4GEP
 
 | | SULFITE REDUCTASE HEMOPROTEIN CYANIDE COMPLEX REDUCED WITH CRII EDTA | | 分子名称: | CYANIDE ION, IRON/SULFUR CLUSTER, POTASSIUM ION, ... | | 著者 | Crane, B.R, Getzoff, E.D. | | 登録日 | 1997-07-10 | | 公開日 | 1998-01-14 | | 最終更新日 | 2023-12-27 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Probing the catalytic mechanism of sulfite reductase by X-ray crystallography: structures of the Escherichia coli hemoprotein in complex with substrates, inhibitors, intermediates, and products.
Biochemistry, 36, 1997
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5X4M
 | | Crystal structure of the BCL6 BTB domain in complex with Compound 1 | | 分子名称: | B-cell lymphoma 6 protein, N-phenyl-1,3,5-triazine-2,4-diamine | | 著者 | Sogabe, S, Ida, K, Lane, W, Snell, G. | | 登録日 | 2017-02-13 | | 公開日 | 2017-05-24 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | | 主引用文献 | Discovery of a B-Cell Lymphoma 6 Protein-Protein Interaction Inhibitor by a Biophysics-Driven Fragment-Based Approach
J. Med. Chem., 60, 2017
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5X4Q
 | | Crystal structure of the BCL6 BTB domain in complex with Compound 7 | | 分子名称: | 1,2-ETHANEDIOL, 5-[[5-chloranyl-2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]-1,3-dihydroindol-2-one, B-cell lymphoma 6 protein, ... | | 著者 | Sogabe, S, Ida, K, Lane, W, Snell, G. | | 登録日 | 2017-02-13 | | 公開日 | 2017-05-24 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Discovery of a B-Cell Lymphoma 6 Protein-Protein Interaction Inhibitor by a Biophysics-Driven Fragment-Based Approach
J. Med. Chem., 60, 2017
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5LNZ
 | | 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
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6MHB
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6MX8
 | | Crystal structure of anaplastic lymphoma kinase (ALK) bound by Brigatinib | | 分子名称: | 5-chloro-N~4~-[2-(dimethylphosphoryl)phenyl]-N~2~-{2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl}pyrimidine-2,4-diamine, ALK tyrosine kinase receptor | | 著者 | Dougan, D.R, Zhou, T. | | 登録日 | 2018-10-30 | | 公開日 | 2018-12-12 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (1.96 Å) | | 主引用文献 | Discovery of Brigatinib (AP26113), a Phosphine Oxide-Containing, Potent, Orally Active Inhibitor of Anaplastic Lymphoma Kinase.
J. Med. Chem., 59, 2016
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6N4E
 | | hPGDS complexed with a quinoline-3-carboxamide | | 分子名称: | 7-(difluoromethoxy)-N-[trans-4-(2-hydroxypropan-2-yl)cyclohexyl]quinoline-3-carboxamide, GLUTATHIONE, Hematopoietic prostaglandin D synthase | | 著者 | Shewchuk, L.M, Ward, P. | | 登録日 | 2018-11-19 | | 公開日 | 2019-03-27 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | | 主引用文献 | The discovery of quinoline-3-carboxamides as hematopoietic prostaglandin D synthase (H-PGDS) inhibitors.
Bioorg. Med. Chem., 27, 2019
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5X4P
 | | Crystal structure of the BCL6 BTB domain in complex with Compound 6 | | 分子名称: | 5-[(5-chloranylpyrimidin-4-yl)amino]-1,3-dihydroindol-2-one, B-cell lymphoma 6 protein | | 著者 | Sogabe, S, Ida, K, Lane, W, Snell, G. | | 登録日 | 2017-02-13 | | 公開日 | 2017-05-24 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (2.06 Å) | | 主引用文献 | Discovery of a B-Cell Lymphoma 6 Protein-Protein Interaction Inhibitor by a Biophysics-Driven Fragment-Based Approach
J. Med. Chem., 60, 2017
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5LS6
 | | Structure of Human Polycomb Repressive Complex 2 (PRC2) with inhibitor | | 分子名称: | 1-[(1~{R})-1-[1-[2,2-bis(fluoranyl)propyl]piperidin-4-yl]ethyl]-~{N}-[(4-methoxy-6-methyl-2-oxidanylidene-3~{H}-pyridin-3-yl)methyl]-2-methyl-indole-3-carboxamide, Histone-lysine N-methyltransferase EZH2,Histone-lysine N-methyltransferase EZH2,Histone-lysine N-methyltransferase EZH2, Jarid2 K116me3, ... | | 著者 | Zhang, Y, Justin, N, Chen, S, Wilson, J, Gamblin, S. | | 登録日 | 2016-08-22 | | 公開日 | 2017-02-22 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (3.47 Å) | | 主引用文献 | Identification of (R)-N-((4-Methoxy-6-methyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-2-methyl-1-(1-(1-(2,2,2-trifluoroethyl)piperidin-4-yl)ethyl)-1H-indole-3-carboxamide (CPI-1205), a Potent and Selective Inhibitor of Histone Methyltransferase EZH2, Suitable for Phase I Clinical Trials for B-Cell Lymphomas.
