5EDP
| EGFR kinase (T790M/L858R) apo | 分子名称: | Epidermal growth factor receptor | 著者 | Eigenbrot, C, Yu, C. | 登録日 | 2015-10-21 | 公開日 | 2015-12-02 | 最終更新日 | 2024-03-06 | 実験手法 | X-RAY DIFFRACTION (2.9 Å) | 主引用文献 | 4-Aminoindazolyl-dihydrofuro[3,4-d]pyrimidines as non-covalent inhibitors of mutant epidermal growth factor receptor tyrosine kinase. Bioorg.Med.Chem.Lett., 26, 2016
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8DWM
| Host-guest complex of bleomycin A2 fully bound to CTTAGTTATAACTAAG | 分子名称: | BLEOMYCIN A2, COBALT (III) ION, DNA (5'-D(*CP*TP*TP*AP*GP*TP*TP*A)-3'), ... | 著者 | Georgiadis, M.M. | 登録日 | 2022-08-01 | 公開日 | 2023-01-11 | 最終更新日 | 2023-10-25 | 実験手法 | X-RAY DIFFRACTION (2.99 Å) | 主引用文献 | Two distinct rotations of bithiazole DNA intercalation revealed by direct comparison of crystal structures of Co(III)•bleomycin A 2 and B 2 bound to duplex 5'-TAGTT sites. Bioorg.Med.Chem., 77, 2023
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8DW8
| Host-guest structure of BLMA2 partially bound to 5'-ATTAGTTATAACTAAT-3' | 分子名称: | BLEOMYCIN A2, DNA (5'-D(*AP*TP*TP*AP*GP*TP*TP*A)-3'), DNA (5'-D(P*TP*AP*AP*CP*TP*AP*AP*T)-3'), ... | 著者 | Georgiadis, M.M. | 登録日 | 2022-07-31 | 公開日 | 2023-01-11 | 最終更新日 | 2023-10-25 | 実験手法 | X-RAY DIFFRACTION (2.58 Å) | 主引用文献 | Two distinct rotations of bithiazole DNA intercalation revealed by direct comparison of crystal structures of Co(III)•bleomycin A 2 and B 2 bound to duplex 5'-TAGTT sites. Bioorg.Med.Chem., 77, 2023
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7WXX
| Crystal structure of human MMP-7 in complex with inhibitor | 分子名称: | CALCIUM ION, Matrilysin, Peptide Inhibitor, ... | 著者 | Kamitani, M, Oka, Y, Tabuse, H. | 登録日 | 2022-02-15 | 公開日 | 2022-10-05 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | 主引用文献 | Discovery of Highly Potent and Selective Matrix Metalloproteinase-7 Inhibitors by Hybridizing the S1' Subsite Binder with Short Peptides. J.Med.Chem., 65, 2022
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5EI4
| First domain of human bromodomain BRD4 in complex with inhibitor 8-(5-Amino-1H-[1,2,4]triazol-3-ylsulfanylmethyl)-3-(4-chlorobenzyl)-7-ethyl-3,7-dihydropurine-2,6-dione | 分子名称: | 1,2-ETHANEDIOL, 8-[(3-azanyl-1~{H}-1,2,4-triazol-5-yl)sulfanylmethyl]-3-[(4-chlorophenyl)methyl]-7-ethyl-purine-2,6-dione, Bromodomain-containing protein 4 | 著者 | Raux, B, Rebuffet, E, Betzi, S, Morelli, X. | 登録日 | 2015-10-29 | 公開日 | 2016-01-20 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (1.05 Å) | 主引用文献 | Exploring Selective Inhibition of the First Bromodomain of the Human Bromodomain and Extra-terminal Domain (BET) Proteins. J.Med.Chem., 59, 2016
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5FP4
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5FP9
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5ETB
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6F56
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7XUD
| Structure of G9a in complex with compound 26a | 分子名称: | 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, ... | 著者 | Niwa, H, Shirai, F, Sato, S, Nishigaya, Y, Umehara, T. | 登録日 | 2022-05-18 | 公開日 | 2023-03-29 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (1.45 Å) | 主引用文献 | Discovery of Novel Substrate-Competitive Lysine Methyltransferase G9a Inhibitors as Anticancer Agents. J.Med.Chem., 66, 2023
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7XUA
