5FON
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![BU of 5fon by Molmil](/molmil-images/mine/5fon) | Crystal structure of the Cryptosporidium muris cytosolic leucyl-tRNA synthetase editing domain (apo structure) | 分子名称: | LEUCYL-TRNA SYNTHETASE | 著者 | Palencia, A, Liu, R.J, Lukarska, M, Gut, J, Bougdour, A, Touquet, B, Wang, E.D, Alley, M.R.K, Rosenthal, P.J, Hakimi, M.A, Cusack, S. | 登録日 | 2015-11-24 | 公開日 | 2016-08-03 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | 主引用文献 | Cryptosporidium and Toxoplasma Parasites are Inhibited by a Benzoxaborole Targeting Leucyl-tRNA Synthetase. Antimicrob.Agents Chemother., 60, 2016
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8HEW
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![BU of 8hew by Molmil](/molmil-images/mine/8hew) | Potato 14-3-3 St14f | 分子名称: | 14-3-3 protein, StFDL1 peptide | 著者 | Taoka, K, Kawahara, I, Shinya, S, Harada, K, Muranaka, T, Furuita, K, Nakagawa, A, Fujiwara, T, Tsuji, H, Kojima, C. | 登録日 | 2022-11-08 | 公開日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (2.59 Å) | 主引用文献 | Multifunctional chemical inhibitors of the florigen activation complex discovered by structure-based high-throughput screening. Plant J., 112, 2022
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5XWD
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![BU of 5xwd by Molmil](/molmil-images/mine/5xwd) | Crystal structure of the complex of 059-152-Fv and EGFR-ECD | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-3)-[2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-6)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Epidermal growth factor receptor, ... | 著者 | Matsuda, T, Ito, T, Shirouzu, M. | 登録日 | 2017-06-29 | 公開日 | 2018-02-28 | 最終更新日 | 2023-11-22 | 実験手法 | X-RAY DIFFRACTION (2.894 Å) | 主引用文献 | Cell-free synthesis of functional antibody fragments to provide a structural basis for antibody-antigen interaction PLoS ONE, 13, 2018
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7CN9
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![BU of 7cn9 by Molmil](/molmil-images/mine/7cn9) | Cryo-EM structure of SARS-CoV-2 Spike ectodomain | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | 著者 | Ho, M, Chang, Y, Wang, C, Wu, Y, Huang, H, Chen, T, Lo, J.M, Chen, X, Ma, C. | 登録日 | 2020-07-30 | 公開日 | 2020-08-26 | 最終更新日 | 2021-03-10 | 実験手法 | ELECTRON MICROSCOPY (4.7 Å) | 主引用文献 | A Carbohydrate-Binding Protein from the Edible Lablab Beans Effectively Blocks the Infections of Influenza Viruses and SARS-CoV-2. Cell Rep, 32, 2020
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6WH3
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![BU of 6wh3 by Molmil](/molmil-images/mine/6wh3) | Capsid structure of Penaeus monodon metallodensovirus at pH 8.2 | 分子名称: | CALCIUM ION, Penaeus monodon metallodensovirus major capsid protein | 著者 | Penzes, J.J, Pham, H.T, Chipman, P, Bhattacharya, N, McKenna, R, Agbandje-McKenna, M, Tijssen, P. | 登録日 | 2020-04-07 | 公開日 | 2020-04-22 | 最終更新日 | 2024-03-06 | 実験手法 | ELECTRON MICROSCOPY (2.96 Å) | 主引用文献 | Molecular biology and structure of a novel penaeid shrimp densovirus elucidate convergent parvoviral host capsid evolution. Proc.Natl.Acad.Sci.USA, 117, 2020
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6WLC
