7ZWP
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![BU of 7zwp by Molmil](/molmil-images/mine/7zwp) | Crystal structure of human BCL6 BTB domain in complex with compound 7 | 分子名称: | 1,2-ETHANEDIOL, ALA-TRP-VAL-ILE-PRO-ALA, B-cell lymphoma 6 protein, ... | 著者 | Shetty, K, Le Bihan, Y.-V, van Montfort, R.L.M. | 登録日 | 2022-05-19 | 公開日 | 2022-11-16 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | 主引用文献 | Discovering cell-active BCL6 inhibitors: effectively combining biochemical HTS with multiple biophysical techniques, X-ray crystallography and cell-based assays. Sci Rep, 12, 2022
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7ZWT
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![BU of 7zwt by Molmil](/molmil-images/mine/7zwt) | Crystal structure of human BCL6 BTB domain in complex with compound 14 | 分子名称: | 1,2-ETHANEDIOL, 2-[(2-chlorophenyl)amino]-~{N}-(pyridin-2-ylmethyl)-1,3-thiazole-4-carboxamide, B-cell lymphoma 6 protein, ... | 著者 | Gunnell, E.A, Le Bihan, Y.-V, van Montfort, R.L.M. | 登録日 | 2022-05-19 | 公開日 | 2022-11-16 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.94 Å) | 主引用文献 | Discovering cell-active BCL6 inhibitors: effectively combining biochemical HTS with multiple biophysical techniques, X-ray crystallography and cell-based assays. Sci Rep, 12, 2022
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7AY9
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![BU of 7ay9 by Molmil](/molmil-images/mine/7ay9) | Crystal structure of CK2 bound by compound 7 | 分子名称: | 1,2-ETHANEDIOL, 7-(cyclopropylamino)-5-(5-(6-oxo-1,6-dihydropyridin-3-yl)-1-(2-(piperidin-1-yl)ethyl)-1H-1,2,3-triazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile, Casein kinase II subunit alpha, ... | 著者 | Ferguson, A, Collie, G.W. | 登録日 | 2020-11-11 | 公開日 | 2021-11-24 | 最終更新日 | 2024-06-19 | 実験手法 | X-RAY DIFFRACTION (2.25 Å) | 主引用文献 | Metadynamics simulations of CK2 compound unbinding to understand slow dissociation kinetics. To Be Published
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7AYA
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![BU of 7aya by Molmil](/molmil-images/mine/7aya) | |
7Q7V
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![BU of 7q7v by Molmil](/molmil-images/mine/7q7v) | Crystal structure of human BCL6 BTB domain in complex with compound 12a | 分子名称: | 1,2-ETHANEDIOL, 2-chloranyl-4-[[(2R)-2-cyclopropyl-7-methyl-6-oxidanylidene-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-10-yl]amino]pyridine-3-carbonitrile, B-cell lymphoma 6 protein, ... | 著者 | Rodrigues, M.J, Le Bihan, Y.-V, van Montfort, R.L.M. | 登録日 | 2021-11-09 | 公開日 | 2022-06-15 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.81 Å) | 主引用文献 | Optimizing Shape Complementarity Enables the Discovery of Potent Tricyclic BCL6 Inhibitors. J.Med.Chem., 65, 2022
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7Q7U
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![BU of 7q7u by Molmil](/molmil-images/mine/7q7u) | Crystal structure of human BCL6 BTB domain in complex with compound 9a | 分子名称: | 2-chloranyl-4-[[(2S)-2,7-dimethyl-6-oxidanylidene-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-10-yl]amino]pyridine-3-carbonitrile, B-cell lymphoma 6 protein | 著者 | Le Bihan, Y.-V, van Montfort, R.L.M. | 登録日 | 2021-11-09 | 公開日 | 2022-06-15 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.78 Å) | 主引用文献 | Optimizing Shape Complementarity Enables the Discovery of Potent Tricyclic BCL6 Inhibitors. J.Med.Chem., 65, 2022
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7Q7T
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![BU of 7q7t by Molmil](/molmil-images/mine/7q7t) | Crystal structure of human BCL6 BTB domain in complex with compound 7 | 分子名称: | 1,2-ETHANEDIOL, 2-chloranyl-4-[[(2S)-2,7-dimethyl-5,6-bis(oxidanylidene)-2,3-dihydro-1H-[1,4]oxazepino[6,5-c]quinolin-10-yl]amino]pyridine-3-carbonitrile, ALA-TRP-VAL-ILE-PRO-ALA, ... | 著者 | Rodrigues, M.J, Le Bihan, Y.-V, van Montfort, R.L.M. | 登録日 | 2021-11-09 | 公開日 | 2022-06-15 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.46 Å) | 主引用文献 | Optimizing Shape Complementarity Enables the Discovery of Potent Tricyclic BCL6 Inhibitors. J.Med.Chem., 65, 2022
