4JVE
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![BU of 4jve by Molmil](/molmil-images/mine/4jve) | Co-crystal structure of MDM2 with inhibitor (2R,3E)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-(4-fluorobenzyl)-5-oxomorpholin-4-yl]pent-3-enoic acid | 分子名称: | (2R,3E)-2-[(2S,3R,6S)-2,3-bis(4-chlorophenyl)-6-(4-fluorobenzyl)-5-oxomorpholin-4-yl]pent-3-enoic acid, E3 ubiquitin-protein ligase Mdm2 | 著者 | Huang, X, Gonzalez-Lopez de Turiso, F, Sun, D, Yosup, R, Bartberger, M.D, Beck, H.P, Cannon, J, Shaffer, P, Oliner, J.D, Olson, S.H, Medina, J.C. | 登録日 | 2013-03-25 | 公開日 | 2013-05-01 | 最終更新日 | 2013-06-05 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | Rational Design and Binding Mode Duality of MDM2-p53 Inhibitors. J.Med.Chem., 56, 2013
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4JV9
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![BU of 4jv9 by Molmil](/molmil-images/mine/4jv9) | Co-crystal structure of MDM2 with inhibitor (2S,5R,6S)-2-benzyl-5,6-bis(4-chlorophenyl)-4-methylmorpholin-3-one | 分子名称: | (2S,5R,6S)-2-benzyl-5,6-bis(4-chlorophenyl)-4-methylmorpholin-3-one, E3 ubiquitin-protein ligase Mdm2, SULFATE ION | 著者 | Huang, X, Gonzalez-Lopez de Turiso, F, Sun, D, Yosup, R, Bartberger, M.D, Beck, H.P, Cannon, J, Shaffer, P, Oliner, J.D, Olson, S.H, Medina, J.C. | 登録日 | 2013-03-25 | 公開日 | 2013-05-01 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | 主引用文献 | Rational Design and Binding Mode Duality of MDM2-p53 Inhibitors. J.Med.Chem., 56, 2013
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4JV7
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![BU of 4jv7 by Molmil](/molmil-images/mine/4jv7) | Co-crystal structure of MDM2 with inhibitor (2S,5R,6S)-2-benzyl-5,6-bis(4-bromophenyl)-4-methylmorpholin-3-one | 分子名称: | (2S,5R,6S)-2-benzyl-5,6-bis(4-bromophenyl)-4-methylmorpholin-3-one, E3 ubiquitin-protein ligase Mdm2, SULFATE ION | 著者 | Huang, X, Gonzalez-Lopez de Turiso, F, Sun, D, Yosup, R, Bartberger, M.D, Beck, H.P, Cannon, J, Shaffer, P, Oliner, J.D, Olson, S.H, Medina, J.C. | 登録日 | 2013-03-25 | 公開日 | 2013-05-01 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | Rational Design and Binding Mode Duality of MDM2-p53 Inhibitors. J.Med.Chem., 56, 2013
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4JVR
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![BU of 4jvr by Molmil](/molmil-images/mine/4jvr) | Co-crystal structure of MDM2 with inhibitor (2'S,3R,4'S,5'R)-N-(2-aminoethyl)-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxamide | 分子名称: | (2'S,3R,4'S,5'R)-N-(2-aminoethyl)-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxamide, E3 ubiquitin-protein ligase Mdm2 | 著者 | Huang, X, Gonzalez-Lopez de Turiso, F, Sun, D, Yosup, R, Bartberger, M.D, Beck, H.P, Cannon, J, Shaffer, P, Oliner, J.D, Olson, S.H, Medina, J.C. | 登録日 | 2013-03-26 | 公開日 | 2013-05-01 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | 主引用文献 | Rational Design and Binding Mode Duality of MDM2-p53 Inhibitors. J.Med.Chem., 56, 2013
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8GIH
