioavailable, selective, and potent ATP-independent Akt inhibitors. J.Med.Chem., 55, 2012
8AEB	SARS-CoV-2 Main Protease complexed with N-(pyridin-3-ylmethyl)thioformamide 分子名称: 3C-like proteinase nsp5, DIMETHYL SULFOXIDE, N-(pyridin-3-ylmethyl)thioformamide, ... 著者 Hanoulle, X, Charton, J, Deprez, B. 登録日 2022-07-12 公開日 2023-03-15 最終更新日 2024-02-07 実験手法 X-RAY DIFFRACTION (1.83 Å) 主引用文献 Novel dithiocarbamates selectively inhibit 3CL protease of SARS-CoV-2 and other coronaviruses. Eur.J.Med.Chem., 250, 2023
1BQO	DISCOVERY OF POTENT, ACHIRAL MATRIX METALLOPROTEINASE INHIBITORS 分子名称: 1,3-BIS-(4-METHOXY-BENZENESULFONYL)-5,5-DIMETHYL-HEXAHYDRO-PYRIMIDINE-2-CARBOXYLIC ACID HYDROXYAMIDE, CALCIUM ION, STROMELYSIN-1, ... 著者 Pikul, S, Dunham, K.L.M, Almstead, N.G, De, B, Natchus, M.G, Anastasio, M.V, Mcphail, S.J, Snider, C.E, Taiwo, Y.O, Rydel, T.J, Dunaway, C.M, Gu, F, Mieling, G.E. 登録日 1998-08-17 公開日 1999-08-17 最終更新日 2024-02-07 実験手法 X-RAY DIFFRACTION (2.3 Å) 主引用文献 Discovery of potent, achiral matrix metalloproteinase inhibitors. J.Med.Chem., 41, 1998
4QP7	Crystal Structure of ERK2 in complex with 2-(1H-pyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazine 分子名称: 2-(1H-pyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazine, Mitogen-activated protein kinase 1 著者 Yin, J, Wang, W. 登録日 2014-06-22 公開日 2015-09-23 最終更新日 2024-02-28 実験手法 X-RAY DIFFRACTION (2.249 Å) 主引用文献 Fragment-based discovery of potent ERK2 pyrrolopyrazine inhibitors. Bioorg.Med.Chem.Lett., 25, 2015
4QP4	Crystal Structure of ERK2 in complex with N-cyclohexyl-9H-purin-6-amine 分子名称: Mitogen-activated protein kinase 1, N-cyclohexyl-9H-purin-6-amine 著者 Yin, J, Wang, W. 登録日 2014-06-22 公開日 2015-09-23 最終更新日 2024-02-28 実験手法 X-RAY DIFFRACTION (2.2 Å) 主引用文献 Fragment-based discovery of potent ERK2 pyrrolopyrazine inhibitors. Bioorg.Med.Chem.Lett., 25, 2015

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