3G49
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5U8F
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![BU of 5u8f by Molmil](/molmil-images/mine/5u8f) | Polycomb protein EED in complex with inhibitor: (3R,4S)-1-[(1S)-7-fluoro-2,3-dihydro-1H-inden-1-yl]-N,N-dimethyl-4-(1-methyl-1H-indol-3-yl)pyrrolidin-3-amine | 分子名称: | (3R,4S)-1-[(1S)-7-fluoro-2,3-dihydro-1H-inden-1-yl]-N,N-dimethyl-4-(1-methyl-1H-indol-3-yl)pyrrolidin-3-amine, Polycomb protein EED | 著者 | Jakob, C.G, Zhu, H. | 登録日 | 2016-12-14 | 公開日 | 2017-03-15 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (1.343 Å) | 主引用文献 | SAR of amino pyrrolidines as potent and novel protein-protein interaction inhibitors of the PRC2 complex through EED binding. Bioorg. Med. Chem. Lett., 27, 2017
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5UG8
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![BU of 5ug8 by Molmil](/molmil-images/mine/5ug8) | Crystal structure of the EGFR kinase domain (L858R, T790M, V948R) in complex with a covalent inhibitor N-[(3R,4R)-4-fluoro-1-{6-[(1-methyl-1H-pyrazol-4-yl)amino]-9-(propan-2-yl)-9H-purin-2-yl}pyrrolidin-3-yl]propanamide | 分子名称: | Epidermal growth factor receptor, GLYCEROL, N-[(3R,4R)-4-fluoro-1-{6-[(1-methyl-1H-pyrazol-4-yl)amino]-9-(propan-2-yl)-9H-purin-2-yl}pyrrolidin-3-yl]propanamide, ... | 著者 | Gajiwala, K.S, Ferre, R.A. | 登録日 | 2017-01-07 | 公開日 | 2017-03-22 | 最終更新日 | 2017-04-26 | 実験手法 | X-RAY DIFFRACTION (1.46 Å) | 主引用文献 | Discovery of N-((3R,4R)-4-Fluoro-1-(6-((3-methoxy-1-methyl-1H-pyrazol-4-yl)amino)-9-methyl-9H-purin-2-yl)pyrrolidine-3-yl)acrylamide (PF-06747775) through Structure-Based Drug Design: A High Affinity Irreversible Inhibitor Targeting Oncogenic EGFR Mutants with Selectivity over Wild-Type EGFR. J. Med. Chem., 60, 2017
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5U69
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![BU of 5u69 by Molmil](/molmil-images/mine/5u69) | Polycomb protein EED in complex with inhibitor: (3R,4S)-1-[(2-methoxyphenyl)methyl]-N,N-dimethyl-4-(1-methylindol-3-yl)pyrrolidin-3-amine | 分子名称: | (3R,4S)-1-[(2-methoxyphenyl)methyl]-N,N-dimethyl-4-(1-methylindol-3-yl)pyrrolidin-3-amine, Polycomb protein EED | 著者 | Jakob, C.G, Zhu, H. | 登録日 | 2016-12-07 | 公開日 | 2017-03-15 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (1.28 Å) | 主引用文献 | SAR of amino pyrrolidines as potent and novel protein-protein interaction inhibitors of the PRC2 complex through EED binding. Bioorg. Med. Chem. Lett., 27, 2017
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5YX2
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3FZL
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![BU of 3fzl by Molmil](/molmil-images/mine/3fzl) | Crystal Structures of Hsc70/Bag1 in Complex with Small Molecule Inhibitors | 分子名称: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4-[[(2R,3S,4R,5R)-5-[6-amino-8-[(3,4-dichlorophenyl)methylamino]purin-9-yl]-3,4-dihydroxy-oxolan-2-yl]methoxymethyl]benzonitrile, BAG family molecular chaperone regulator 1, ... | 著者 | Dokurno, P, Williamson, D.S, Murray, J.B, Surgenor, A.E. | 登録日 | 2009-01-26 | 公開日 | 2009-03-17 | 最終更新日 | 2023-11-01 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | Novel adenosine-derived inhibitors of 70 kDa heat shock protein, discovered through structure-based design J.Med.Chem., 52, 2009
