5L2M
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![BU of 5l2m by Molmil](/molmil-images/mine/5l2m) | Structure of ALDH1A1 in complex with BUC11 | 分子名称: | 2,3,5-trimethyl-6-[3-oxo-3-(piperidin-1-yl)propyl]-7H-furo[3,2-g][1]benzopyran-7-one, CHLORIDE ION, Retinal dehydrogenase 1, ... | 著者 | Buchman, C.D, Hurley, T.D. | 登録日 | 2016-08-02 | 公開日 | 2017-03-08 | 最終更新日 | 2019-12-04 | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | 主引用文献 | Inhibition of the Aldehyde Dehydrogenase 1/2 Family by Psoralen and Coumarin Derivatives. J. Med. Chem., 60, 2017
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5WBP
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5WO4
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![BU of 5wo4 by Molmil](/molmil-images/mine/5wo4) | JAK1 complexed with compound 28 | 分子名称: | 3-[(4-chloro-3-methoxyphenyl)amino]-1-[(3R,4S)-4-cyanooxan-3-yl]-1H-pyrazole-4-carboxamide, Tyrosine-protein kinase JAK1 | 著者 | Lesburg, C.A, Patel, S.B. | 登録日 | 2017-08-01 | 公開日 | 2017-12-06 | 最終更新日 | 2024-03-06 | 実験手法 | X-RAY DIFFRACTION (1.84 Å) | 主引用文献 | The Discovery of 3-((4-Chloro-3-methoxyphenyl)amino)-1-((3R,4S)-4-cyanotetrahydro-2H-pyran-3-yl)-1H-pyrazole-4-carboxamide, a Highly Ligand Efficient and Efficacious Janus Kinase 1 Selective Inhibitor with Favorable Pharmacokinetic Properties. J. Med. Chem., 60, 2017
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5WBM
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5WBR
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![BU of 5wbr by Molmil](/molmil-images/mine/5wbr) | Structure of human Ketohexokinase complexed with hits from fragment screening | 分子名称: | 6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-4-(trifluoromethyl)pyridine-3-carbonitrile, CITRIC ACID, GLYCEROL, ... | 著者 | Pandit, J. | 登録日 | 2017-06-29 | 公開日 | 2017-09-13 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (2.58 Å) | 主引用文献 | Discovery of Fragment-Derived Small Molecules for in Vivo Inhibition of Ketohexokinase (KHK). J. Med. Chem., 60, 2017
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5L8U
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![BU of 5l8u by Molmil](/molmil-images/mine/5l8u) | Crystal Structure of BAZ2B bromodomain in complex with 3-amino-2-methylpyridine derivative 5 | 分子名称: | Bromodomain adjacent to zinc finger domain protein 2B, TRIETHYLENE GLYCOL, ~{N}-[(1~{S})-1-(3,4-dihydro-2~{H}-1,5-benzodioxepin-7-yl)ethyl]-2-methyl-pyridin-3-amine | 著者 | Lolli, G, Marchand, J.-R, Caflisch, A. | 登録日 | 2016-06-08 | 公開日 | 2016-10-26 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | 主引用文献 | Derivatives of 3-Amino-2-methylpyridine as BAZ2B Bromodomain Ligands: In Silico Discovery and in Crystallo Validation. J. Med. Chem., 59, 2016
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5L99
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6DB3
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![BU of 6db3 by Molmil](/molmil-images/mine/6db3) | JAK3 with Cyanamide CP23 | 分子名称: | Tyrosine-protein kinase JAK3, [(1S)-1-methyl-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]cyanamide | 著者 | Vajdos, F.F. | 登録日 | 2018-05-02 | 公開日 | 2018-11-28 | 最終更新日 | 2024-03-13 | 実験手法 | X-RAY DIFFRACTION (1.97 Å) | 主引用文献 | Identification of Cyanamide-Based Janus Kinase 3 (JAK3) Covalent Inhibitors. J. Med. Chem., 61, 2018
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6DUD
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![BU of 6dud by Molmil](/molmil-images/mine/6dud) | JAK3 with cyanamide CP12 | 分子名称: | N-[(1S)-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]imidoformamide, SULFATE ION, Tyrosine-protein kinase JAK3 | 著者 | Vajdos, F.F. | 登録日 | 2018-06-20 | 公開日 | 2018-11-28 | 最終更新日 | 2024-04-03 | 実験手法 | X-RAY DIFFRACTION (1.66 Å) | 主引用文献 | Identification of Cyanamide-Based Janus Kinase 3 (JAK3) Covalent Inhibitors. J. Med. Chem., 61, 2018
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6DB4
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![BU of 6db4 by Molmil](/molmil-images/mine/6db4) | JAK3 with Cyanamide CP34 | 分子名称: | N-[(1S)-6-(5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]imidoformamide, Tyrosine-protein kinase JAK3 | 著者 | Vajdos, F.F. | 登録日 | 2018-05-02 | 公開日 | 2018-11-28 | 最終更新日 | 2019-05-01 | 実験手法 | X-RAY DIFFRACTION (1.662 Å) | 主引用文献 | Identification of Cyanamide-Based Janus Kinase 3 (JAK3) Covalent Inhibitors. J. Med. Chem., 61, 2018
