4GVJ
 
 | | Tyk2 (JH1) in complex with adenosine di-phosphate | | 分子名称: | ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, Non-receptor tyrosine-protein kinase TYK2 | | 著者 | Liang, J, Abbema, A.V, Bao, L, Barrett, K, Beresini, M, Berezhkovskiy, L, Blair, W, Chang, C, Driscoll, J, Eigenbrot, C, Ghilardi, N, Gibbons, P, Halladay, J, Johnson, A, Kohli, P.B, Lai, Y, Liimatta, M, Mantik, P, Menghrajani, K, Murray, J, Sambrone, A, Shao, Y, Shia, S, Shin, Y, Smith, J, Sohn, S, Stanley, M, Tsui, V, Ultsch, M, Wu, L, Zhang, B, Magnuson, S. | | 登録日 | 2012-08-30 | | 公開日 | 2013-08-14 | | 最終更新日 | 2023-09-13 | | 実験手法 | X-RAY DIFFRACTION (2.03 Å) | | 主引用文献 | Lead identification of novel and selective TYK2 inhibitors.
Eur.J.Med.Chem., 67, 2013
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7JV8
 | | Human CD73 (ecto 5'-nucleotidase) in complex with compound 35 | | 分子名称: | 5'-nucleotidase, 6-chloro-N-cyclopentyl-1-{5-O-[(2R)-1-hydroxy-3-methoxy-2-phosphonopropan-2-yl]-beta-D-ribofuranosyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine, CALCIUM ION, ... | | 著者 | Gibbons, P, Du, X. | | 登録日 | 2020-08-20 | | 公開日 | 2020-09-23 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.46 Å) | | 主引用文献 | Orally Bioavailable Small-Molecule CD73 Inhibitor (OP-5244) Reverses Immunosuppression through Blockade of Adenosine Production.
J.Med.Chem., 63, 2020
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7JV9
 | | Human CD73 (ecto 5'-nucleotidase) in complex with compound 12 | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 5'-nucleotidase, 6-chloro-N-[(2-chlorophenyl)methyl]-1-[5-O-(phosphonomethyl)-beta-D-ribofuranosyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine, ... | | 著者 | Gibbons, P, Du, X. | | 登録日 | 2020-08-20 | | 公開日 | 2020-09-23 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | | 主引用文献 | Orally Bioavailable Small-Molecule CD73 Inhibitor (OP-5244) Reverses Immunosuppression through Blockade of Adenosine Production.
J.Med.Chem., 63, 2020
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4E4L
 | | JAK1 kinase (JH1 domain) in complex with compound 30 | | 分子名称: | 1-[4-methyl-1-(methylsulfonyl)piperidin-4-yl]-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine, Tyrosine-protein kinase JAK1 | | 著者 | Eigenbrot, C. | | 登録日 | 2012-03-13 | | 公開日 | 2012-05-30 | | 最終更新日 | 2012-07-11 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Identification of Imidazo-Pyrrolopyridines as Novel and Potent JAK1 Inhibitors.
J.Med.Chem., 55, 2012
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4E4M
 | | JAK2 kinase (JH1 domain) in complex with compound 30 | | 分子名称: | 1-[4-methyl-1-(methylsulfonyl)piperidin-4-yl]-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine, Tyrosine-protein kinase JAK2 | | 著者 | Eigenbrot, C. | | 登録日 | 2012-03-13 | | 公開日 | 2012-05-30 | | 最終更新日 | 2023-12-06 | | 実験手法 | X-RAY DIFFRACTION (2.25 Å) | | 主引用文献 | Identification of Imidazo-Pyrrolopyridines as Novel and Potent JAK1 Inhibitors.
J.Med.Chem., 55, 2012
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4TUH
 | | Bcl-xL in complex with inhibitor (Compound 10) | | 分子名称: | 1,2-ETHANEDIOL, 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydroisoquinolin-2(1H)-yl]-5-{3-[4-(1H-pyrazolo[3,4-d]pyrimidin-1-yl)phenoxy]propyl}-1,3-thiazole-4-carboxylic acid, ACETATE ION, ... | | 著者 | Czabotar, P.E, Lessense, G, Smith, B.J, Colman, P.M. | | 登録日 | 2014-06-24 | | 公開日 | 2014-10-15 | | 最終更新日 | 2023-12-27 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Structure-Guided Rescaffolding of Selective Antagonists of BCL-XL.
