7QVZ
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![BU of 7qvz by Molmil](/molmil-images/mine/7qvz) | ARUK3001043_Notum | 分子名称: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ... | 著者 | Zhao, Y, Hillier, J, Willis, N.J, Mahy, W, Fish, P, Jones, E.Y. | 登録日 | 2022-01-24 | 公開日 | 2022-05-04 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.47 Å) | 主引用文献 | Structure Activity Analysis of Notum Fragment Screen Hits with Development To Be Published
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4E47
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![BU of 4e47 by Molmil](/molmil-images/mine/4e47) | SET7/9 in complex with inhibitor (R)-(3-(3-cyanophenyl)-1-oxo-1-(pyrrolidin-1-yl)propan-2-yl)-1,2,3,4-tetrahydroisoquinoline-6- sulfonamide and S-adenosylmethionine | 分子名称: | (R)-(3-(3-cyanophenyl)-1-oxo-1-(pyrrolidin-1-yl)propan-2-yl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide, BETA-MERCAPTOETHANOL, Histone-lysine N-methyltransferase SETD7, ... | 著者 | Walker, J.R, Ouyang, H, Dong, A, Fish, P, Cook, A, Barsyte, D, Vedadi, M, Tatlock, J, Owen, D, Bunnage, M, Bountra, C, Weigelt, J, Edwards, A.M, Arrowsmith, C.H, Brown, P.J, Structural Genomics Consortium (SGC) | 登録日 | 2012-03-12 | 公開日 | 2012-03-28 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Setd7 in Complex with Inhibitor and SAM To be Published
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7B3X
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![BU of 7b3x by Molmil](/molmil-images/mine/7b3x) | Notum complex with ARUK3003748 | 分子名称: | 6-(m-tolylthio)-[1,2,4]triazolo[4,3-b]pyridazin-3(2H)-one, DIMETHYL SULFOXIDE, Palmitoleoyl-protein carboxylesterase NOTUM, ... | 著者 | Fish, P, Jones, E.Y. | 登録日 | 2020-12-01 | 公開日 | 2021-12-08 | 最終更新日 | 2024-02-07 | 実験手法 | X-RAY DIFFRACTION (1.34 Å) | 主引用文献 | Virtual Screening Directly Identifies New Fragment-Sized Inhibitors of Carboxylesterase Notum with Nanomolar Activity. J.Med.Chem., 65, 2022
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7B45
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![BU of 7b45 by Molmil](/molmil-images/mine/7b45) | Notum complex with ARUK3003934 | 分子名称: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 6-(3-methylsulfanylphenyl)sulfanyl-2~{H}-[1,2,4]triazolo[4,3-b]pyridazin-3-one, ... | 著者 | Fish, P, Jones, E.Y. | 登録日 | 2020-12-02 | 公開日 | 2022-01-12 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.38 Å) | 主引用文献 | Virtual Screening Directly Identifies New Fragment-Sized Inhibitors of Carboxylesterase Notum with Nanomolar Activity. J.Med.Chem., 65, 2022
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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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5T4U
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![BU of 5t4u by Molmil](/molmil-images/mine/5t4u) | Crystal structure of the bromodomain of human BRPF1 in complex with a quinolinone ligand | 分子名称: | 1-METHYLQUINOLIN-2(1H)-ONE, NITRATE ION, Peregrin | 著者 | Tallant, C, Igoe, N, Bayle, E.D, Nunez-Alonso, G, Newman, J.A, Mathea, S, Savitsky, P, Fedorov, O, Brennan, P.E, Muller, S, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Fish, P, Knapp, S, Structural Genomics Consortium (SGC) | 登録日 | 2016-08-30 | 公開日 | 2017-02-08 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | 主引用文献 | Design of a Biased Potent Small Molecule Inhibitor of the Bromodomain and PHD Finger-Containing (BRPF) Proteins Suitable for Cellular and in Vivo Studies. J. Med. Chem., 60, 2017
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5T4V