J. Med. Chem., 59, 2016
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6Q35
 | | Crystal structure of GES-5 beta-lactamase in complex with boronic inhibitor cpd 3 | | 分子名称: | 1,2-ETHANEDIOL, Beta-lactamase, DIMETHYL SULFOXIDE, ... | | 著者 | Maso, L, Quotadamo, A, Bellio, P, Montanari, M, Venturelli, A, Celenza, G, Costi, M.P, Tondi, D, Cendron, L. | | 登録日 | 2018-12-03 | | 公開日 | 2019-04-24 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | | 主引用文献 | X-ray Crystallography Deciphers the Activity of Broad-Spectrum Boronic Acid beta-Lactamase Inhibitors.
Acs Med.Chem.Lett., 10, 2019
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5LQF
 | | CDK1/CyclinB1/CKS2 in complex with NU6102 | | 分子名称: | Cyclin-dependent kinase 1, Cyclin-dependent kinases regulatory subunit 2, G2/mitotic-specific cyclin-B1, ... | | 著者 | Coxon, C.R, Anscombe, E, Harnor, S.J, Martin, M.P, Carbain, B.J, Hardcastle, I.R, Harlow, L.K, Korolchuk, S, Matheson, C.J, Noble, M.E, Newell, D.R, Turner, D.M, Sivaprakasam, M, Wang, L.Z, Wong, C, Golding, B.T, Griffin, R.J, Endicott, J.A, Cano, C. | | 登録日 | 2016-08-17 | | 公開日 | 2017-01-11 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (2.06 Å) | | 主引用文献 | Cyclin-Dependent Kinase (CDK) Inhibitors: Structure-Activity Relationships and Insights into the CDK-2 Selectivity of 6-Substituted 2-Arylaminopurines.
J. Med. Chem., 60, 2017
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5LNY
 | | 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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5M4E
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5LO1
 | | 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
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6MHD
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5LAQ
 | | Crystal structure of human phosphodiesterase 4B catalytic domain with inhibitor NPD-001 | | 分子名称: | (4~{a}~{S},8~{a}~{R})-2-cycloheptyl-4-[4-methoxy-3-[4-[4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenoxy]butoxy]phenyl]-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-one, ACETATE ION, MAGNESIUM ION, ... | | 著者 | Singh, A.K, Brown, D.G. | | 登録日 | 2016-06-14 | | 公開日 | 2018-03-14 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | Targeting a Subpocket in Trypanosoma brucei Phosphodiesterase B1 (TbrPDEB1) Enables the Structure-Based Discovery of Selective Inhibitors with Trypanocidal Activity.
J. Med. Chem., 61, 2018
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6MHC
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5Y3N
 | | Structure of TRAP1 complexed with DN401 | | 分子名称: | 1-[(6-bromanyl-1,3-benzodioxol-5-yl)methyl]-4-chloranyl-pyrazolo[3,4-d]pyrimidin-6-amine, Heat shock protein 75 kDa, mitochondrial | | 著者 | Jeong, H, Park, H.K, Kang, S, Kang, B.H, Lee, C. | | 登録日 | 2017-07-29 | | 公開日 | 2017-08-30 | | 最終更新日 | 2024-03-27 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | Paralog Specificity Determines Subcellular Distribution, Action Mechanism, and Anticancer Activity of TRAP1 Inhibitors.
J. Med. Chem., 60, 2017
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5Y3O
 | | Structure of TRAP1 complexed with DN320 | | 分子名称: | 4-chloranyl-1-[(4-methoxy-3,5-dimethyl-pyridin-2-yl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine, Heat shock protein 75 kDa, mitochondrial | | 著者 | Jeong, H, Park, H.K, Kang, S, Kang, B.H, Lee, C. | | 登録日 | 2017-07-29 | | 公開日 | 2017-08-30 | | 最終更新日 | 2024-03-27 | | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | | 主引用文献 | Paralog Specificity Determines Subcellular Distribution, Action Mechanism, and Anticancer Activity of TRAP1 Inhibitors.
