4GG5
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![BU of 4gg5 by Molmil](/molmil-images/mine/4gg5) | Crystal structure of CMET in complex with novel inhibitor | 分子名称: | 3-(4-methylpiperazin-1-yl)-N-(3-nitrobenzyl)-7-(trifluoromethyl)quinolin-5-amine, Hepatocyte growth factor receptor | 著者 | Liu, Q.F, Chen, T.T, Xu, Y.C. | 登録日 | 2012-08-05 | 公開日 | 2012-10-03 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (2.423 Å) | 主引用文献 | Multisubstituted quinoxalines and pyrido[2,3-d]pyrimidines: Synthesis and SAR study as tyrosine kinase c-Met inhibitors. Bioorg.Med.Chem.Lett., 22, 2012
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7ML5
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![BU of 7ml5 by Molmil](/molmil-images/mine/7ml5) | Structure of the Starch Branching Enzyme I (BEI) complexed with maltododecaose from Oryza sativa L | 分子名称: | Isoform 2 of 1,4-alpha-glucan-branching enzyme, chloroplastic/amyloplastic, alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose, ... | 著者 | Nayebi Gavgani, H, Fawaz, R, Geiger, J.H. | 登録日 | 2021-04-27 | 公開日 | 2021-11-17 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (2.35 Å) | 主引用文献 | A structural explanation for the mechanism and specificity of plant branching enzymes I and IIb. J.Biol.Chem., 298, 2021
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6L7Z
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![BU of 6l7z by Molmil](/molmil-images/mine/6l7z) | Solution NMR structure of the N-terminal immunoglobulin variable domain of BTNL2 | 分子名称: | Butyrophilin-like protein 2 | 著者 | Basak, A.J, Lee, W, Samanta, D, De, S. | 登録日 | 2019-11-03 | 公開日 | 2020-10-14 | 最終更新日 | 2023-06-14 | 実験手法 | SOLUTION NMR | 主引用文献 | Structural Insights into N-terminal IgV Domain of BTNL2, a T Cell Inhibitory Molecule, Suggests a Non-canonical Binding Interface for Its Putative Receptors. J.Mol.Biol., 432, 2020
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4GG7
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![BU of 4gg7 by Molmil](/molmil-images/mine/4gg7) | Crystal structure of cMET in complex with novel inhibitor | 分子名称: | Hepatocyte growth factor receptor, N-(3-nitrobenzyl)-6-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]-2-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-amine | 著者 | Liu, Q.F, Chen, T.T, Xu, Y.C. | 登録日 | 2012-08-06 | 公開日 | 2012-10-03 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (2.27 Å) | 主引用文献 | Multisubstituted quinoxalines and pyrido[2,3-d]pyrimidines: Synthesis and SAR study as tyrosine kinase c-Met inhibitors. Bioorg.Med.Chem.Lett., 22, 2012
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4B77
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![BU of 4b77 by Molmil](/molmil-images/mine/4b77) | Aminoimidazoles as BACE-1 Inhibitors: From De Novo Design to Ab- lowering in Brain | 分子名称: | (5R)-5-(4-methoxyphenyl)-5-(3-pyrimidin-5-ylphenyl)-3,4-dihydropyrrol-2-amine, BETA-SECRETASE 1, DIMETHYL SULFOXIDE | 著者 | Gravenfors, Y, Blid, J, Ginman, T, Karlstrom, S, Kihlstrom, J, Kolmodin, K, Lindstrom, J, Berg, S, Kieseritzky, F, Slivo, C, Swahn, B, Viklund, J, Olsson, L, Johansson, P, Eketjall, S, Falting, J, Jeppsson, F, Stromberg, K, Janson, J, Rahm, F. | 登録日 | 2012-08-16 | 公開日 | 2013-06-26 | 最終更新日 | 2013-07-03 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Core Refinement Toward Permeable Beta-Secretase (Bace-1) Inhibitors with Low Herg Activity. J.Med.Chem., 56, 2013
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4B70
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![BU of 4b70 by Molmil](/molmil-images/mine/4b70) | Aminoimidazoles as BACE-1 Inhibitors: From De Novo Design to Ab- lowering in Brain | 分子名称: | (2S)-2-[3-(3-chlorophenyl)phenyl]-2-methyl-5,6-dihydro-1,3-oxazin-4-amine, BETA-SECRETASE 1 | 著者 | Gravenfors, Y, Blid, J, Ginman, T, Karlstrom, S, Kihlstrom, J, Kolmodin, K, Lindstrom, J, Berg, S, Kieseritzky, F, Slivo, C, Swahn, B, Viklund, J, Olsson, L, Johansson, P, Eketjall, S, Falting, J, Jeppsson, F, Stromberg, K, Janson, J, Rahm, F. | 登録日 | 2012-08-16 | 公開日 | 2013-06-26 | 最終更新日 | 2013-07-03 | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | 主引用文献 | Core Refinement Toward Permeable Beta-Secretase (Bace-1) Inhibitors with Low Herg Activity. J.Med.Chem., 56, 2013
