3UFL
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![BU of 3ufl by Molmil](/molmil-images/mine/3ufl) | Discovery of Pyrrolidine-based b-Secretase Inhibitors: Lead Advancement through Conformational Design for Maintenance of Ligand Binding Efficiency | 分子名称: | (1R,4'S)-3,4-dihydro-2H-spiro[naphthalene-1,3'-pyrrolidin]-4'-yl[(2S,4R)-2,4-diphenylpiperidin-1-yl]methanone, Beta-secretase 1, GLYCEROL, ... | 著者 | Allison, T, Munshi, S, Soisson, S.M. | 登録日 | 2011-11-01 | 公開日 | 2012-01-18 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Discovery of pyrrolidine-based beta-secretase inhibitors: Lead advancement through conformational design for maintenance of ligand binding efficiency. Bioorg.Med.Chem.Lett., 22, 2012
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3NAX
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![BU of 3nax by Molmil](/molmil-images/mine/3nax) | PDK1 in complex with inhibitor MP7 | 分子名称: | 1-(3,4-difluorobenzyl)-2-oxo-N-{(1R)-2-[(2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)oxy]-1-phenylethyl}-1,2-dihydropyridine-3-carboxamide, 3-phosphoinositide-dependent protein kinase 1 | 著者 | Yan, Y, Munshi, S.K, Allison, T. | 登録日 | 2010-06-02 | 公開日 | 2010-11-24 | 最終更新日 | 2024-02-21 | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | 主引用文献 | Genetic and pharmacological inhibition of PDK1 in cancer cells: characterization of a selective allosteric kinase inhibitor. J.Biol.Chem., 286, 2011
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3NAY
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![BU of 3nay by Molmil](/molmil-images/mine/3nay) | PDK1 in complex with inhibitor MP6 | 分子名称: | 3-phosphoinositide-dependent protein kinase 1, 4-(2-cyclopropylethylidene)-9-(1H-pyrazol-4-yl)-6-{[(1R)-1,2,2-trimethylpropyl]amino}benzo[c][1,6]naphthyridin-1(4H)-one | 著者 | Yan, Y, Munshi, S.K, Allison, T. | 登録日 | 2010-06-02 | 公開日 | 2010-11-24 | 最終更新日 | 2018-01-24 | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | 主引用文献 | Selective inhibition of PDK1 using an allosteric kinase inhibitor and RNAi impairs cancer cell migration and anchorage-independent growth of primary tumor lines J.Biol.Chem., 2010
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4XUC
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![BU of 4xuc by Molmil](/molmil-images/mine/4xuc) | Synthesis and evaluation of heterocyclic catechol mimics as inhibitors of catechol-O-methyltransferase (COMT): Structure with Cmpd18 (1-(biphenyl-3-yl)-3-hydroxypyridin-4(1H)-one) | 分子名称: | 1-(biphenyl-3-yl)-3-hydroxypyridin-4(1H)-one, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Catechol O-methyltransferase, ... | 著者 | Allison, T, Wolkenberg, S, Sanders, J.M, Soisson, S.M. | 登録日 | 2015-01-25 | 公開日 | 2015-04-15 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Synthesis and Evaluation of Heterocyclic Catechol Mimics as Inhibitors of Catechol-O-methyltransferase (COMT). Acs Med.Chem.Lett., 6, 2015
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4XUD
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![BU of 4xud by Molmil](/molmil-images/mine/4xud) | Synthesis and evaluation of heterocyclic catechol mimics as inhibitors of catechol-O-methyltransferase (COMT): Structure with Cmpd32 ([1-(biphenyl-3-yl)-5-hydroxy-4-oxo-1,4-dihydropyridin-3-yl]boronic acid) | 分子名称: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Catechol O-methyltransferase, MAGNESIUM ION, ... | 著者 | Allison, T, Wolkenberg, S, Sanders, J.M, Soisson, S.M. | 登録日 | 2015-01-25 | 公開日 | 2015-04-15 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | 主引用文献 | Synthesis and Evaluation of Heterocyclic Catechol Mimics as Inhibitors of Catechol-O-methyltransferase (COMT). Acs Med.Chem.Lett., 6, 2015