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![BU of 5t4v by Molmil](/molmil-images/mine/5t4v) | Crystal structure of the bromodomain of human BRPF1 in complex with NI-48 ligand | 分子名称: | 1,2-ETHANEDIOL, 4-cyano-N-(7-methoxy-1,4-dimethyl-2-oxo-1,2-dihydroquinolin-6-yl)benzene-1-sulfonamide, FORMIC ACID, ... | 著者 | Tallant, C, Igoe, N, Bayle, E.D, Nunez-Alonso, G, Newman, J.A, Mathea, S, Savitsky, P, Fedorov, O, Brennan, P.E, Muller, S, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Fish, P, Knapp, S, Structural Genomics Consortium (SGC) | 登録日 | 2016-08-30 | 公開日 | 2017-02-08 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | 主引用文献 | Design of a Biased Potent Small Molecule Inhibitor of the Bromodomain and PHD Finger-Containing (BRPF) Proteins Suitable for Cellular and in Vivo Studies. J. Med. Chem., 60, 2017
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5MYG
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![BU of 5myg by Molmil](/molmil-images/mine/5myg) | Crystal structure of the bromodomain of human BRPF1 in complex with NI-57 chemical probe | 分子名称: | 4-cyano-~{N}-(1,3-dimethyl-2-oxidanylidene-quinolin-6-yl)-2-methoxy-benzenesulfonamide, Peregrin | 著者 | Tallant, C, Igoe, N, Bayle, E.D, Krojer, T, Nunez-Alonso, G, Kopec, J, Fitzpatrick, F, Savitsky, P, Fedorov, O, Brennan, P.E, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Muller, S, Fish, P, Knapp, S, Structural Genomics Consortium (SGC) | 登録日 | 2017-01-26 | 公開日 | 2017-08-09 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | Design of a Chemical Probe for the Bromodomain and Plant Homeodomain Finger-Containing (BRPF) Family of Proteins. J. Med. Chem., 60, 2017
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4E96
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![BU of 4e96 by Molmil](/molmil-images/mine/4e96) | Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor PFi-1 | 分子名称: | 1,2-ETHANEDIOL, 2-methoxy-N-(3-methyl-2-oxo-1,2,3,4-tetrahydroquinazolin-6-yl)benzenesulfonamide, Bromodomain-containing protein 4, ... | 著者 | Filippakopoulos, P, Picaud, S, Felletar, I, Fedorov, O, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Weigelt, J, Fish, P, Bunnage, M, Owen, D, Knapp, S, Cook, A, Structural Genomics Consortium (SGC) | 登録日 | 2012-03-20 | 公開日 | 2012-04-18 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (1.92 Å) | 主引用文献 | Identification of a chemical probe for bromo and extra C-terminal bromodomain inhibition through optimization of a fragment-derived hit. J.Med.Chem., 55, 2012
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7B4X
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![BU of 7b4x by Molmil](/molmil-images/mine/7b4x) | Notum complex with ARUK3002697 | 分子名称: | 1,2-ETHANEDIOL, 6-(4-methylphenyl)sulfanyl-2~{H}-[1,2,4]triazolo[4,3-b]pyridazin-3-one, DIMETHYL SULFOXIDE, ... | 著者 | Jones, E.Y, Fish, P. | 登録日 | 2020-12-02 | 公開日 | 2022-01-12 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.24 Å) | 主引用文献 | Structural Analysis and Development of Notum Fragment Screening Hits. Acs Chem Neurosci, 13, 2022
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8BT7
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![BU of 8bt7 by Molmil](/molmil-images/mine/8bt7) | Notum Inhibitor ARUK3004903 | 分子名称: | 1,2-ETHANEDIOL, 1-[3,4-bis(chloranyl)-5-methyl-indol-1-yl]ethanone, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | 著者 | Zhao, Y, Jones, E.Y, Fish, P. | 登録日 | 2022-11-28 | 公開日 | 2022-12-14 | 最終更新日 | 2023-06-28 | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | 主引用文献 | Designed switch from covalent to non-covalent inhibitors of carboxylesterase Notum activity. Eur.J.Med.Chem., 251, 2023