| Structure of G9a in complex with compound 10a | 分子名称: | 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Histone-lysine N-methyltransferase EHMT2, ... | 著者 | Niwa, H, Shirai, F, Sato, S, Nishigaya, Y, Umehara, T. | 登録日 | 2022-05-18 | 公開日 | 2023-03-29 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (1.87 Å) | 主引用文献 | Discovery of Novel Substrate-Competitive Lysine Methyltransferase G9a Inhibitors as Anticancer Agents. J.Med.Chem., 66, 2023
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7XUC
| Structure of G9a in complex with compound 11a | 分子名称: | 1,2-ETHANEDIOL, 3,6,6-trimethyl-4-oxidanylidene-~{N}-[(2~{S})-1-oxidanylidene-1-phenylazanyl-hexan-2-yl]-5,7-dihydro-1~{H}-indole-2-carboxamide, CHLORIDE ION, ... | 著者 | Niwa, H, Shirai, F, Sato, S, Nishigaya, Y, Umehara, T. | 登録日 | 2022-05-18 | 公開日 | 2023-03-29 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (1.67 Å) | 主引用文献 | Discovery of Novel Substrate-Competitive Lysine Methyltransferase G9a Inhibitors as Anticancer Agents. J.Med.Chem., 66, 2023
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7XUB
| Structure of G9a in complex with compound 10d | 分子名称: | 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Histone-lysine N-methyltransferase EHMT2, ... | 著者 | Niwa, H, Shirai, F, Sato, S, Nishigaya, Y, Umehara, T. | 登録日 | 2022-05-18 | 公開日 | 2023-03-29 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Discovery of Novel Substrate-Competitive Lysine Methyltransferase G9a Inhibitors as Anticancer Agents. J.Med.Chem., 66, 2023
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5EDQ
| EGFR kinase (T790M/L858R) with inhibitor compound 15: ~{N}-(7-chloranyl-1~{H}-indazol-3-yl)-7,7-dimethyl-2-(1~{H}-pyrazol-4-yl)-5~{H}-furo[3,4-d]pyrimidin-4-amine | 分子名称: | Epidermal growth factor receptor, ~{N}-(7-chloranyl-1~{H}-indazol-3-yl)-7,7-dimethyl-2-(1~{H}-pyrazol-4-yl)-5~{H}-furo[3,4-d]pyrimidin-4-amine | 著者 | Eigenbrot, C, Yu, C. | 登録日 | 2015-10-21 | 公開日 | 2015-12-02 | 最終更新日 | 2024-03-06 | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | 主引用文献 | 4-Aminoindazolyl-dihydrofuro[3,4-d]pyrimidines as non-covalent inhibitors of mutant epidermal growth factor receptor tyrosine kinase. Bioorg.Med.Chem.Lett., 26, 2016
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2CGV
| Identification of chemically diverse Chk1 inhibitors by receptor- based virtual screening | 分子名称: | (2S)-1-AMINO-3-[(5-NITROQUINOLIN-8-YL)AMINO]PROPAN-2-OL, SERINE/THREONINE-PROTEIN KINASE CHK1 | 著者 | Foloppe, N, Fisher, L.M, Howes, R, Potter, A, Robertson, A.G.S, Surgenor, A.E. | 登録日 | 2006-03-09 | 公開日 | 2006-04-05 | 最終更新日 | 2023-12-13 | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | 主引用文献 | Identification of Chemically Diverse Chk1 Inhibitors by Receptor-Based Virtual Screening. Bioorg.Med.Chem., 14, 2006
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2CGW
| Identification of chemically diverse Chk1 inhibitors by receptor- based virtual screening | 分子名称: | 4,4'-(1-PROPYL-1H-1,2,4-TRIAZOLE-3,5-DIYL)BIS(2,5-DIHYDRO-1,2,5-OXADIAZOL-3-AMINE), SERINE/THREONINE-PROTEIN KINASE CHK1 | 著者 | Foloppe, N, Fisher, L.M, Howes, R, Potter, A, Robertson, A.G.S, Surgenor, A.E. | 登録日 | 2006-03-09 | 公開日 | 2006-04-05 | 最終更新日 | 2023-12-13 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | Identification of Chemically Diverse Chk1 Inhibitors by Receptor-Based Virtual Screening. Bioorg.Med.Chem., 14, 2006
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7XC3