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7Q7R
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![BU of 7q7r by Molmil](/molmil-images/mine/7q7r) | Crystal structure of human BCL6 BTB domain in complex with compound 1 | 分子名称: | 2-chloranyl-4-[[(2S)-2-cyclopropyl-3,3-bis(fluoranyl)-7-methyl-6-oxidanylidene-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-10-yl]amino]pyridine-3-carbonitrile, B-cell lymphoma 6 protein, CHLORIDE ION | 著者 | Le Bihan, Y.-V, van Montfort, R.L.M. | 登録日 | 2021-11-09 | 公開日 | 2022-06-15 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | 主引用文献 | Optimizing Shape Complementarity Enables the Discovery of Potent Tricyclic BCL6 Inhibitors. J.Med.Chem., 65, 2022
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7ZWQ
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![BU of 7zwq by Molmil](/molmil-images/mine/7zwq) | Crystal structure of human BCL6 BTB domain in complex with compound 10 | 分子名称: | 1,2-ETHANEDIOL, B-cell lymphoma 6 protein, DIMETHYL SULFOXIDE, ... | 著者 | Rodrigues, M.J, Le Bihan, Y.-V, van Montfort, R.L.M. | 登録日 | 2022-05-19 | 公開日 | 2022-11-16 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | 主引用文献 | Discovering cell-active BCL6 inhibitors: effectively combining biochemical HTS with multiple biophysical techniques, X-ray crystallography and cell-based assays. Sci Rep, 12, 2022
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7ZWY
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![BU of 7zwy by Molmil](/molmil-images/mine/7zwy) | Crystal structure of human BCL6 BTB domain in complex with compound 21 | 分子名称: | 1,2-ETHANEDIOL, 2-chloranyl-4-[(phenylmethyl)amino]pyridine-3-carbonitrile, ALA-TRP-VAL-ILE-PRO-ALA, ... | 著者 | Shetty, K, Le Bihan, Y.-V, van Montfort, R.L.M. | 登録日 | 2022-05-19 | 公開日 | 2022-11-16 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | 主引用文献 | Discovering cell-active BCL6 inhibitors: effectively combining biochemical HTS with multiple biophysical techniques, X-ray crystallography and cell-based assays. Sci Rep, 12, 2022
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7ZWN
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![BU of 7zwn by Molmil](/molmil-images/mine/7zwn) | Crystal structure of human BCL6 BTB domain in complex with a WVIP peptide | 分子名称: | 1,2-ETHANEDIOL, ALA-TRP-VAL-ILE-PRO-ALA, B-cell lymphoma 6 protein, ... | 著者 | Shetty, K, Le Bihan, Y.-V, van Montfort, R.L.M. | 登録日 | 2022-05-19 | 公開日 | 2022-11-16 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (2.05 Å) | 主引用文献 | Discovering cell-active BCL6 inhibitors: effectively combining biochemical HTS with multiple biophysical techniques, X-ray crystallography and cell-based assays. Sci Rep, 12, 2022
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7ZWW
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![BU of 7zww by Molmil](/molmil-images/mine/7zww) | Crystal structure of human BCL6 BTB domain in complex with compound 18 | 分子名称: | 1,2-ETHANEDIOL, 1,3-dimethyl-5-[(6-morpholin-4-ylpyrimidin-4-yl)amino]benzimidazol-2-one, B-cell lymphoma 6 protein | 著者 | Rodrigues, M.J, Le Bihan, Y.-V, van Montfort, R.L.M. | 登録日 | 2022-05-19 | 公開日 | 2022-11-16 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.67 Å) | 主引用文献 | Discovering cell-active BCL6 inhibitors: effectively combining biochemical HTS with multiple biophysical techniques, X-ray crystallography and cell-based assays. Sci Rep, 12, 2022
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7B9L
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![BU of 7b9l by Molmil](/molmil-images/mine/7b9l) | MEK1 in complex with compound 23 | 分子名称: | Dual specificity mitogen-activated protein kinase kinase 1,Dual specificity mitogen-activated protein kinase kinase 1, GLYCEROL, MAGNESIUM ION, ... | 著者 | Kack, H, Oster, L. | 登録日 | 2020-12-14 | 公開日 | 2021-03-03 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | 主引用文献 | Fragment-Based Discovery of Novel Allosteric MEK1 Binders. Acs Med.Chem.Lett., 12, 2021