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![BU of 8gih by Molmil](/molmil-images/mine/8gih) | Structure of Hepatitis B Virus Capsid Y132A mutant in complex with Compound 24 | 分子名称: | (6S,8R)-N-(3-bromo-4-fluorophenyl)-8-fluoro-10-methyl-11-oxo-1,3,4,7,8,9,10,11-octahydro-2H-pyrido[4',3':3,4]pyrazolo[1,5-a][1,4]diazepine-2-carboxamide, CHLORIDE ION, Capsid protein | 著者 | Shaffer, P.L. | 登録日 | 2023-03-14 | 公開日 | 2023-04-12 | 最終更新日 | 2023-10-25 | 実験手法 | X-RAY DIFFRACTION (2.65 Å) | 主引用文献 | Diazepinone HBV capsid assembly modulators. Bioorg Med Chem Lett, 72, 2022
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4WT2
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![BU of 4wt2 by Molmil](/molmil-images/mine/4wt2) | Co-crystal Structure of MDM2 in Complex with AM-7209 | 分子名称: | 4-({[(3R,5R,6S)-1-[(1S)-2-(tert-butylsulfonyl)-1-cyclopropylethyl]-6-(4-chloro-3-fluorophenyl)-5-(3-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetyl}amino)-2-methoxybenzoic acid, E3 ubiquitin-protein ligase Mdm2, SULFATE ION | 著者 | Shaffer, P.L, Huang, X, Yakowec, P, Long, A.M. | 登録日 | 2014-10-30 | 公開日 | 2014-12-03 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (1.42 Å) | 主引用文献 | Discovery of AM-7209, a Potent and Selective 4-Amidobenzoic Acid Inhibitor of the MDM2-p53 Interaction. J.Med.Chem., 57, 2014
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8VHM
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![BU of 8vhm by Molmil](/molmil-images/mine/8vhm) | Structure of DHODH in Complex with Fragment 2 | 分子名称: | ACETATE ION, CHLORIDE ION, Dihydroorotate dehydrogenase (quinone), ... | 著者 | Shaffer, P.L. | 登録日 | 2024-01-02 | 公開日 | 2024-04-03 | 実験手法 | X-RAY DIFFRACTION (2.26 Å) | 主引用文献 | Discovery of Alternative Binding Poses through Fragment-Based Identification of DHODH Inhibitors. Acs Med.Chem.Lett., 15, 2024
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8VHL
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![BU of 8vhl by Molmil](/molmil-images/mine/8vhl) | Structure of DHODH in Complex with Ligand 17 | 分子名称: | ACETATE ION, Dihydroorotate dehydrogenase (quinone), mitochondrial, ... | 著者 | Shaffer, P.L. | 登録日 | 2024-01-02 | 公開日 | 2024-04-03 | 実験手法 | X-RAY DIFFRACTION (1.93 Å) | 主引用文献 | Discovery of Alternative Binding Poses through Fragment-Based Identification of DHODH Inhibitors. Acs Med.Chem.Lett., 15, 2024
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7V14
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![BU of 7v14 by Molmil](/molmil-images/mine/7v14) | Factor XIa in Complex with Compound 2h | 分子名称: | 5-[1-[(1~{R})-1-[5-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]-1-oxidanyl-pyridin-2-yl]-2-cyclopropyl-ethyl]pyrazol-4-yl]-1,3-thiazole, CITRIC ACID, Coagulation factor XIa light chain | 著者 | Shaffer, P.L, Cedervall, P, Milligan, C.M. | 登録日 | 2022-05-11 | 公開日 | 2022-08-03 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.697 Å) | 主引用文献 | Discovery of Potent and Orally Bioavailable Pyridine N-Oxide-Based Factor XIa Inhibitors through Exploiting Nonclassical Interactions. J.Med.Chem., 65, 2022
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7V17
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![BU of 7v17 by Molmil](/molmil-images/mine/7v17) | Factor XIa in Complex with Compound 2k | 分子名称: | 5-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]-2-[(1~{R})-2-cyclopropyl-1-[4-(3-methylimidazol-4-yl)pyrazol-1-yl]ethyl]-1-oxidanyl-pyridine, CITRIC ACID, Coagulation factor XIa light chain | 著者 | Shaffer, P.L, Milligan, C.M, Cedervall, P. | 登録日 | 2022-05-11 | 公開日 | 2022-08-03 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.522 Å) | 主引用文献 | Discovery of Potent and Orally Bioavailable Pyridine N-Oxide-Based Factor XIa Inhibitors through Exploiting Nonclassical Interactions. J.Med.Chem., 65, 2022