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![BU of 6wlc by Molmil](/molmil-images/mine/6wlc) | Crystal Structure of NSP15 Endoribonuclease from SARS CoV-2 in the Complex with Uridine-5'-Monophosphate | 分子名称: | 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ACETATE ION, ... | 著者 | Kim, Y, Maltseva, N, Jedrzejczak, R, Endres, M, Chang, C, Godzik, A, Michalska, K, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | 登録日 | 2020-04-19 | 公開日 | 2020-04-29 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.82 Å) | 主引用文献 | Tipiracil binds to uridine site and inhibits Nsp15 endoribonuclease NendoU from SARS-CoV-2. Commun Biol, 4, 2021
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8HGK
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![BU of 8hgk by Molmil](/molmil-images/mine/8hgk) | Crystal structure of human ClpP in complex with ZK53 | 分子名称: | 4-[[3,5-bis(fluoranyl)phenyl]methyl]-N-[(4-bromophenyl)methyl]piperazine-1-carboxamide, ATP-dependent Clp protease proteolytic subunit, mitochondrial, ... | 著者 | Yang, C.-G, Gan, J.H, Zhou, L.-L. | 登録日 | 2022-11-14 | 公開日 | 2023-09-27 | 最終更新日 | 2024-04-17 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Selective activator of human ClpP triggers cell cycle arrest to inhibit lung squamous cell carcinoma. Nat Commun, 14, 2023
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5FA6
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![BU of 5fa6 by Molmil](/molmil-images/mine/5fa6) | wild type human CYPOR | 分子名称: | FLAVIN MONONUCLEOTIDE, FLAVIN-ADENINE DINUCLEOTIDE, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | 著者 | Xia, C, Marohnic, C, Panda, S, Masters, B.S, Kim, J.J.K. | 登録日 | 2015-12-11 | 公開日 | 2016-08-17 | 最終更新日 | 2024-03-06 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | Instability of the Human Cytochrome P450 Reductase A287P Variant Is the Major Contributor to Its Antley-Bixler Syndrome-like Phenotype. J.Biol.Chem., 291, 2016
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6WMI
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![BU of 6wmi by Molmil](/molmil-images/mine/6wmi) | ZNF410 zinc fingers 1-5 with 17 mer blunt DNA Oligonucleotide | 分子名称: | 1,2-ETHANEDIOL, DNA (5'-D(*CP*AP*CP*AP*TP*CP*CP*CP*AP*TP*AP*AP*TP*AP*AP*TP*G)-3'), DNA (5'-D(*CP*AP*TP*TP*AP*TP*TP*AP*TP*GP*GP*GP*AP*TP*GP*TP*G)-3'), ... | 著者 | Ren, R, Horton, J.R, Cheng, X. | 登録日 | 2020-04-21 | 公開日 | 2020-12-09 | 最終更新日 | 2024-03-06 | 実験手法 | X-RAY DIFFRACTION (2.75 Å) | 主引用文献 | ZNF410 Uniquely Activates the NuRD Component CHD4 to Silence Fetal Hemoglobin Expression. Mol.Cell, 81, 2021
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7UOH
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![BU of 7uoh by Molmil](/molmil-images/mine/7uoh) | PRMT5/MEP50 crystal structure with MTA and an achiral, class 1, non-atropisomeric inhibitor bound | 分子名称: | (2M)-2-[(4M)-4-{4-(aminomethyl)-1-oxo-8-[(2R)-oxolan-2-yl]-1,2-dihydrophthalazin-6-yl}-1-methyl-1H-pyrazol-5-yl]-1-benzothiophene-3-carbonitrile, 5'-DEOXY-5'-METHYLTHIOADENOSINE, Methylosome protein 50, ... | 著者 | Gunn, R.J, Thomas, N.C, Lawson, J.D, Ivetac, A, Kulyk, S, Smith, C.R, Marx, M.A. | 登録日 | 2022-04-12 | 公開日 | 2022-08-17 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | 主引用文献 | Design and evaluation of achiral, non-atropisomeric 4-(aminomethyl)phthalazin-1(2H)-one derivatives as novel PRMT5/MTA inhibitors. Bioorg.Med.Chem., 71, 2022
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7UGW