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7B94
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![BU of 7b94 by Molmil](/molmil-images/mine/7b94) | MEK1 in complex with compound 6 | 分子名称: | 2-(4-iodophenyl)-8~{H}-imidazo[1,2-c]pyrimidin-5-one, Dual specificity mitogen-activated protein kinase kinase 1,Dual specificity mitogen-activated protein kinase kinase 1, MAGNESIUM ION, ... | 著者 | Kack, H, Oster, L. | 登録日 | 2020-12-14 | 公開日 | 2021-03-03 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Fragment-Based Discovery of Novel Allosteric MEK1 Binders. Acs Med.Chem.Lett., 12, 2021
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7OKL
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![BU of 7okl by Molmil](/molmil-images/mine/7okl) | Crystal structure of human BCL6 BTB domain in complex with compound 13e | 分子名称: | 1,2-ETHANEDIOL, 2-chloranyl-4-[[1-methyl-2-oxidanylidene-4-[[(1R)-1-pyrimidin-2-ylethyl]amino]quinolin-6-yl]amino]pyridine-3-carbonitrile, ALA-TRP-VAL-ILE-PRO-ALA, ... | 著者 | Rodrigues, M.J, Le Bihan, Y.-V, van Montfort, R.L.M. | 登録日 | 2021-05-17 | 公開日 | 2021-12-08 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.2 Å) | 主引用文献 | Into Deep Water: Optimizing BCL6 Inhibitors by Growing into a Solvated Pocket. J.Med.Chem., 64, 2021
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7OKD
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![BU of 7okd by Molmil](/molmil-images/mine/7okd) | Crystal structure of human BCL6 BTB domain in complex with compound 25 | 分子名称: | 1,2-ETHANEDIOL, 2-chloranyl-4-[[4-[2-(5-cyclopropylpyrimidin-2-yl)propan-2-ylamino]-1-methyl-2-oxidanylidene-quinolin-6-yl]amino]pyridine-3-carbonitrile, B-cell lymphoma 6 protein, ... | 著者 | Gunnell, E.A, Le Bihan, Y.-V, van Montfort, R.L.M. | 登録日 | 2021-05-17 | 公開日 | 2021-12-08 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.94 Å) | 主引用文献 | Into Deep Water: Optimizing BCL6 Inhibitors by Growing into a Solvated Pocket. J.Med.Chem., 64, 2021
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7OKM
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![BU of 7okm by Molmil](/molmil-images/mine/7okm) | Crystal structure of human BCL6 BTB domain in complex with compound 13g | 分子名称: | 1,2-ETHANEDIOL, 2-chloranyl-4-[[1-methyl-2-oxidanylidene-4-(2-pyrimidin-2-ylpropan-2-ylamino)quinolin-6-yl]amino]pyridine-3-carbonitrile, ALA-TRP-VAL-ILE-PRO-ALA, ... | 著者 | Rodrigues, M.J, Le Bihan, Y.-V, van Montfort, R.L.M. | 登録日 | 2021-05-17 | 公開日 | 2021-12-08 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.48 Å) | 主引用文献 | Into Deep Water: Optimizing BCL6 Inhibitors by Growing into a Solvated Pocket. J.Med.Chem., 64, 2021
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7B7R
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![BU of 7b7r by Molmil](/molmil-images/mine/7b7r) | MEK1 in complex with compound 4 | 分子名称: | 2-[5-[ethyl(methyl)amino]imidazo[1,2-a]pyrimidin-7-yl]phenol, Dual specificity mitogen-activated protein kinase kinase 1,Dual specificity mitogen-activated protein kinase kinase 1, MAGNESIUM ION, ... | 著者 | Kack, H, Oster, L. | 登録日 | 2020-12-11 | 公開日 | 2021-03-03 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | 主引用文献 | Fragment-Based Discovery of Novel Allosteric MEK1 Binders. Acs Med.Chem.Lett., 12, 2021
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7B3M
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![BU of 7b3m by Molmil](/molmil-images/mine/7b3m) | MEK1 in complex with compound 6 | 分子名称: | 1~{H}-indol-2-yl(pyridin-3-yl)methanone, Dual specificity mitogen-activated protein kinase kinase 1,Dual specificity mitogen-activated protein kinase kinase 1, MAGNESIUM ION, ... | 著者 | Kack, H, Oster, L. | 登録日 | 2020-12-01 | 公開日 | 2021-03-03 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | Fragment-Based Discovery of Novel Allosteric MEK1 Binders. Acs Med.Chem.Lett., 12, 2021
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6TOG