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7V13
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![BU of 7v13 by Molmil](/molmil-images/mine/7v13) | Factor XIa in Complex with Compound 2g | 分子名称: | 3-chloranyl-4-[1-[(1~{R})-1-[5-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]-1-oxidanyl-pyridin-2-yl]-2-cyclopropyl-ethyl]pyrazol-4-yl]-5-fluoranyl-pyridine, CITRIC ACID, Coagulation factor XIa light chain | 著者 | Shaffer, P.L, Milligan, C.M, Cedervall, P. | 登録日 | 2022-05-11 | 公開日 | 2022-08-03 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.589 Å) | 主引用文献 | Discovery of Potent and Orally Bioavailable Pyridine N-Oxide-Based Factor XIa Inhibitors through Exploiting Nonclassical Interactions. J.Med.Chem., 65, 2022
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7V15
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![BU of 7v15 by Molmil](/molmil-images/mine/7v15) | Factor XIa in Complex with Compound 2i | 分子名称: | 5-[1-[(1~{R})-1-[5-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]-1-oxidanyl-pyridin-2-yl]-2-cyclopropyl-ethyl]pyrazol-4-yl]-4-methyl-1,3-thiazole, CITRIC ACID, Coagulation factor XIa light chain | 著者 | Shaffer, P.L, Cedervall, P, Milligan, C.M. | 登録日 | 2022-05-11 | 公開日 | 2022-08-03 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.679 Å) | 主引用文献 | Discovery of Potent and Orally Bioavailable Pyridine N-Oxide-Based Factor XIa Inhibitors through Exploiting Nonclassical Interactions. J.Med.Chem., 65, 2022
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4OGV
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![BU of 4ogv by Molmil](/molmil-images/mine/4ogv) | Co-Crystal Structure of MDM2 with Inhibitor Compound 49 | 分子名称: | E3 ubiquitin-protein ligase Mdm2, [(2S,5R,6R)-4-[(2S)-1-(tert-butylsulfonyl)butan-2-yl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid | 著者 | Shaffer, P.L, Huang, X, Yakowec, P, Long, A.M. | 登録日 | 2014-01-16 | 公開日 | 2014-04-02 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (2.197 Å) | 主引用文献 | Novel Inhibitors of the MDM2-p53 Interaction Featuring Hydrogen Bond Acceptors as Carboxylic Acid Isosteres. J.Med.Chem., 57, 2014
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4OGN
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![BU of 4ogn by Molmil](/molmil-images/mine/4ogn) | Co-Crystal Structure of MDM2 with Inhbitor Compound 3 | 分子名称: | 6-{[(3R,5R,6S)-1-[(1S)-2-(tert-butylsulfonyl)-1-cyclopropylethyl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]methyl}pyridine-3-carboxylic acid, E3 ubiquitin-protein ligase Mdm2, SULFATE ION | 著者 | Shaffer, P.L, Huang, X, Yakowec, P, Long, A.M. | 登録日 | 2014-01-16 | 公開日 | 2014-04-02 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (1.377 Å) | 主引用文献 | Novel Inhibitors of the MDM2-p53 Interaction Featuring Hydrogen Bond Acceptors as Carboxylic Acid Isosteres. J.Med.Chem., 57, 2014
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4OGT