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8BTC
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![BU of 8btc by Molmil](/molmil-images/mine/8btc) | Notum Inhibitor ARUK3004558 | 分子名称: | 1,2-ETHANEDIOL, 1-[4,5-bis(chloranyl)-2,3-dihydroindol-1-yl]ethanone, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | 著者 | Zhao, Y, Jones, E.Y, Fish, P. | 登録日 | 2022-11-28 | 公開日 | 2022-12-14 | 最終更新日 | 2023-06-28 | 実験手法 | X-RAY DIFFRACTION (1.54 Å) | 主引用文献 | Designed switch from covalent to non-covalent inhibitors of carboxylesterase Notum activity. Eur.J.Med.Chem., 251, 2023
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8BT5
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![BU of 8bt5 by Molmil](/molmil-images/mine/8bt5) | Notum Inhibitor ARUK3004877 | 分子名称: | 1,2-ETHANEDIOL, 1-(4-fluoranylspiro[2~{H}-indole-3,1'-cyclobutane]-1-yl)ethanone, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | 著者 | Zhao, Y, Jones, E.Y, Fish, P. | 登録日 | 2022-11-27 | 公開日 | 2022-12-14 | 最終更新日 | 2023-06-28 | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | 主引用文献 | Designed switch from covalent to non-covalent inhibitors of carboxylesterase Notum activity. Eur.J.Med.Chem., 251, 2023
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8BTI
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![BU of 8bti by Molmil](/molmil-images/mine/8bti) | Notum Inhibitor ARUK3004556 | 分子名称: | 1,2-ETHANEDIOL, 1-(4-chloranylindol-1-yl)-2-methoxy-ethanone, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | 著者 | Zhao, Y, Jones, E.Y, Fish, P. | 登録日 | 2022-11-28 | 公開日 | 2022-12-14 | 最終更新日 | 2023-06-28 | 実験手法 | X-RAY DIFFRACTION (1.31 Å) | 主引用文献 | Designed switch from covalent to non-covalent inhibitors of carboxylesterase Notum activity. Eur.J.Med.Chem., 251, 2023
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8BSQ
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![BU of 8bsq by Molmil](/molmil-images/mine/8bsq) | Notum Inhibitor ARUK3006561 | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, Palmitoleoyl-protein carboxylesterase NOTUM, ... | 著者 | Zhao, Y, Jones, E.Y, Fish, P. | 登録日 | 2022-11-26 | 公開日 | 2022-12-14 | 最終更新日 | 2023-06-28 | 実験手法 | X-RAY DIFFRACTION (1.45 Å) | 主引用文献 | Designed switch from covalent to non-covalent inhibitors of carboxylesterase Notum activity. Eur.J.Med.Chem., 251, 2023
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8BSP
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![BU of 8bsp by Molmil](/molmil-images/mine/8bsp) | Notum Inhibitor ARUK3006560 | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, Palmitoleoyl-protein carboxylesterase NOTUM, ... | 著者 | Zhao, Y, Jones, E.Y, Fish, P. | 登録日 | 2022-11-26 | 公開日 | 2022-12-14 | 最終更新日 | 2023-06-28 | 実験手法 | X-RAY DIFFRACTION (1.55 Å) | 主引用文献 | Designed switch from covalent to non-covalent inhibitors of carboxylesterase Notum activity. Eur.J.Med.Chem., 251, 2023
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8BSR
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![BU of 8bsr by Molmil](/molmil-images/mine/8bsr) | Notum Inhibitor ARUK3006562 | 分子名称: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ... | 著者 | Zhao, Y, Jones, E.Y, Fish, P. | 登録日 | 2022-11-26 | 公開日 | 2022-12-14 | 最終更新日 | 2023-06-28 | 実験手法 | X-RAY DIFFRACTION (1.45 Å) | 主引用文献 | Designed switch from covalent to non-covalent inhibitors of carboxylesterase Notum activity. Eur.J.Med.Chem., 251, 2023