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![BU of 6tog by Molmil](/molmil-images/mine/6tog) | Crystal structure of human BCL6 BTB domain in complex with compound 5 | 分子名称: | 2-chloranyl-4-(cyclopropylmethylamino)pyridine-3-carbonitrile, ALA-TRP-VAL-ILE-PRO-ALA, B-cell lymphoma 6 protein, ... | 著者 | Shetty, K, Le Bihan, Y.-V, van Montfort, R.L.M. | 登録日 | 2019-12-11 | 公開日 | 2020-04-22 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.69 Å) | 主引用文献 | AchievingIn VivoTarget Depletion through the Discovery and Optimization of Benzimidazolone BCL6 Degraders. J.Med.Chem., 63, 2020
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6TOM
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![BU of 6tom by Molmil](/molmil-images/mine/6tom) | Crystal structure of human BCL6 BTB domain in complex with compound 1 | 分子名称: | 1,2-ETHANEDIOL, 5-[[2-[(3~{S},5~{R})-4,4-bis(fluoranyl)-3,5-dimethyl-piperidin-1-yl]-5-chloranyl-pyrimidin-4-yl]amino]-1-methyl-3-(3-methyl-3-oxidanyl-butyl)benzimidazol-2-one, B-cell lymphoma 6 protein | 著者 | Rodrigues, M.J, Le Bihan, Y.-V, van Montfort, R.L.M. | 登録日 | 2019-12-11 | 公開日 | 2020-04-22 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | AchievingIn VivoTarget Depletion through the Discovery and Optimization of Benzimidazolone BCL6 Degraders. J.Med.Chem., 63, 2020
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6TOF
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![BU of 6tof by Molmil](/molmil-images/mine/6tof) | Crystal structure of human BCL6 BTB domain in complex with compound 4 | 分子名称: | 1,2-ETHANEDIOL, 2-[(1,3-dimethyl-2-oxidanylidene-benzimidazol-5-yl)amino]pyridine-3-carbonitrile, ALA-TRP-VAL-ILE-PRO-ALA, ... | 著者 | Shetty, K, Rodrigues, M.J, Le Bihan, Y.-V, van Montfort, R.L.M. | 登録日 | 2019-12-11 | 公開日 | 2020-04-22 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.67 Å) | 主引用文献 | AchievingIn VivoTarget Depletion through the Discovery and Optimization of Benzimidazolone BCL6 Degraders. J.Med.Chem., 63, 2020
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6TOK
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![BU of 6tok by Molmil](/molmil-images/mine/6tok) | Crystal structure of human BCL6 BTB domain in complex with compound 23d | 分子名称: | 1,2-ETHANEDIOL, 5-[[5-chloranyl-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(3-methyl-3-oxidanyl-butyl)benzimidazol-2-one, ALA-TRP-VAL-ILE-PRO-ALA, ... | 著者 | Rodrigues, M.J, Le Bihan, Y.-V, van Montfort, R.L.M. | 登録日 | 2019-12-11 | 公開日 | 2020-04-22 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.43 Å) | 主引用文献 | AchievingIn VivoTarget Depletion through the Discovery and Optimization of Benzimidazolone BCL6 Degraders. J.Med.Chem., 63, 2020
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6TON
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![BU of 6ton by Molmil](/molmil-images/mine/6ton) | Crystal structure of human BCL6 BTB domain in complex with compound 25b | 分子名称: | 1,2-ETHANEDIOL, 5-[[5-chloranyl-2-(2,2,6,6-tetramethylmorpholin-4-yl)pyrimidin-4-yl]amino]-1-methyl-3-(3-methyl-3-oxidanyl-butyl)benzimidazol-2-one, ALA-TRP-VAL-ILE-PRO-ALA, ... | 著者 | Rodrigues, M.J, Le Bihan, Y.-V, van Montfort, R.L.M. | 登録日 | 2019-12-11 | 公開日 | 2020-04-22 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (2.36 Å) | 主引用文献 | AchievingIn VivoTarget Depletion through the Discovery and Optimization of Benzimidazolone BCL6 Degraders. J.Med.Chem., 63, 2020
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6TOL
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![BU of 6tol by Molmil](/molmil-images/mine/6tol) | Crystal structure of human BCL6 BTB domain in complex with compound 25a | 分子名称: | 1,2-ETHANEDIOL, 5-[[5-chloranyl-2-[(2~{S},6~{R})-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]amino]-1-methyl-3-(3-methyl-3-oxidanyl-butyl)benzimidazol-2-one, B-cell lymphoma 6 protein, ... | 著者 | Rodrigues, M.J, Le Bihan, Y.-V, van Montfort, R.L.M. | 登録日 | 2019-12-11 | 公開日 | 2020-04-22 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.64 Å) | 主引用文献 | AchievingIn VivoTarget Depletion through the Discovery and Optimization of Benzimidazolone BCL6 Degraders. J.Med.Chem., 63, 2020
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