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6DA4
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![BU of 6da4 by Molmil](/molmil-images/mine/6da4) | JAK3 with Cyanamide CP10 | 分子名称: | (Z)-1-{2,2-difluoro-6-[5-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2,3-dihydro-4H-1,4-benzoxazin-4-yl}methanimine, Tyrosine-protein kinase JAK3 | 著者 | Vajdos, F.F. | 登録日 | 2018-05-01 | 公開日 | 2018-11-28 | 最終更新日 | 2019-05-01 | 実験手法 | X-RAY DIFFRACTION (2.9 Å) | 主引用文献 | Identification of Cyanamide-Based Janus Kinase 3 (JAK3) Covalent Inhibitors. J. Med. Chem., 61, 2018
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6DHA
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6DUP
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![BU of 6dup by Molmil](/molmil-images/mine/6dup) | CRYSTAL STRUCTURE OF PXR IN COMPLEX WITH COMPOUND 7 | 分子名称: | (2S)-2-({[3'-(trifluoromethyl)[1,1'-biphenyl]-4-yl]oxy}methyl)-2,3-dihydro-7H-[1,3]oxazolo[3,2-a]pyrimidin-7-one, Nuclear receptor subfamily 1 group I member 2 | 著者 | Chen, X, Zhang, Y, Mclean, L.R. | 登録日 | 2018-06-21 | 公開日 | 2018-08-29 | 最終更新日 | 2024-03-13 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | Amelioration of PXR-mediated CYP3A4 induction by mGluR2 modulators. Bioorg. Med. Chem. Lett., 28, 2018
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5L96
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![BU of 5l96 by Molmil](/molmil-images/mine/5l96) | Crystal Structure of BAZ2B bromodomain in complex with 3-amino-2-methylpyridine derivative 1 | 分子名称: | 1,2-ETHANEDIOL, 2-methyl-~{N}-[(2~{R})-1-methylsulfonylpropan-2-yl]pyridin-3-amine, Bromodomain adjacent to zinc finger domain protein 2B | 著者 | Lolli, G, Marchand, J.-R, Caflisch, A. | 登録日 | 2016-06-09 | 公開日 | 2016-10-26 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (2.15 Å) | 主引用文献 | Derivatives of 3-Amino-2-methylpyridine as BAZ2B Bromodomain Ligands: In Silico Discovery and in Crystallo Validation. J. Med. Chem., 59, 2016
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5L8T
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5L98
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![BU of 5l98 by Molmil](/molmil-images/mine/5l98) | Crystal Structure of BAZ2B bromodomain in complex with 3-amino-2-methylpyridine derivative 4 | 分子名称: | 1,2-ETHANEDIOL, Bromodomain adjacent to zinc finger domain protein 2B, ~{N}-[(1~{S})-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methyl-pyridin-3-amine | 著者 | Lolli, G, Marchand, J.-R, Caflisch, A. | 登録日 | 2016-06-09 | 公開日 | 2016-10-26 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (2.263 Å) | 主引用文献 | Derivatives of 3-Amino-2-methylpyridine as BAZ2B Bromodomain Ligands: In Silico Discovery and in Crystallo Validation. J. Med. Chem., 59, 2016
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5L13
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![BU of 5l13 by Molmil](/molmil-images/mine/5l13) | Structure of ALDH2 in complex with 2P3 | 分子名称: | 1,2-ETHANEDIOL, 2,3,5-trimethyl-6-propyl-7H-furo[3,2-g][1]benzopyran-7-one, Aldehyde dehydrogenase, ... | 著者 | Buchman, C.D, Hurley, T.D. | 登録日 | 2016-07-28 | 公開日 | 2017-03-08 | 最終更新日 | 2024-03-06 | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | 主引用文献 | Inhibition of the Aldehyde Dehydrogenase 1/2 Family by Psoralen and Coumarin Derivatives. J. Med. Chem., 60, 2017
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6DVM
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![BU of 6dvm by Molmil](/molmil-images/mine/6dvm) | Crystal structure of Danio rerio histone deacetylase 6 catalytic domain 2 in complex with DDK-122 | 分子名称: | 1,2-ETHANEDIOL, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4-(dimethylamino)-N-{[4-(hydroxycarbamoyl)phenyl]methyl}-N-{2-[(4-methylphenyl)amino]-2-oxoethyl}benzamide, ... | 著者 | Porter, N.J, Christianson, D.W. | 登録日 | 2018-06-24 | 公開日 | 2018-08-29 | 最終更新日 | 2024-03-13 | 実験手法 | X-RAY DIFFRACTION (1.47 Å) | 主引用文献 | Histone Deacetylase 6-Selective Inhibitors and the Influence of Capping Groups on Hydroxamate-Zinc Denticity. J. Med. Chem., 61, 2018
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6DVO