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![BU of 4ogt by Molmil](/molmil-images/mine/4ogt) | Co-Crystal Structure of MDM2 with Inhbitor Compound 46 | 分子名称: | 6-{[(2R,5R,6R)-4-[(1S)-2-(tert-butylsulfonyl)-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-methyl-3-oxomorpholin-2-yl]methyl}pyridine-3-carboxylic acid, E3 ubiquitin-protein ligase Mdm2, SULFATE ION | 著者 | Shaffer, P.L, Huang, X, Yakowec, P, Long, A.M. | 登録日 | 2014-01-16 | 公開日 | 2014-04-02 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (1.5361 Å) | 主引用文献 | Novel Inhibitors of the MDM2-p53 Interaction Featuring Hydrogen Bond Acceptors as Carboxylic Acid Isosteres. J.Med.Chem., 57, 2014
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4OBA
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![BU of 4oba by Molmil](/molmil-images/mine/4oba) | Co-crystal structure of MDM2 with Inhibitor Compound 4 | 分子名称: | E3 ubiquitin-protein ligase Mdm2, [(2R,5R,6R)-4-[(1S)-2-(tert-butylsulfonyl)-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]acetic acid | 著者 | Shaffer, P.L, Huang, X, Yakowec, P, Long, A.M. | 登録日 | 2014-01-07 | 公開日 | 2014-03-19 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (1.602 Å) | 主引用文献 | Selective and Potent Morpholinone Inhibitors of the MDM2-p53 Protein-Protein Interaction. J.Med.Chem., 57, 2014
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4ODF
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![BU of 4odf by Molmil](/molmil-images/mine/4odf) | Co-Crystal Structure of MDM2 with Inhibitor Compound 47 | 分子名称: | 6-{[(2S,5R,6R)-4-[(1S)-2-(tert-butylsulfonyl)-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-methyl-3-oxomorpholin-2-yl]methyl}pyridine-3-carboxylic acid, E3 ubiquitin-protein ligase Mdm2 | 著者 | Shaffer, P.L, Huang, X, Yakowec, P, Long, A.M. | 登録日 | 2014-01-10 | 公開日 | 2014-04-02 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (2.2006 Å) | 主引用文献 | Novel Inhibitors of the MDM2-p53 Interaction Featuring Hydrogen Bond Acceptors as Carboxylic Acid Isosteres. J.Med.Chem., 57, 2014
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4ODE
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![BU of 4ode by Molmil](/molmil-images/mine/4ode) | Co-Crystal Structure of MDM2 with Inhibitor Compound 4 | 分子名称: | (2-{[(3R,5R,6S)-1-[(1S)-2-(tert-butylsulfonyl)-1-cyclopropylethyl]-6-(4-chloro-3-fluorophenyl)-5-(3-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]methyl}-1,3-thiazol-5-yl)acetic acid, E3 ubiquitin-protein ligase Mdm2, SULFATE ION | 著者 | Shaffer, P.L, Huang, X, Yakowec, P, Long, A.M. | 登録日 | 2014-01-10 | 公開日 | 2014-04-02 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Novel Inhibitors of the MDM2-p53 Interaction Featuring Hydrogen Bond Acceptors as Carboxylic Acid Isosteres. J.Med.Chem., 57, 2014
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7KHS
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![BU of 7khs by Molmil](/molmil-images/mine/7khs) | OgOGA IN COMPLEX WITH LIGAND 55 | 分子名称: | 1,2-ETHANEDIOL, CALCIUM ION, N-(5-{[(5S)-7-(5-methylimidazo[1,2-a]pyrimidin-7-yl)-2,7-diazaspiro[4.4]nonan-2-yl]methyl}-1,3-thiazol-2-yl)acetamide, ... | 著者 | Shaffer, P.L. | 登録日 | 2020-10-21 | 公開日 | 2020-12-02 | 最終更新日 | 2024-04-03 | 実験手法 | X-RAY DIFFRACTION (1.78 Å) | 主引用文献 | Diazaspirononane Nonsaccharide Inhibitors of O-GlcNAcase (OGA) for the Treatment of Neurodegenerative Disorders. J.Med.Chem., 63, 2020
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7KHV