Acs Med.Chem.Lett., 5, 2014
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3NZ0
 | | Non-phosphorylated TYK2 kinase with CMP6 | | 分子名称: | 2-TERT-BUTYL-9-FLUORO-3,6-DIHYDRO-7H-BENZ[H]-IMIDAZ[4,5-F]ISOQUINOLINE-7-ONE, Non-receptor tyrosine-protein kinase TYK2 | | 著者 | Eigenbrot, C, Ultsch, M. | | 登録日 | 2010-07-15 | | 公開日 | 2010-10-20 | | 最終更新日 | 2023-09-06 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | A new regulatory switch in a JAK protein kinase.
Proteins, 79, 2011
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3NYX
 | | Non-phosphorylated TYK2 JH1 domain with Quinoline-Thiadiazole-Thiophene Inhibitor | | 分子名称: | 2,3-DIHYDROXY-1,4-DITHIOBUTANE, N-{5-[(7-chloroquinolin-4-yl)sulfanyl]-1,3,4-thiadiazol-2-yl}thiophene-2-carboxamide, Non-receptor tyrosine-protein kinase TYK2 | | 著者 | Eigenbrot, C, Ultsch, M. | | 登録日 | 2010-07-15 | | 公開日 | 2010-10-20 | | 最終更新日 | 2023-09-06 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | A new regulatory switch in a JAK protein kinase.
Proteins, 79, 2011
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8UVL
 | | Crystal structure of selective IRE1a inhibitor 29 at the enzyme active site | | 分子名称: | 1,2-ETHANEDIOL, 1-phenyl-N-(2,3,6-trifluoro-4-{[(3M)-3-(2-{[(3R,5R)-5-fluoropiperidin-3-yl]amino}pyrimidin-4-yl)pyridin-2-yl]oxy}phenyl)methanesulfonamide, Serine/threonine-protein kinase/endoribonuclease IRE1 | | 著者 | Kiefer, J.R, Wallweber, H.A, Braun, M.-G, Wei, W, Jiang, F, Wang, W, Rudolph, J, Ashkenazi, A. | | 登録日 | 2023-11-03 | | 公開日 | 2024-05-29 | | 最終更新日 | 2024-06-26 | | 実験手法 | X-RAY DIFFRACTION (2.43 Å) | | 主引用文献 | Discovery of Potent, Selective, and Orally Available IRE1 alpha Inhibitors Demonstrating Comparable PD Modulation to IRE1 Knockdown in a Multiple Myeloma Model.
J.Med.Chem., 67, 2024
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5VO2
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5VO1
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6N7B
 | | Structure of the human JAK1 kinase domain with compound 38 | | 分子名称: | GLYCEROL, N-[3-(5-chloro-2-methoxyphenyl)-1-methyl-1H-pyrazol-4-yl]-1H-pyrazolo[4,3-c]pyridine-7-carboxamide, Tyrosine-protein kinase JAK1 | | 著者 | Lupardus, P.J, Brown, D. | | 登録日 | 2018-11-27 | | 公開日 | 2019-04-24 | | 最終更新日 | 2019-05-15 | | 実験手法 | X-RAY DIFFRACTION (1.81 Å) | | 主引用文献 | Discovery of a class of highly potent Janus Kinase 1/2 (JAK1/2) inhibitors demonstrating effective cell-based blockade of IL-13 signaling.
Bioorg.Med.Chem.Lett., 29, 2019
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6N79
 | | Structure of the human JAK1 kinase domain with compound 20 | | 分子名称: | GLYCEROL, N-{5-[5-chloro-2-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide, Tyrosine-protein kinase JAK1 | | 著者 | Lupardus, P.J, Brown, D. | | 登録日 | 2018-11-27 | | 公開日 | 2019-04-24 | | 最終更新日 | 2019-05-15 | | 実験手法 | X-RAY DIFFRACTION (2.27 Å) | | 主引用文献 | Discovery of a class of highly potent Janus Kinase 1/2 (JAK1/2) inhibitors demonstrating effective cell-based blockade of IL-13 signaling.