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![BU of 6dvo by Molmil](/molmil-images/mine/6dvo) | Crystal structure of Danio rerio histone deacetylase 6 catalytic domain 2 in complex with Bavarostat | 分子名称: | 1,2-ETHANEDIOL, 3-fluoro-N-hydroxy-4-[(methyl{[(3s,5s,7s)-tricyclo[3.3.1.1~3,7~]decan-1-yl]methyl}amino)methyl]benzamide, Hdac6 protein, ... | 著者 | Porter, N.J, Christianson, D.W. | 登録日 | 2018-06-24 | 公開日 | 2018-08-29 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (1.98 Å) | 主引用文献 | Histone Deacetylase 6-Selective Inhibitors and the Influence of Capping Groups on Hydroxamate-Zinc Denticity. J. Med. Chem., 61, 2018
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5XZR
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![BU of 5xzr by Molmil](/molmil-images/mine/5xzr) | The atomic structure of SHP2 E76A mutant in complex with allosteric inhibitor 9b | 分子名称: | 4-(3-phenylphenyl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3-thiazol-2-amine, Tyrosine-protein phosphatase non-receptor type 11 | 著者 | Li, D, Xie, J, Zhu, J, Liu, C. | 登録日 | 2017-07-13 | 公開日 | 2017-12-13 | 最終更新日 | 2023-11-22 | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | 主引用文献 | Allosteric Inhibitors of SHP2 with Therapeutic Potential for Cancer Treatment. J. Med. Chem., 60, 2017
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5M0D
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![BU of 5m0d by Molmil](/molmil-images/mine/5m0d) | Structure-based evolution of a hybrid steroid series of Autotaxin inhibitors | 分子名称: | CALCIUM ION, Ectonucleotide pyrophosphatase/phosphodiesterase family member 2,Ectonucleotide pyrophosphatase/phosphodiesterase family member 2, GLYCEROL, ... | 著者 | Keune, W.-J, Heidebrecht, T, Perrakis, A. | 登録日 | 2016-10-04 | 公開日 | 2017-08-16 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | 主引用文献 | Rational Design of Autotaxin Inhibitors by Structural Evolution of Endogenous Modulators. J. Med. Chem., 60, 2017
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5M0E
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![BU of 5m0e by Molmil](/molmil-images/mine/5m0e) | Structure-based evolution of a hybrid steroid series of Autotaxin inhibitors | 分子名称: | 7alpha-hydroxycholesterol, CALCIUM ION, Ectonucleotide pyrophosphatase/phosphodiesterase family member 2, ... | 著者 | Keune, W.-J, Heidebrecht, T, Perrakis, A. | 登録日 | 2016-10-04 | 公開日 | 2017-08-16 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | 主引用文献 | Rational Design of Autotaxin Inhibitors by Structural Evolution of Endogenous Modulators. J. Med. Chem., 60, 2017
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5M0M
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![BU of 5m0m by Molmil](/molmil-images/mine/5m0m) | Structure-based evolution of a hybrid steroid series of Autotaxin inhibitors | 分子名称: | (2R)-2-hydroxy-3-(phosphonooxy)propyl (9E)-octadec-9-enoate, CALCIUM ION, Ectonucleotide pyrophosphatase/phosphodiesterase family member 2, ... | 著者 | Keune, W.-J, Heidebrecht, T, Perrakis, A. | 登録日 | 2016-10-05 | 公開日 | 2017-08-16 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | Rational Design of Autotaxin Inhibitors by Structural Evolution of Endogenous Modulators. J. Med. Chem., 60, 2017
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5M0S
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![BU of 5m0s by Molmil](/molmil-images/mine/5m0s) | Structure-based evolution of a hybrid steroid series of Autotaxin inhibitors | 分子名称: | CALCIUM ION, Ectonucleotide pyrophosphatase/phosphodiesterase family member 2, GLYCEROL, ... | 著者 | Keune, W.-J, Heidebrecht, T, Perrakis, A. | 登録日 | 2016-10-05 | 公開日 | 2017-08-16 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | Rational Design of Autotaxin Inhibitors by Structural Evolution of Endogenous Modulators. J. Med. Chem., 60, 2017
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8J3S
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![BU of 8j3s by Molmil](/molmil-images/mine/8j3s) | Complex structure of human cytomegalovirus protease and a macrocyclic peptide ligand | 分子名称: | Assemblin, PHE-ILE-THR-GLY-HIS-TYR-TRP-VAL-ARG-PHE-LEU-PRO-CYS-GLY | 著者 | Yoshida, S, Sako, Y, Nikaido, E, Ueda, T, Kozono, I, Ichihashi, Y, Nakahashi, A, Onishi, M, Yamatsu, Y, Kato, T, Nishikawa, J, Tachibana, Y. | 登録日 | 2023-04-18 | 公開日 | 2023-11-08 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (3.09 Å) | 主引用文献 | Peptide-to-Small Molecule: Discovery of Non-Covalent, Active-Site Inhibitors of beta-Herpesvirus Proteases. Acs Med.Chem.Lett., 14, 2023
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