J. Med. Chem., 60, 2017
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6R1R
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5ZZ4
 | | Crystal structure of bruton's tyrosine kinase in complex with inhibitor 2e | | 分子名称: | N-[3-(4-amino-6-{[4-(morpholine-4-carbonyl)phenyl]amino}-1,3,5-triazin-2-yl)-2-methylphenyl]-4-tert-butylbenzamide, Tyrosine-protein kinase BTK | | 著者 | Kawahata, W, Asami, T, Irie, T, Kiyoi, T, Taniguchi, H, Asamitsu, Y, Inoue, T, Miyake, T, Sawa, M. | | 登録日 | 2018-05-30 | | 公開日 | 2018-09-26 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (2.9 Å) | | 主引用文献 | Design and Synthesis of Novel Amino-triazine Analogues as Selective Bruton's Tyrosine Kinase Inhibitors for Treatment of Rheumatoid Arthritis.
J. Med. Chem., 61, 2018
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5LXD
 | | Crystal structure of DYRK2 in complex with EHT 1610 (compound 2) | | 分子名称: | 1,2-ETHANEDIOL, Dual specificity tyrosine-phosphorylation-regulated kinase 2, methyl 9-[(2-fluoranyl-4-methoxy-phenyl)amino]-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate | | 著者 | Chaikuad, A, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Besson, T, Knapp, S, Structural Genomics Consortium (SGC) | | 登録日 | 2016-09-20 | | 公開日 | 2016-10-26 | | 最終更新日 | 2017-01-11 | | 実験手法 | X-RAY DIFFRACTION (2.58 Å) | | 主引用文献 | An Unusual Binding Model of the Methyl 9-Anilinothiazolo[5,4-f] quinazoline-2-carbimidates (EHT 1610 and EHT 5372) Confers High Selectivity for Dual-Specificity Tyrosine Phosphorylation-Regulated Kinases.
J. Med. Chem., 59, 2016
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5MAT
 | | Structure of human Sirtuin 2 in complex with a selective thienopyrimidinone based inhibitor | | 分子名称: | (7~{R})-7-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-3-[(4-methoxynaphthalen-1-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one, HEXAETHYLENE GLYCOL, NAD-dependent protein deacetylase sirtuin-2, ... | | 著者 | Moniot, S, Steegborn, C. | | 登録日 | 2016-11-04 | | 公開日 | 2017-02-08 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (2.069 Å) | | 主引用文献 | Thienopyrimidinone Based Sirtuin-2 (SIRT2)-Selective Inhibitors Bind in the Ligand Induced Selectivity Pocket.
J. Med. Chem., 60, 2017
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5LXC
 | | Crystal structure of DYRK2 in complex with EHT 5372 (Compound 1) | | 分子名称: | 1,2-ETHANEDIOL, Dual specificity tyrosine-phosphorylation-regulated kinase 2, methyl 9-[(2,4-dichlorophenyl)amino]-[1,3]thiazolo[5,4-f]quinazoline-2-carboximidate | | 著者 | Chaikuad, A, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Besson, T, Knapp, S, Structural Genomics Consortium (SGC) | | 登録日 | 2016-09-20 | | 公開日 | 2016-10-26 | | 最終更新日 | 2017-01-11 | | 実験手法 | X-RAY DIFFRACTION (2.15 Å) | | 主引用文献 | An Unusual Binding Model of the Methyl 9-Anilinothiazolo[5,4-f] quinazoline-2-carbimidates (EHT 1610 and EHT 5372) Confers High Selectivity for Dual-Specificity Tyrosine Phosphorylation-Regulated Kinases.
J. Med. Chem., 59, 2016
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6NO9
 | | PIM1 in complex with Cpd16 (5-amino-N-(5-((4R,5R)-4-amino-5-fluoroazepan-1-yl)-1-methyl-1H-pyrazol-4-yl)-2-(2,6-difluorophenyl)thiazole-4-carboxamide) | | 分子名称: | 5-amino-N-{5-[(4R,5R)-4-amino-5-fluoroazepan-1-yl]-1-methyl-1H-pyrazol-4-yl}-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide, GLYCEROL, PHOSPHATE ION, ... | | 著者 | Murray, J.M, Noland, C. | | 登録日 | 2019-01-15 | | 公開日 | 2019-02-27 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (1.712 Å) | | 主引用文献 | Optimization of Pan-Pim Kinase Activity and Oral Bioavailability Leading to Diaminopyrazole (GDC-0339) for the Treatment of Multiple Myeloma.
J. Med. Chem., 62, 2019
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