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8BT2
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![BU of 8bt2 by Molmil](/molmil-images/mine/8bt2) | Notum Inhibitor ARUK3004876 | 分子名称: | 1,2-ETHANEDIOL, 1-[5-chloranyl-4-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethanone, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | 著者 | Zhao, Y, Jones, E.Y, Fish, P. | 登録日 | 2022-11-27 | 公開日 | 2022-12-14 | 最終更新日 | 2023-06-28 | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | 主引用文献 | Designed switch from covalent to non-covalent inhibitors of carboxylesterase Notum activity. Eur.J.Med.Chem., 251, 2023
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8BTE
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![BU of 8bte by Molmil](/molmil-images/mine/8bte) | Notum Inhibitor ARUK3004470 | 分子名称: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ... | 著者 | Zhao, Y, Jones, E.Y, Fish, P. | 登録日 | 2022-11-28 | 公開日 | 2022-12-14 | 最終更新日 | 2023-06-28 | 実験手法 | X-RAY DIFFRACTION (1.62 Å) | 主引用文献 | Designed switch from covalent to non-covalent inhibitors of carboxylesterase Notum activity. Eur.J.Med.Chem., 251, 2023
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8BT0
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![BU of 8bt0 by Molmil](/molmil-images/mine/8bt0) | Notum Inhibitor ARUK3005518 | 分子名称: | (3~{a}~{S})-2,2-bis(fluoranyl)-3~{a},4-dihydro-3~{H}-pyrrolo[1,2-a]indol-1-one, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | 著者 | Zhao, Y, Jones, E.Y, Fish, P. | 登録日 | 2022-11-27 | 公開日 | 2022-12-14 | 最終更新日 | 2023-06-28 | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | 主引用文献 | Designed switch from covalent to non-covalent inhibitors of carboxylesterase Notum activity. Eur.J.Med.Chem., 251, 2023
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8BSZ
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![BU of 8bsz by Molmil](/molmil-images/mine/8bsz) | Notum Inhibitor ARUK3005522 | 分子名称: | (3~{a}~{R})-2,3,3~{a},4-tetrahydropyrrolo[1,2-a]indol-1-one, 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | 著者 | Zhao, Y, Jones, E.Y, Fish, P. | 登録日 | 2022-11-27 | 公開日 | 2022-12-14 | 最終更新日 | 2023-06-28 | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | 主引用文献 | Designed switch from covalent to non-covalent inhibitors of carboxylesterase Notum activity. Eur.J.Med.Chem., 251, 2023
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8BTA
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![BU of 8bta by Molmil](/molmil-images/mine/8bta) | Notum Inhibitor ARUK3004308 | 分子名称: | 1,2-ETHANEDIOL, 1-(4-chloranyl-2,3-dihydroindol-1-yl)ethanone, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | 著者 | Zhao, Y, Jones, E.Y, Fish, P. | 登録日 | 2022-11-28 | 公開日 | 2022-12-14 | 最終更新日 | 2023-06-28 | 実験手法 | X-RAY DIFFRACTION (1.34 Å) | 主引用文献 | Designed switch from covalent to non-covalent inhibitors of carboxylesterase Notum activity. Eur.J.Med.Chem., 251, 2023
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8BTH
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![BU of 8bth by Molmil](/molmil-images/mine/8bth) | Notum Inhibitor ARUK3004552 | 分子名称: | 1,2-ETHANEDIOL, 1-(2,3-dihydroindol-1-yl)prop-2-en-1-one, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | 著者 | Zhao, Y, Jones, E.Y, Fish, P. | 登録日 | 2022-11-28 | 公開日 | 2022-12-14 | 最終更新日 | 2023-06-28 | 実験手法 | X-RAY DIFFRACTION (1.3 Å) | 主引用文献 | Designed switch from covalent to non-covalent inhibitors of carboxylesterase Notum activity. Eur.J.Med.Chem., 251, 2023
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