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![BU of 7khv by Molmil](/molmil-images/mine/7khv) | CpOGA IN COMPLEX WITH LIGAND 54 | 分子名称: | CALCIUM ION, CHLORIDE ION, N-(5-{[6-(5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-2,6-diazaspiro[3.4]octan-2-yl]methyl}-1,3-thiazol-2-yl)acetamide, ... | 著者 | Shaffer, P.L. | 登録日 | 2020-10-22 | 公開日 | 2020-12-02 | 最終更新日 | 2024-04-03 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | Diazaspirononane Nonsaccharide Inhibitors of O-GlcNAcase (OGA) for the Treatment of Neurodegenerative Disorders. J.Med.Chem., 63, 2020
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7K2U
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![BU of 7k2u by Molmil](/molmil-images/mine/7k2u) | DHODH IN COMPLEX WITH LIGAND 13 | 分子名称: | 6-fluoro-2-(2'-fluoro[1,1'-biphenyl]-4-yl)-N-methoxy-3-methylquinoline-4-carboxamide, ACETATE ION, Dihydroorotate dehydrogenase (quinone), ... | 著者 | Shaffer, P.L. | 登録日 | 2020-09-09 | 公開日 | 2020-10-21 | 最終更新日 | 2024-03-06 | 実験手法 | X-RAY DIFFRACTION (1.73 Å) | 主引用文献 | A carboxylic acid isostere screen of the DHODH inhibitor Brequinar. Bioorg.Med.Chem.Lett., 30, 2020
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4JWR
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7V18
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![BU of 7v18 by Molmil](/molmil-images/mine/7v18) | Factor XIa in Complex with Compound 3f | 分子名称: | 2-[(1~{R})-3-[bis(fluoranyl)methoxy]-1-[4-(3-methyl-1,2,3-triazol-4-yl)pyrazol-1-yl]propyl]-5-[3-chloranyl-6-(4-chloranyl-1,2,3-triazol-1-yl)-2-fluoranyl-phenyl]-1-oxidanyl-pyridine, CITRIC ACID, Coagulation factor XIa light chain | 著者 | Shaffer, P.L, Milligan, C.M. | 登録日 | 2022-05-11 | 公開日 | 2022-08-03 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.732 Å) | 主引用文献 | Discovery of Potent and Orally Bioavailable Pyridine N-Oxide-Based Factor XIa Inhibitors through Exploiting Nonclassical Interactions. J.Med.Chem., 65, 2022
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7V0Z
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![BU of 7v0z by Molmil](/molmil-images/mine/7v0z) | Factor XIa in Complex with Compound 2a | 分子名称: | Coagulation factor XIa light chain, methyl ~{N}-[4-[1-[(1~{R})-1-[5-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]-1-oxidanyl-pyridin-2-yl]-2-cyclopropyl-ethyl]pyrazol-4-yl]phenyl]carbamate | 著者 | Shaffer, P.L, Spurlino, J, Milligan, C.M. | 登録日 | 2022-05-11 | 公開日 | 2022-08-03 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Discovery of Potent and Orally Bioavailable Pyridine N-Oxide-Based Factor XIa Inhibitors through Exploiting Nonclassical Interactions. J.Med.Chem., 65, 2022
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7V12
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![BU of 7v12 by Molmil](/molmil-images/mine/7v12) | Factor XIa in Complex with Compound 2f | 分子名称: | 5-[1-[(1~{R})-1-[5-[3-chloranyl-2-fluoranyl-6-(1,2,3,4-tetrazol-1-yl)phenyl]-1-oxidanyl-pyridin-2-yl]-2-cyclopropyl-ethyl]pyrazol-4-yl]-6-fluoranyl-pyridin-2-amine, CITRIC ACID, Coagulation factor XIa light chain | 著者 | Shaffer, P.L, Spurlino, J, Milligan, C.M. | 登録日 | 2022-05-11 | 公開日 | 2022-08-03 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (1.631 Å) | 主引用文献 | Discovery of Potent and Orally Bioavailable Pyridine N-Oxide-Based Factor XIa Inhibitors through Exploiting Nonclassical Interactions. J.Med.Chem., 65, 2022
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