7PJR
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![BU of 7pjr by Molmil](/molmil-images/mine/7pjr) | Notum_ARUK3000438 | 分子名称: | 1-[4-chloranyl-3-(trifluoromethyl)phenyl]-1,2,3-triazole, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ... | 著者 | Vecchia, L, Zhao, Y, Fish, P, Jones, E.Y. | 登録日 | 2021-08-24 | 公開日 | 2022-09-07 | 最終更新日 | 2023-03-22 | 実験手法 | X-RAY DIFFRACTION (1.51 Å) | 主引用文献 | Design of a Potent, Selective, and Brain-Penetrant Inhibitor of Wnt-Deactivating Enzyme Notum by Optimization of a Crystallographic Fragment Hit. J.Med.Chem., 65, 2022
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7PK3
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![BU of 7pk3 by Molmil](/molmil-images/mine/7pk3) | Notum_ARUK3001185 | 分子名称: | 1-[2,4-bis(chloranyl)-3-(trifluoromethyl)phenyl]-1,2,3-triazole, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ... | 著者 | Vecchia, L, Hillier, J, Zhao, Y, Fish, P, Jones, E.Y. | 登録日 | 2021-08-25 | 公開日 | 2022-09-07 | 最終更新日 | 2024-02-07 | 実験手法 | X-RAY DIFFRACTION (1.41 Å) | 主引用文献 | Design of a Potent, Selective, and Brain-Penetrant Inhibitor of Wnt-Deactivating Enzyme Notum by Optimization of a Crystallographic Fragment Hit. J.Med.Chem., 65, 2022
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7PKV
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![BU of 7pkv by Molmil](/molmil-images/mine/7pkv) | Notum_Inhibitor ARUK3000223 | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, Palmitoleoyl-protein carboxylesterase NOTUM, ... | 著者 | Ruza, R, Zhao, Y, Fish, P, Jones, E.Y. | 登録日 | 2021-08-26 | 公開日 | 2022-09-07 | 最終更新日 | 2024-02-07 | 実験手法 | X-RAY DIFFRACTION (1.68 Å) | 主引用文献 | Design of a Potent, Selective, and Brain-Penetrant Inhibitor of Wnt-Deactivating Enzyme Notum by Optimization of a Crystallographic Fragment Hit. J.Med.Chem., 65, 2022
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6IAR
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![BU of 6iar by Molmil](/molmil-images/mine/6iar) | Tricyclic indazoles a novel class of selective estrogen receptor degrader antagonists | 分子名称: | 3-[4-[(6~{R})-7-(2-methylpropyl)-3,6,8,9-tetrahydropyrazolo[4,3-f]isoquinolin-6-yl]phenyl]propanoic acid, Estrogen receptor | 著者 | Scott, J.S, Bailey, A, Buttar, D, Carbajo, R.J, Curwen, J, Davies, R.D.M, Degorce, S.L, Donald, C, Gangl, E, Greenwood, R, Groombridge, S.D, Johnson, T, Lamont, S, Lawson, M, Lister, A, Morrow, C, Moss, T, Pink, J.H, Polanski, R. | 登録日 | 2018-11-27 | 公開日 | 2019-01-23 | 最終更新日 | 2024-05-15 | 実験手法 | X-RAY DIFFRACTION (1.84 Å) | 主引用文献 | Tricyclic Indazoles-A Novel Class of Selective Estrogen Receptor Degrader Antagonists. J.Med.Chem., 62, 2019
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6PGO
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![BU of 6pgo by Molmil](/molmil-images/mine/6pgo) | |
4XJS
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![BU of 4xjs by Molmil](/molmil-images/mine/4xjs) | Human CD38 complexed with inhibitor 1 [6-fluoro-2-methyl-4-[(2,3,6-trichlorobenzyl)amino]quinoline-8-carboxamide] | 分子名称: | 5-O-phosphono-alpha-D-ribofuranose, 6-fluoro-2-methyl-4-[(2,3,6-trichlorobenzyl)amino]quinoline-8-carboxamide, ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 | 著者 | Shewchuk, L.M, Deaton, D, Stewart, E. | 登録日 | 2015-01-09 | 公開日 | 2015-08-26 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | 主引用文献 | Discovery of 4-Amino-8-quinoline Carboxamides as Novel, Submicromolar Inhibitors of NAD-Hydrolyzing Enzyme CD38. J.Med.Chem., 58, 2015
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8TS4