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7XC4
| Crystal structure of SARS-CoV-2 NSP3 Macrodomain 3 (SARS-unique domain-M) in complex with Oxaprozin | 分子名称: | 3-(4,5-diphenyl-1,3-oxazol-2-yl)propanoic acid, Papain-like protease nsp3 | 著者 | Li, J, Liu, Y, Gao, J, Ruan, K. | 登録日 | 2022-03-22 | 公開日 | 2022-11-23 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | Two Binding Sites of SARS-CoV-2 Macrodomain 3 Probed by Oxaprozin and Meclomen. J.Med.Chem., 65, 2022
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2CGU
| Identification of chemically diverse Chk1 inhibitors by receptor- based virtual screening | 分子名称: | 2,2'-{[9-(HYDROXYIMINO)-9H-FLUORENE-2,7-DIYL]BIS(OXY)}DIACETIC ACID, SERINE/THREONINE-PROTEIN KINASE CHK1 | 著者 | Foloppe, N, Fisher, L.M, Howes, R, Potter, A, Robertson, A.G.S, Surgenor, A.E. | 登録日 | 2006-03-09 | 公開日 | 2006-04-05 | 最終更新日 | 2023-12-13 | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | 主引用文献 | Identification of Chemically Diverse Chk1 Inhibitors by Receptor-Based Virtual Screening. Bioorg.Med.Chem., 14, 2006
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1WBH
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2CGX
| Identification of chemically diverse Chk1 inhibitors by receptor- based virtual screening | 分子名称: | 2-[(6-AMINO-7H-PURIN-8-YL)THIO]ACETAMIDE, SERINE/THREONINE-PROTEIN KINASE CHK1 | 著者 | Foloppe, N, Fisher, L.M, Howes, R, Potter, A, Robertson, A.G.S, Surgenor, A.E. | 登録日 | 2006-03-09 | 公開日 | 2006-04-05 | 最終更新日 | 2023-12-13 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | Identification of Chemically Diverse Chk1 Inhibitors by Receptor-Based Virtual Screening. Bioorg.Med.Chem., 14, 2006
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5I7X
| BRD9 in complex with Cpd2 (N,N-dimethyl-3-(6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl)benzamide) | 分子名称: | Bromodomain-containing protein 9, N,N-dimethyl-3-(6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl)benzamide | 著者 | Murray, J.M. | 登録日 | 2016-02-18 | 公開日 | 2016-10-12 | 最終更新日 | 2024-03-06 | 実験手法 | X-RAY DIFFRACTION (1.1752 Å) | 主引用文献 | Diving into the Water: Inducible Binding Conformations for BRD4, TAF1(2), BRD9, and CECR2 Bromodomains. J.Med.Chem., 59, 2016
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1WAU
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4HXL
| Brd4 Bromodomain 1 complex with 3-CYCLOHEXYL-N-{3-(2-OXO-2,3-DIHYDRO-1,3-THIAZOL-4-YL)-5-[(THIOPHEN-2-YLSULFONYL)AMINO]PHENYL}PROPANAMIDE inhibitor | 分子名称: | 3-cyclohexyl-N-{3-(2-oxo-2,3-dihydro-1,3-thiazol-4-yl)-5-[(thiophen-2-ylsulfonyl)amino]phenyl}propanamide, Bromodomain-containing protein 4 | 著者 | Chen, T.T, Cao, D.Y, Chen, W.Y, Xiong, B, Shen, J.K, Xu, Y.C. | 登録日 | 2012-11-12 | 公開日 | 2013-04-03 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (1.52 Å) | 主引用文献 | Fragment-Based Drug Discovery of 2-Thiazolidinones as Inhibitors of the Histone Reader BRD4 Bromodomain. J.Med.Chem., 56, 2013
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7UOA
| MAGEA4-MTP1 linear peptide complex | 分子名称: | 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, MTP-1, ... | 著者 | Williams, R.S, Tumbale, P.S. | 登録日 | 2022-04-12 | 公開日 | 2022-09-07 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (3.5 Å) | 主引用文献 | Discovery and Structural Basis of the Selectivity of Potent Cyclic Peptide Inhibitors of MAGE-A4. J.Med.Chem., 65, 2022
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