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7SMU
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![BU of 7smu by Molmil](/molmil-images/mine/7smu) | Crystal Structure of Consomatin-Ro1 | 分子名称: | 3,6,9,12,15,18,21,24,27,30,33,36,39,42,45-pentadecaoxaoctatetracontane-1,48-diol, Consomatin-Ro1 | 著者 | Ramiro, I.B.L, Whitby, F.G, Hill, C.P, Safavi-Hemami, H, Concepcion, G.P, Olivera, B.M. | 登録日 | 2021-10-26 | 公開日 | 2022-04-13 | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | 主引用文献 | Somatostatin venom analogs evolved by fish-hunting cone snails: From prey capture behavior to identifying drug leads. Sci Adv, 8, 2022
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7RWN
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![BU of 7rwn by Molmil](/molmil-images/mine/7rwn) | Crystal Structure of BPTF bromodomain in complex with 4-chloro-5-{4-[(dimethylamino)methyl]anilino}-2-methylpyridazin-3(2H)-one | 分子名称: | 1,2-ETHANEDIOL, 4-chloro-5-{4-[(dimethylamino)methyl]anilino}-2-methylpyridazin-3(2H)-one, Nucleosome-remodeling factor subunit BPTF | 著者 | Zahid, H, Buchholz, C, Johnson, J.A, Shi, K, Aihara, H, Pomerantz, W.C.K. | 登録日 | 2021-08-20 | 公開日 | 2022-08-24 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.39 Å) | 主引用文献 | New Design Rules for Developing Potent Cell-Active Inhibitors of the Nucleosome Remodeling Factor (NURF) via BPTF Bromodomain Inhibition. J.Med.Chem., 64, 2021
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7RWP
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![BU of 7rwp by Molmil](/molmil-images/mine/7rwp) | Crystal Structure of BPTF bromodomain in complex with 5-[4-(aminomethyl)anilino]-4-chloro-2-methylpyridazin-3(2H)-one | 分子名称: | 5-[4-(aminomethyl)anilino]-4-chloro-2-methylpyridazin-3(2H)-one, CALCIUM ION, Nucleosome-remodeling factor subunit BPTF | 著者 | Zahid, H, Buchholz, C, Johnson, J.A, Shi, K, Aihara, H, Pomerantz, W.C.K. | 登録日 | 2021-08-20 | 公開日 | 2022-08-24 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.73 Å) | 主引用文献 | New Design Rules for Developing Potent Cell-Active Inhibitors of the Nucleosome Remodeling Factor (NURF) via BPTF Bromodomain Inhibition. J.Med.Chem., 64, 2021
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7RWQ
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![BU of 7rwq by Molmil](/molmil-images/mine/7rwq) | Crystal Structure of BPTF bromodomain in complex with 4-chloro-2-methyl-5-[(1,2,3,4-tetrahydroisoquinolin-6-yl)amino]pyridazin-3(2H)-one | 分子名称: | 4-chloro-2-methyl-5-[(1,2,3,4-tetrahydroisoquinolin-6-yl)amino]pyridazin-3(2H)-one, CALCIUM ION, Nucleosome-remodeling factor subunit BPTF | 著者 | Zahid, H, Buchholz, C, Johnson, J.A, Shi, K, Aihara, H, Pomerantz, W.C.K. | 登録日 | 2021-08-20 | 公開日 | 2022-08-24 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | New Design Rules for Developing Potent Cell-Active Inhibitors of the Nucleosome Remodeling Factor (NURF) via BPTF Bromodomain Inhibition. J.Med.Chem., 64, 2021
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7RWO
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![BU of 7rwo by Molmil](/molmil-images/mine/7rwo) | Crystal Structure of BPTF bromodomain in complex with 4-chloro-2-methyl-5-[(1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyridazin-3(2H)-one | 分子名称: | 1,2-ETHANEDIOL, 4-chloro-2-methyl-5-[(1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyridazin-3(2H)-one, Nucleosome-remodeling factor subunit BPTF | 著者 | Zahid, H, Buchholz, C, Johnson, J.A, Shi, K, Aihara, H, Pomerantz, W.C.K. | 登録日 | 2021-08-20 | 公開日 | 2022-08-24 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.58 Å) | 主引用文献 | New Design Rules for Developing Potent Cell-Active Inhibitors of the Nucleosome Remodeling Factor (NURF) via BPTF Bromodomain Inhibition. J.Med.Chem., 64, 2021