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![BU of 8ts4 by Molmil](/molmil-images/mine/8ts4) | Crystal structure of T. Brucei hypoxanthine guanine phosphoribosyltransferase in complex with [2S,4S]-4-Guanin-9-yl-2-(2-phosphonoethoxymethyl)-1-N-(3-phosphonopropionyl)pyrrolidine | 分子名称: | (3-{(2S,4S)-4-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-2-[(2-phosphonoethoxy)methyl]pyrrolidin-1-yl}-3-oxopropyl)phosphonic acid, Hypoxanthine-guanine phosphoribosyltransferase, MAGNESIUM ION | 著者 | Guddat, L.W, Guddat, L.W. | 登録日 | 2023-08-10 | 公開日 | 2024-05-08 | 最終更新日 | 2024-05-22 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | Development of Prolinol Containing Inhibitors of Hypoxanthine-Guanine-Xanthine Phosphoribosyltransferase: Rational Structure-Based Drug Design. J.Med.Chem., 67, 2024
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8TR1
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7PWT
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![BU of 7pwt by Molmil](/molmil-images/mine/7pwt) | Crystal structure of 14-3-3 sigma in complex with a C-terminal Estrogen Receptor alpha phosphopeptide, stabilised by pyrrolidone derivative 228 | 分子名称: | (2~{R})-1-(2-hydroxyphenyl)-2-(4-nitrophenyl)-4-oxidanyl-3-(phenylcarbonyl)-2~{H}-pyrrol-5-one, 14-3-3 protein sigma, C-terminus of Estrogen receptor alpha, ... | 著者 | Andrei, S.A, Bosica, F, O'Mahony, G, Ottmann, C. | 登録日 | 2021-10-07 | 公開日 | 2022-12-21 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (2.312 Å) | 主引用文献 | Designing Selective Drug-like Molecular Glues for the Glucocorticoid Receptor/14-3-3 Protein-Protein Interaction. J.Med.Chem., 65, 2022
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7PWZ
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![BU of 7pwz by Molmil](/molmil-images/mine/7pwz) | Crystal structure of 14-3-3 sigma in complex with a C-terminal Estrogen Receptoralpha phosphopeptide, stabilised by Pyrrolidone1 derivative 228 | 分子名称: | 14-3-3 protein sigma, 2-oxidanyl-5-[(2~{R})-4-oxidanyl-5-oxidanylidene-2-(1-oxidanylidene-3~{H}-2-benzofuran-5-yl)-3-(phenylcarbonyl)-2~{H}-pyrrol-1-yl]benzoic acid, C-terminus of Estrogen receptor alpha, ... | 著者 | Andrei, S.A, Bosica, F, O'Mahony, G, Ottmann, C. | 登録日 | 2021-10-07 | 公開日 | 2022-12-21 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | 主引用文献 | Designing Selective Drug-like Molecular Glues for the Glucocorticoid Receptor/14-3-3 Protein-Protein Interaction. J.Med.Chem., 65, 2022
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8CO3
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![BU of 8co3 by Molmil](/molmil-images/mine/8co3) | |
6PGR
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![BU of 6pgr by Molmil](/molmil-images/mine/6pgr) | |
7Q7K
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![BU of 7q7k by Molmil](/molmil-images/mine/7q7k) | |
7Q7L
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![BU of 7q7l by Molmil](/molmil-images/mine/7q7l) | |
7Q6H
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6IZQ
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![BU of 6izq by Molmil](/molmil-images/mine/6izq) | PRMT4 bound with a bicyclic compound | 分子名称: | (2R)-1-(methylamino)-3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-ol, Histone-arginine methyltransferase CARM1 | 著者 | Xiong, B, Cao, D.Y, Guo, Z.H, Li, Y.L, Li, J, Huang, X, Shen, J.K. | 登録日 | 2018-12-20 | 公開日 | 2019-12-25 | 最終更新日 | 2024-03-27 | 実験手法 | X-RAY DIFFRACTION (2.449 Å) | 主引用文献 | Design and Synthesis of Potent, Selective Inhibitors of Protein Arginine Methyltransferase 4 against Acute Myeloid Leukemia. J.Med.Chem., 62, 2019
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7Q7I
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6PGP
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![BU of 6pgp by Molmil](/molmil-images/mine/6pgp) | |
7Q7W
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![BU of 7q7w by Molmil](/molmil-images/mine/7q7w) | |
7N91