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![BU of 7ugw by Molmil](/molmil-images/mine/7ugw) | M. tuberculosis DNA gyrase cleavage core bound to DNA and evybactin | 分子名称: | DNA (46-MER), DNA gyrase subunit A, DNA gyrase subunit B, ... | 著者 | Hauk, G, Imai, Y, Lewis, K, Berger, J.M. | 登録日 | 2022-03-25 | 公開日 | 2022-08-17 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (3 Å) | 主引用文献 | Evybactin is a DNA gyrase inhibitor that selectively kills Mycobacterium tuberculosis. Nat.Chem.Biol., 18, 2022
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7CAK
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![BU of 7cak by Molmil](/molmil-images/mine/7cak) | SARS-CoV-2 S trimer with three RBD in the open state and complexed with three H014 Fab | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Heavy chain of H014 Fab, ... | 著者 | Zhe, L, Cao, L, Deng, Y, Sun, Y, Wang, N, Xie, L, Wang, Y, Rao, Z, Qin, C, Wang, X. | 登録日 | 2020-06-08 | 公開日 | 2020-09-23 | 最終更新日 | 2020-09-30 | 実験手法 | ELECTRON MICROSCOPY (3.58 Å) | 主引用文献 | Structural basis for neutralization of SARS-CoV-2 and SARS-CoV by a potent therapeutic antibody. Science, 369, 2020
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5T18
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![BU of 5t18 by Molmil](/molmil-images/mine/5t18) | Crystal structure of Bruton agammabulinemia tyrosine kinase complexed with BMS-986142 aka (2s)-6-fluoro-5-[3-(8-fluoro-1-methyl-2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-2-methylphenyl]-2-(2-hydroxypropan-2-yl)-2,3,4,9-tetrahydro-1h-carbazole-8-carboxamide | 分子名称: | 6-Fluoro-5-(R)-(3-(S)-(8-fluoro-1-methyl-2,4-dioxo-1,2-dihydroquinazolin-3(4H)-yl)-2-methylphenyl)-2-(S)-(2-hydroxypropan-2-yl)-2,3,4,9-tetrahydro-1H-carbazole-8-carboxamide, Tyrosine-protein kinase BTK | 著者 | Muckelbauer, J.K. | 登録日 | 2016-08-18 | 公開日 | 2017-03-08 | 最終更新日 | 2024-03-06 | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | 主引用文献 | Discovery of 6-Fluoro-5-(R)-(3-(S)-(8-fluoro-1-methyl-2,4-dioxo-1,2-dihydroquinazolin-3(4H)-yl)-2-methylphenyl)-2-(S)-(2-hydroxypropan-2-yl)-2,3,4,9-tetrahydro-1H-carbazole-8-carboxamide (BMS-986142): A Reversible Inhibitor of Bruton's Tyrosine Kinase (BTK) Conformationally Constrained by Two Locked Atropisomers. J. Med. Chem., 59, 2016
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5GOZ
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![BU of 5goz by Molmil](/molmil-images/mine/5goz) | |
5T1W
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![BU of 5t1w by Molmil](/molmil-images/mine/5t1w) | Aminomethyl-Derived Beta Secretase (BACE1) Inhibitors: Engaging Gly230 without an Anilide Functionality | 分子名称: | (4aR,6R,8aS)-8a-(2,4-difluoro-5-{[(2,2,2-trifluoroethyl)amino]methyl}phenyl)-6-(fluoromethyl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazin-2-amine, Beta-secretase 1, CHLORIDE ION, ... | 著者 | Parris, K.D, Vajdos, F. | 登録日 | 2016-08-22 | 公開日 | 2017-01-11 | 最終更新日 | 2017-01-25 | 実験手法 | X-RAY DIFFRACTION (2.96 Å) | 主引用文献 | Aminomethyl-Derived Beta Secretase (BACE1) Inhibitors: Engaging Gly230 without an Anilide Functionality. J. Med. Chem., 60, 2017
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5T1Z