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8CU0
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![BU of 8cu0 by Molmil](/molmil-images/mine/8cu0) | 12-mer DNA structure of ExBIM bound to RNaseH -modified DDD | 分子名称: | 1,2-ETHANEDIOL, DNA (5'-D(*CP*GP*GP*GP*CP*AP*TP*GP*(OWR)P*CP*CP*G)-3'), GLYCEROL, ... | 著者 | Pallan, P.S, Egli, M. | 登録日 | 2022-05-16 | 公開日 | 2022-08-31 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.74 Å) | 主引用文献 | Conformation and Pairing Properties of an O 6 -Methyl-2'-deoxyguanosine-Directed Benzimidazole Nucleoside Analog in Duplex DNA. Chem.Res.Toxicol., 35, 2022
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8CTY
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![BU of 8cty by Molmil](/molmil-images/mine/8cty) | 12-mer DNA structure of ExBIM bound to RNase-H | 分子名称: | 1,2-ETHANEDIOL, ACETATE ION, CHLORIDE ION, ... | 著者 | Pallan, P.S, Egli, M. | 登録日 | 2022-05-16 | 公開日 | 2022-08-31 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | Conformation and Pairing Properties of an O 6 -Methyl-2'-deoxyguanosine-Directed Benzimidazole Nucleoside Analog in Duplex DNA. Chem.Res.Toxicol., 35, 2022
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4B72
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![BU of 4b72 by Molmil](/molmil-images/mine/4b72) | Aminoimidazoles as BACE-1 Inhibitors: From De Novo Design to Ab- lowering in Brain | 分子名称: | (6R)-6-(4-methoxyphenyl)-2-methyl-6-(3-pyrimidin-5-ylphenyl)pyrrolo[3,4-d][1,3]thiazol-4-amine, BETA-SECRETASE 1 | 著者 | Gravenfors, Y, Blid, J, Ginman, T, Karlstrom, S, Kihlstrom, J, Kolmodin, K, Lindstrom, J, Berg, S, Kieseritzky, F, Slivo, C, Swahn, B, Viklund, J, Olsson, L, Johansson, P, Eketjall, S, Falting, J, Jeppsson, F, Stromberg, K, Janson, J, Rahm, F. | 登録日 | 2012-08-16 | 公開日 | 2013-06-26 | 最終更新日 | 2013-07-03 | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | 主引用文献 | Core Refinement Toward Permeable Beta-Secretase (Bace-1) Inhibitors with Low Herg Activity. J.Med.Chem., 56, 2013
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8CTZ
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![BU of 8ctz by Molmil](/molmil-images/mine/8ctz) | 12-mer DNA structure of ExBIM & O6Me-G bound to RNase-H | 分子名称: | 1,2-ETHANEDIOL, ACETATE ION, DNA (5'-D(*CP*GP*CP*(6OG)P*AP*AP*TP*TP*(OWR)P*GP*CP*G)-3'), ... | 著者 | Pallan, P.S, Egli, M. | 登録日 | 2022-05-16 | 公開日 | 2022-08-31 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (2.32 Å) | 主引用文献 | Conformation and Pairing Properties of an O 6 -Methyl-2'-deoxyguanosine-Directed Benzimidazole Nucleoside Analog in Duplex DNA. Chem.Res.Toxicol., 35, 2022
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7B2Z
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![BU of 7b2z by Molmil](/molmil-images/mine/7b2z) | Notum complex with ARUK3003907 | 分子名称: | DIMETHYL SULFOXIDE, Palmitoleoyl-protein carboxylesterase NOTUM, SULFATE ION, ... | 著者 | Zhao, Y, Jone, E.Y. | 登録日 | 2020-11-28 | 公開日 | 2021-08-04 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.24 Å) | 主引用文献 | Structural Insights into Notum Covalent Inhibition. J.Med.Chem., 64, 2021
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7ARG
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![BU of 7arg by Molmil](/molmil-images/mine/7arg) | Notum in complex with ARUK3002704 | 分子名称: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ... | 著者 | Zhao, Y, Jones, E.Y. | 登録日 | 2020-10-24 | 公開日 | 2021-08-04 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.24 Å) | 主引用文献 | Structural Insights into Notum Covalent Inhibition. J.Med.Chem., 64, 2021