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5EQY
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![BU of 5eqy by Molmil](/molmil-images/mine/5eqy) | Crystal structure of choline kinase alpha-1 bound by 5-[(4-methyl-1,4-diazepan-1-yl)methyl]-2-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]benzenecarbonitrile (compound 65) | 分子名称: | 5-[(4-methyl-1,4-diazepan-1-yl)methyl]-2-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]benzenecarbonitrile, Choline kinase alpha | 著者 | Zhou, T, Zhu, X, Dalgarno, D.C. | 登録日 | 2015-11-13 | 公開日 | 2016-01-06 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | 主引用文献 | Novel Small Molecule Inhibitors of Choline Kinase Identified by Fragment-Based Drug Discovery. J.Med.Chem., 59, 2016
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2BDJ
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![BU of 2bdj by Molmil](/molmil-images/mine/2bdj) | Src kinase in complex with inhibitor AP23464 | 分子名称: | 3-[2-(2-CYCLOPENTYL-6-{[4-(DIMETHYLPHOSPHORYL)PHENYL]AMINO}-9H-PURIN-9-YL)ETHYL]PHENOL, Proto-oncogene tyrosine-protein kinase Src | 著者 | Dalgarno, D, Stehle, T, Schelling, P, Narula, S, Sawyer, T. | 登録日 | 2005-10-20 | 公開日 | 2006-10-24 | 最終更新日 | 2023-08-23 | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | 主引用文献 | Structural basis of Src tyrosine kinase inhibition with a new class of potent and selective trisubstituted purine-based compounds. Chem.Biol.Drug Des., 67, 2006
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3FZM
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![BU of 3fzm by Molmil](/molmil-images/mine/3fzm) | Crystal Structures of Hsc70/Bag1 in Complex with Small Molecule Inhibitors | 分子名称: | 4-[[(2R,3S,4R,5R)-5-[6-amino-8-(quinolin-6-ylmethylamino)purin-9-yl]-3,4-dihydroxy-oxolan-2-yl]methoxymethyl]benzonitri le, BAG family molecular chaperone regulator 1, Heat shock cognate 71 kDa protein | 著者 | Dokurno, P, Williamson, D.S, Murray, J.B, Surgenor, A.E. | 登録日 | 2009-01-26 | 公開日 | 2009-03-17 | 最終更新日 | 2023-11-01 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | Novel adenosine-derived inhibitors of 70 kDa heat shock protein, discovered through structure-based design J.Med.Chem., 52, 2009
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6K8I
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![BU of 6k8i by Molmil](/molmil-images/mine/6k8i) | Crystal structure of Arabidopsis thaliana CRY2 | 分子名称: | Cryptochrome-2, FLAVIN-ADENINE DINUCLEOTIDE | 著者 | Ma, L, Wang, X, Guan, Z, Yin, P. | 登録日 | 2019-06-12 | 公開日 | 2020-05-13 | 最終更新日 | 2024-03-27 | 実験手法 | X-RAY DIFFRACTION (2.697 Å) | 主引用文献 | Structural insights into BIC-mediated inactivation of Arabidopsis cryptochrome 2. Nat.Struct.Mol.Biol., 27, 2020
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5VAL
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5EQP
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![BU of 5eqp by Molmil](/molmil-images/mine/5eqp) | Crystal structure of choline kinase alpha-1 bound by 6-[(4-methyl-1,4-diazepan-1-yl)methyl]quinoline (compound 37) | 分子名称: | 6-[(4-methyl-1,4-diazepan-1-yl)methyl]quinoline, Choline kinase alpha | 著者 | Zhou, T, Zhu, X, Dalgarno, D.C. | 登録日 | 2015-11-13 | 公開日 | 2016-01-06 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (2.35 Å) | 主引用文献 | Novel Small Molecule Inhibitors of Choline Kinase Identified by Fragment-Based Drug Discovery. J.Med.Chem., 59, 2016