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![BU of 5t1z by Molmil](/molmil-images/mine/5t1z) | Estrogen Receptor Alpha Ligand Binding Domain Y537S Mutant in Complex with Ethoxytriphenylethylene and GRIP Peptide | 分子名称: | 4,4'-[(1Z)-1-(4-ethoxyphenyl)but-1-ene-1,2-diyl]diphenol, Estrogen receptor, Nuclear receptor coactivator 2 | 著者 | Fanning, S.W, Rajan, S.S, Maximov, P.Y, Abderrahman, B.H, Surojeet, S, Fernandes, D.J, Fan, P, Curpan, R.F, Greene, G.L, Jordan, V.C. | 登録日 | 2016-08-22 | 公開日 | 2017-08-30 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (2.102 Å) | 主引用文献 | Endoxifen, 4-Hydroxytamoxifen and an Estrogenic Derivative Modulate Estrogen Receptor Complex Mediated Apoptosis in Breast Cancer. Mol. Pharmacol., 94, 2018
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6X1B
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![BU of 6x1b by Molmil](/molmil-images/mine/6x1b) | Crystal Structure of NSP15 Endoribonuclease from SARS CoV-2 in the Complex with the Product Nucleotide GpU. | 分子名称: | 1,2-ETHANEDIOL, DNA (5'-R(*GP*U)-3'), PHOSPHATE ION, ... | 著者 | Kim, Y, Maltseva, N, Jedrzejczak, R, Welk, L, Endres, M, Chang, C, Michalska, K, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | 登録日 | 2020-05-18 | 公開日 | 2020-05-27 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.97 Å) | 主引用文献 | Tipiracil binds to uridine site and inhibits Nsp15 endoribonuclease NendoU from SARS-CoV-2. Commun Biol, 4, 2021
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7UKV
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![BU of 7ukv by Molmil](/molmil-images/mine/7ukv) | Wild type EGFR in complex with Lazertinib (YH25448) | 分子名称: | Epidermal growth factor receptor, N-[5-{[(4P)-4-{4-[(dimethylamino)methyl]-3-phenyl-1H-pyrazol-1-yl}pyrimidin-2-yl]amino}-4-methoxy-2-(morpholin-4-yl)phenyl]propanamide | 著者 | Beyett, T.S, Pham, C, Eck, M.J, Heppner, D.E. | 登録日 | 2022-04-02 | 公開日 | 2022-11-23 | 最終更新日 | 2023-10-25 | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | 主引用文献 | Structural Basis for Inhibition of Mutant EGFR with Lazertinib (YH25448). Acs Med.Chem.Lett., 13, 2022
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5SWT
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![BU of 5swt by Molmil](/molmil-images/mine/5swt) | Crystal Structure of PI3Kalpha in complex with fragments 17 and 27 | 分子名称: | 3-fluoro-4-methoxyaniline, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform, ... | 著者 | Gabelli, S.B, Vogelstein, B, Miller, M.S, Amzel, L.M. | 登録日 | 2016-08-08 | 公開日 | 2017-02-15 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (3.49 Å) | 主引用文献 | Identification of allosteric binding sites for PI3K alpha oncogenic mutant specific inhibitor design. Bioorg. Med. Chem., 25, 2017
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7B12
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![BU of 7b12 by Molmil](/molmil-images/mine/7b12) | HUMAN IMMUNOPROTEASOME 20S PARTICLE IN COMPLEX WITH [2-(3-ethylphenyl)-1-[(2S)-3-phenyl-2-[(pyrazin-2-yl)formamido]propanamido]ethyl]boronic acid | 分子名称: | ((R)-2-(3-ethylphenyl)-1-((S)-3-phenyl-2-(pyrazine-2-carboxamido)propanamido)ethyl)boronic acid, Proteasome subunit alpha type-1, Proteasome subunit alpha type-2, ... | 著者 | Musil, D, Klein, M, Crosignani, S. | 登録日 | 2020-11-23 | 公開日 | 2021-12-01 | 最終更新日 | 2023-06-14 | 実験手法 | X-RAY DIFFRACTION (2.43 Å) | 主引用文献 | Structure-Based Optimization and Discovery of M3258, a Specific Inhibitor of the Immunoproteasome Subunit LMP7 ( beta 5i). J.Med.Chem., 64, 2021
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5H0G