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7B37
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![BU of 7b37 by Molmil](/molmil-images/mine/7b37) | Notum complex with ARUK3003718 | 分子名称: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(2,3-dihydroindol-1-yl)-4-oxidanylidene-butanoic acid, ... | 著者 | Zhao, Y, Jone, E.Y. | 登録日 | 2020-11-28 | 公開日 | 2021-08-04 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.34 Å) | 主引用文献 | Structural Insights into Notum Covalent Inhibition. J.Med.Chem., 64, 2021
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7B2V
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![BU of 7b2v by Molmil](/molmil-images/mine/7b2v) | Notum complex with ARUK3003906 | 分子名称: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ... | 著者 | Zhao, Y, Jone, E.Y. | 登録日 | 2020-11-28 | 公開日 | 2021-08-04 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.24 Å) | 主引用文献 | Structural Insights into Notum Covalent Inhibition. J.Med.Chem., 64, 2021
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7B2Y
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![BU of 7b2y by Molmil](/molmil-images/mine/7b2y) | Notum complex with ARUK3003910 | 分子名称: | 1,2-ETHANEDIOL, 2,2-bis(fluoranyl)ethyl 4-(2,3-dihydroindol-1-yl)-4-oxidanylidene-butanoate, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | 著者 | Zhao, Y, Jone, E.Y. | 登録日 | 2020-11-28 | 公開日 | 2021-08-04 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.23 Å) | 主引用文献 | Structural Insights into Notum Covalent Inhibition. J.Med.Chem., 64, 2021
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7B3F
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![BU of 7b3f by Molmil](/molmil-images/mine/7b3f) | Notum S232A in complex with ARUK3003718 | 分子名称: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(2,3-dihydroindol-1-yl)-4-oxidanylidene-butanoic acid, ... | 著者 | Zhao, Y, Jone, E.Y. | 登録日 | 2020-11-30 | 公開日 | 2021-08-04 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.39 Å) | 主引用文献 | Structural Insights into Notum Covalent Inhibition. J.Med.Chem., 64, 2021
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3IB2
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![BU of 3ib2 by Molmil](/molmil-images/mine/3ib2) | structure of the complex of C-terminal half (C-lobe) of bovine lactoferrin with alpha-methyl-4-(2-methylpropyl) benzene acetic acid | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CARBONATE ION, FE (III) ION, ... | 著者 | Mir, R, Vikram, G, Kumar, R.P, Sinha, M, Singh, N, Sharma, S, Kaur, P, Singh, T.P. | 登録日 | 2009-07-15 | 公開日 | 2009-07-28 | 最終更新日 | 2023-11-01 | 実験手法 | X-RAY DIFFRACTION (2.29 Å) | 主引用文献 | The structural basis for the prevention of nonsteroidal antiinflammatory drug-induced gastrointestinal tract damage by the C-lobe of bovine colostrum lactoferrin. Biophys.J., 97, 2009
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2YLM
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7B3I
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![BU of 7b3i by Molmil](/molmil-images/mine/7b3i) | Notum complex with ARUK3003776 | 分子名称: | 1,2-ETHANEDIOL, 3-(3-chlorophenyl)sulfanyl-1$l^{4},2,7,8-tetrazabicyclo[4.3.0]nona-1(6),2,4,7-tetraen-9-one, DIMETHYL SULFOXIDE, ... | 著者 | Zhao, Y, Jones, E.Y, Fish, P. | 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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7B3H
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![BU of 7b3h by Molmil](/molmil-images/mine/7b3h) | Notum complex with ARUK3003909 | 分子名称: | 1,2-ETHANEDIOL, 6-((3-(trifluoromethoxy)phenyl)thio)-[1,2,4]triazolo[4,3-b]pyridazin-3(2H)-one, DIMETHYL SULFOXIDE, ... | 著者 | Zhao, Y, Jones, E.Y, Fish, P. | 登録日 | 2020-11-30 | 公開日 | 2021-12-08 | 最終更新日 | 2024-02-07 | 実験手法 | X-RAY DIFFRACTION (1.28 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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