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5UGC
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![BU of 5ugc by Molmil](/molmil-images/mine/5ugc) | Crystal structure of the EGFR kinase domain (L858R, T790M, V948R) in complex with a covalent inhibitor N-[(3R,4R)-4-fluoro-1-{6-[(3-methoxy-1-methyl-1H-pyrazol-4-yl)amino]-9-methyl-9H-purin-2-yl}pyrrolidin-3-yl]propanamide | 分子名称: | 1,2-ETHANEDIOL, Epidermal growth factor receptor, GLYCEROL, ... | 著者 | Gajiwala, K.S, Ferre, R.A. | 登録日 | 2017-01-08 | 公開日 | 2017-03-22 | 最終更新日 | 2024-03-06 | 実験手法 | X-RAY DIFFRACTION (1.58 Å) | 主引用文献 | Discovery of N-((3R,4R)-4-Fluoro-1-(6-((3-methoxy-1-methyl-1H-pyrazol-4-yl)amino)-9-methyl-9H-purin-2-yl)pyrrolidine-3-yl)acrylamide (PF-06747775) through Structure-Based Drug Design: A High Affinity Irreversible Inhibitor Targeting Oncogenic EGFR Mutants with Selectivity over Wild-Type EGFR. J. Med. Chem., 60, 2017
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7C7J
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7C7I
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6K8K
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![BU of 6k8k by Molmil](/molmil-images/mine/6k8k) | Crystal structure of Arabidopsis thaliana BIC2-CRY2 complex | 分子名称: | ADENOSINE MONOPHOSPHATE, Cryptochrome-2, FLAVIN-ADENINE DINUCLEOTIDE, ... | 著者 | Wang, X, Ma, L, Guan, Z, Yin, P. | 登録日 | 2019-06-12 | 公開日 | 2020-05-13 | 最終更新日 | 2023-11-22 | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | 主引用文献 | Structural insights into BIC-mediated inactivation of Arabidopsis cryptochrome 2. Nat.Struct.Mol.Biol., 27, 2020
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7DWC
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7FAX
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8X82
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8X83
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8X84
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7V61
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![BU of 7v61 by Molmil](/molmil-images/mine/7v61) | ACE2 -Targeting Monoclonal Antibody as Potent and Broad-Spectrum Coronavirus Blocker | 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, 3E8, ... | 著者 | Yan, R.H, Zhang, Y.Y, Li, Y.N, Zhou, Q. | 登録日 | 2021-08-18 | 公開日 | 2022-06-22 | 実験手法 | ELECTRON MICROSCOPY (3.2 Å) | 主引用文献 | ACE2-targeting monoclonal antibody as potent and broad-spectrum coronavirus blocker. Signal Transduct Target Ther, 6, 2021
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8DIQ
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![BU of 8diq by Molmil](/molmil-images/mine/8diq) | Tubulin-RB3_SLD-TTL in complex with SB226 | 分子名称: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 4-[2-(ethylamino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-7-methoxy-3,4-dihydroquinoxalin-2(1H)-one, CALCIUM ION, ... | 著者 | White, S.W, Yun, M. | 登録日 | 2022-06-29 | 公開日 | 2023-01-18 | 最終更新日 | 2023-10-25 | 実験手法 | X-RAY DIFFRACTION (2.395 Å) | 主引用文献 | SB226, an inhibitor of tubulin polymerization, inhibits paclitaxel-resistant melanoma growth and spontaneous metastasis. Cancer Lett., 555, 2022
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8JM9
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8JMI
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