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![BU of 5h0g by Molmil](/molmil-images/mine/5h0g) | Crystal structure of HCK complexed with a pyrrolo-pyrimidine inhibitor (S)-2-(((1r,4S)-4-(4-amino-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)cyclohexyl)amino)-N,4-dimethylpentanamide | 分子名称: | (2~{S})-2-[[4-[4-azanyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]amino]-~{N},4-dimethyl-pentanamide, Tyrosine-protein kinase HCK | 著者 | Tomabechi, Y, Kukimoto-Niino, M, Shirouzu, M. | 登録日 | 2016-10-04 | 公開日 | 2017-10-04 | 最終更新日 | 2023-11-15 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Activity cliff for 7-substituted pyrrolo-pyrimidine inhibitors of HCK explained in terms of predicted basicity of the amine nitrogen. Bioorg. Med. Chem., 25, 2017
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4HBK
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![BU of 4hbk by Molmil](/molmil-images/mine/4hbk) | Structure of the Aldose Reductase from Schistosoma japonicum | 分子名称: | Aldo-keto reductase family 1, member B4 (Aldose reductase) | 著者 | Liu, J, Cheng, J, Zhang, X, Yang, Z, Hu, W, Xu, Y. | 登録日 | 2012-09-28 | 公開日 | 2013-06-26 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | Aldose reductase from Schistosoma japonicum: crystallization and structure-based inhibitor screening for discovering antischistosomal lead compounds. Parasit Vectors, 6, 2013
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7U92
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![BU of 7u92 by Molmil](/molmil-images/mine/7u92) | SARS-CoV-2 Main Protease (Mpro) in Complex with ML1006a | 分子名称: | (1R,2S,5S)-N-{(2S,3R)-4-(azetidin-1-yl)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase, CHLORIDE ION | 著者 | Westberg, M, Fernandez, D, Lin, M.Z. | 登録日 | 2022-03-09 | 公開日 | 2023-09-06 | 最終更新日 | 2024-03-20 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | An orally bioavailable SARS-CoV-2 main protease inhibitor exhibits improved affinity and reduced sensitivity to mutations. Sci Transl Med, 16, 2024
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8HE7
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![BU of 8he7 by Molmil](/molmil-images/mine/8he7) | ADP-ribosyltransferase 1 (PARP1) catalytic domain bound to a quinazoline-2,4(1H,3H)-dione inhibitor | 分子名称: | 1-[[4-fluoranyl-3-(3-oxidanylidene-4-pentan-3-yl-piperazin-1-yl)carbonyl-phenyl]methyl]quinazoline-2,4-dione, Poly [ADP-ribose] polymerase 1, processed C-terminus, ... | 著者 | Wang, X.Y, Zhou, J, Xu, B.L. | 登録日 | 2022-11-07 | 公開日 | 2023-11-08 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | Discovery of Quinazoline-2,4(1 H ,3 H )-dione Derivatives Containing a Piperizinone Moiety as Potent PARP-1/2 Inhibitors─Design, Synthesis, In Vivo Antitumor Activity, and X-ray Crystal Structure Analysis. J.Med.Chem., 66, 2023
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8HE8
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![BU of 8he8 by Molmil](/molmil-images/mine/8he8) | Human ADP-ribosyltransferase 2 (PARP2) catalytic domain bound to a quinazoline-2,4(1H,3H)-dione inhibitor | 分子名称: | 1-[[4-fluoranyl-3-(3-oxidanylidene-4-pentan-3-yl-piperazin-1-yl)carbonyl-phenyl]methyl]quinazoline-2,4-dione, GLYCEROL, Poly [ADP-ribose] polymerase 2 | 著者 | Wang, X.Y, Xu, B.L, Zhou, J. | 登録日 | 2022-11-07 | 公開日 | 2023-11-08 | 実験手法 | X-RAY DIFFRACTION (3.05 Å) | 主引用文献 | Discovery of Quinazoline-2,4(1 H ,3 H )-dione Derivatives Containing a Piperizinone Moiety as Potent PARP-1/2 Inhibitors─Design, Synthesis, In Vivo Antitumor Activity, and X-ray Crystal Structure Analysis. J.Med.Chem., 66, 2023
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