Bioorg.Med.Chem.Lett., 29, 2019
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6N7C
 | | Structure of the human JAK1 kinase domain with compound 56 | | 分子名称: | GLYCEROL, N-[5-(3-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide, Tyrosine-protein kinase JAK1 | | 著者 | Lupardus, P.J, Brown, D. | | 登録日 | 2018-11-27 | | 公開日 | 2019-04-24 | | 最終更新日 | 2019-05-15 | | 実験手法 | X-RAY DIFFRACTION (1.69 Å) | | 主引用文献 | Discovery of a class of highly potent Janus Kinase 1/2 (JAK1/2) inhibitors demonstrating effective cell-based blockade of IL-13 signaling.
Bioorg.Med.Chem.Lett., 29, 2019
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6N78
 | | Structure of the human JAK1 kinase domain with compound 21 | | 分子名称: | GLYCEROL, N-{3-[5-chloro-2-(difluoromethoxy)phenyl]-1-methyl-1H-pyrazol-4-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide, Tyrosine-protein kinase JAK1 | | 著者 | Lupardus, P.J, Brown, D. | | 登録日 | 2018-11-27 | | 公開日 | 2019-04-24 | | 最終更新日 | 2019-05-15 | | 実験手法 | X-RAY DIFFRACTION (1.83 Å) | | 主引用文献 | Discovery of a class of highly potent Janus Kinase 1/2 (JAK1/2) inhibitors demonstrating effective cell-based blockade of IL-13 signaling.
Bioorg.Med.Chem.Lett., 29, 2019
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6N7A
 | | Structure of the human JAK1 kinase domain with compound 39 | | 分子名称: | GLYCEROL, N-[3-(5-chloro-2-methoxyphenyl)-1-methyl-1H-pyrazol-4-yl]-2-methyl-2H-pyrazolo[4,3-c]pyridine-7-carboxamide, Tyrosine-protein kinase JAK1 | | 著者 | Lupardus, P.J, Brown, D. | | 登録日 | 2018-11-27 | | 公開日 | 2019-04-24 | | 最終更新日 | 2019-05-15 | | 実験手法 | X-RAY DIFFRACTION (1.33 Å) | | 主引用文献 | Discovery of a class of highly potent Janus Kinase 1/2 (JAK1/2) inhibitors demonstrating effective cell-based blockade of IL-13 signaling.
Bioorg.Med.Chem.Lett., 29, 2019
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6N77
 | | Structure of the human JAK1 kinase domain with compound 15 | | 分子名称: | GLYCEROL, N-[3-(5-chloro-2-methoxyphenyl)-1-methyl-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide, Tyrosine-protein kinase JAK1 | | 著者 | Lupardus, P.J, Brown, D. | | 登録日 | 2018-11-27 | | 公開日 | 2019-04-24 | | 最終更新日 | 2019-05-15 | | 実験手法 | X-RAY DIFFRACTION (1.64 Å) | | 主引用文献 | Discovery of a class of highly potent Janus Kinase 1/2 (JAK1/2) inhibitors demonstrating effective cell-based blockade of IL-13 signaling.
Bioorg.Med.Chem.Lett., 29, 2019
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6N7D
 | | Structure of the human JAK1 kinase domain with compound 54 | | 分子名称: | GLYCEROL, N-[5-(6-methoxy-1H-indazol-5-yl)-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide, Tyrosine-protein kinase JAK1 | | 著者 | Lupardus, P.J, Brown, D. | | 登録日 | 2018-11-27 | | 公開日 | 2019-04-24 | | 最終更新日 | 2019-05-15 | | 実験手法 | X-RAY DIFFRACTION (1.78 Å) | | 主引用文献 | Discovery of a class of highly potent Janus Kinase 1/2 (JAK1/2) inhibitors demonstrating effective cell-based blockade of IL-13 signaling.
Bioorg.Med.Chem.Lett., 29, 2019
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4N6G
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4NBK
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4NBL
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4NBN
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4N5D
 | | Tailoring Small Molecules for an Allosteric Site on Procaspase-6: Cpd1 | | 分子名称: | (4S)-2-METHYL-2,4-PENTANEDIOL, 6-amino-2,8-dimethylpyrido[2,3-d]pyrimidin-7(8H)-one, Caspase-6, ... | | 著者 | Murray, J.M, Steffek, M. | | 登録日 | 2013-10-09 | | 公開日 | 2013-12-18 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (2.06 Å) | | 主引用文献 | Tailoring small molecules for an allosteric site on procaspase-6.
Chemmedchem, 9, 2014
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4N7M
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4N7J
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