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![BU of 7n91 by Molmil](/molmil-images/mine/7n91) | P70 S6K1 IN COMPLEX WITH MSC2317067A-1 | 分子名称: | 4-{[(1S)-1-(3-fluorophenyl)-2-(methylamino)ethyl]amino}quinazoline-8-carboxamide, Ribosomal protein S6 kinase beta-1 | 著者 | Mochalkin, I. | 登録日 | 2021-06-16 | 公開日 | 2022-07-06 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (3 Å) | 主引用文献 | Identification of Clinical Candidate M2698, a Dual p70S6K and Akt Inhibitor, for Treatment of PAM Pathway-Altered Cancers. J.Med.Chem., 64, 2021
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7N93
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![BU of 7n93 by Molmil](/molmil-images/mine/7n93) | P70 S6K1 IN COMPLEX WITH MSC2363318A-1 | 分子名称: | 4-({(1S)-2-(azetidin-1-yl)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl}amino)quinazoline-8-carboxamide, Ribosomal protein S6 kinase beta-1 | 著者 | Mochalkin, I. | 登録日 | 2021-06-16 | 公開日 | 2022-07-06 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (2.74 Å) | 主引用文献 | Identification of Clinical Candidate M2698, a Dual p70S6K and Akt Inhibitor, for Treatment of PAM Pathway-Altered Cancers. J.Med.Chem., 64, 2021
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5K4I
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![BU of 5k4i by Molmil](/molmil-images/mine/5k4i) | Crystal Structure of ERK2 in complex with compound 22 | 分子名称: | 1,2-ETHANEDIOL, 1-[(1~{S})-1-(4-chloranyl-3-fluoranyl-phenyl)-2-oxidanyl-ethyl]-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]pyridin-2-one, Mitogen-activated protein kinase 1 | 著者 | Yin, J, Wang, W. | 登録日 | 2016-05-20 | 公開日 | 2016-07-06 | 最終更新日 | 2024-03-06 | 実験手法 | X-RAY DIFFRACTION (1.76 Å) | 主引用文献 | Discovery of (S)-1-(1-(4-Chloro-3-fluorophenyl)-2-hydroxyethyl)-4-(2-((1-methyl-1H-pyrazol-5-yl)amino)pyrimidin-4-yl)pyridin-2(1H)-one (GDC-0994), an Extracellular Signal-Regulated Kinase 1/2 (ERK1/2) Inhibitor in Early Clinical Development. J.Med.Chem., 59, 2016
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7OAJ
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![BU of 7oaj by Molmil](/molmil-images/mine/7oaj) | Crystal structure of pseudokinase CASK in complex with compound 7 | 分子名称: | 1,2-ETHANEDIOL, 4-(cyclopentylamino)-2-[(3,4-dichlorophenyl)methylamino]-N-[3-(2-oxidanylidenepyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide, Peripheral plasma membrane protein CASK | 著者 | Chaikuad, A, Russ, N, Knapp, S, Structural Genomics Consortium (SGC) | 登録日 | 2021-04-19 | 公開日 | 2021-05-19 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.93 Å) | 主引用文献 | Design and Development of a Chemical Probe for Pseudokinase Ca 2+ /calmodulin-Dependent Ser/Thr Kinase. J.Med.Chem., 64, 2021
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6JPE
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![BU of 6jpe by Molmil](/molmil-images/mine/6jpe) | Crystal structure of FGFR4 kinase domain with irreversible inhibitor 1 | 分子名称: | Fibroblast growth factor receptor 4, N-[2-[[6-[2-[[2,6-bis(chloranyl)-3,5-dimethoxy-phenyl]amino]pyridin-3-yl]pyrimidin-4-yl]amino]-3-methyl-phenyl]prop-2-enamide, SULFATE ION | 著者 | Chen, X, Dai, S, Zhou, Z, Chen, Y. | 登録日 | 2019-03-26 | 公開日 | 2020-05-06 | 最終更新日 | 2023-11-22 | 実験手法 | X-RAY DIFFRACTION (1.601 Å) | 主引用文献 | Development of a Potent and Specific FGFR4 Inhibitor for the Treatment of Hepatocellular Carcinoma. J.Med.Chem., 63, 2020
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8OF2
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![BU of 8of2 by Molmil](/molmil-images/mine/8of2) | Trypanosoma brucei pteridine reductase 1 (TbPTR1) in complex with 2,4,6 triamminopyrimidine (TAP) | 分子名称: | 1,2-ETHANEDIOL, ACETATE ION, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | 著者 | Tassone, G, Landi, G, Mangani, S, Pozzi, C. | 登録日 | 2023-03-13 | 公開日 | 2023-12-13 | 実験手法 | X-RAY DIFFRACTION (1.48 Å) | 主引用文献 | The discovery of aryl-2-nitroethyl triamino pyrimidines as anti-Trypanosoma brucei agents. Eur.J.Med.Chem., 264, 2023
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