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4XUE
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![BU of 4xue by Molmil](/molmil-images/mine/4xue) | Synthesis and evaluation of heterocyclic catechol mimics as inhibitors of catechol-O-methyltransferase (COMT): Structure with Cmpd27b | 分子名称: | 2-(biphenyl-3-yl)-5-hydroxy-3-methylpyrimidin-4(3H)-one, Catechol O-methyltransferase, MAGNESIUM ION, ... | 著者 | Allison, T, Wolkenberg, S, Sanders, J.M, Soisson, S.M. | 登録日 | 2015-01-25 | 公開日 | 2015-04-15 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | Synthesis and Evaluation of Heterocyclic Catechol Mimics as Inhibitors of Catechol-O-methyltransferase (COMT). Acs Med.Chem.Lett., 6, 2015
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3EXO
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![BU of 3exo by Molmil](/molmil-images/mine/3exo) | Crystal structure of BACE1 bound to inhibitor | 分子名称: | Beta-secretase 1, GLYCEROL, N-{2-methyl-5-[(6-phenylpyrimidin-4-yl)amino]phenyl}methanesulfonamide, ... | 著者 | Allison, T.J. | 登録日 | 2008-10-16 | 公開日 | 2009-02-03 | 最終更新日 | 2023-12-27 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | Identification of a small molecule beta-secretase inhibitor that binds without catalytic aspartate engagement. Bioorg.Med.Chem.Lett., 19, 2009
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2QZK
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![BU of 2qzk by Molmil](/molmil-images/mine/2qzk) | Crystal structure of human Beta Secretase complexed with I21 | 分子名称: | 2-[(5R)-5-amino-5-methyl-4,16-dioxo-14-phenyl-3-oxa-15-azatricyclo[15.3.1.1~7,11~]docosa-1(21),7(22),8,10,12,14,17,19-octaen-19-yl]benzonitrile, Beta-secretase 1 | 著者 | Munshi, S. | 登録日 | 2007-08-16 | 公開日 | 2008-04-29 | 最終更新日 | 2023-08-30 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Strategies toward improving the brain penetration of macrocyclic tertiary carbinamine BACE-1 inhibitors. Bioorg.Med.Chem.Lett., 17, 2007
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3Q6U
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![BU of 3q6u by Molmil](/molmil-images/mine/3q6u) | Structure of the apo MET receptor kinase in the dually-phosphorylated, activated state | 分子名称: | Hepatocyte growth factor receptor | 著者 | Soisson, S.M, Rickert, K.W, Patel, S.B, Allison, T, Lumb, K.J. | 登録日 | 2011-01-03 | 公開日 | 2011-01-19 | 最終更新日 | 2011-07-13 | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | 主引用文献 | Structural basis for selective small molecule kinase inhibition of activated c-Met. J.Biol.Chem., 286, 2011
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4IWD
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![BU of 4iwd by Molmil](/molmil-images/mine/4iwd) | Structure of dually phosphorylated c-MET receptor kinase in complex with an MK-8033 analog | 分子名称: | 1-{5-oxo-3-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]-5H-benzo[4,5]cyclohepta[1,2-b]pyridin-7-yl}-N-(pyridin-2-ylmethyl)methanesulfonamide, Hepatocyte growth factor receptor | 著者 | Soisson, S.M, Northrup, A, Rickert, K, Patel, S, Allison, T. | 登録日 | 2013-01-23 | 公開日 | 2013-12-11 | 最終更新日 | 2017-11-15 | 実験手法 | X-RAY DIFFRACTION (1.99 Å) | 主引用文献 | Discovery of 1-[3-(1-methyl-1H-pyrazol-4-yl)-5-oxo-5H-benzo[4,5]cyclohepta[1,2-b]pyridin-7-yl]-N-(pyridin-2-ylmethyl)methanesulfonamide (MK-8033): A Specific c-Met/Ron dual kinase inhibitor with preferential affinity for the activated state of c-Met. J.Med.Chem., 56, 2013
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2PH8
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![BU of 2ph8 by Molmil](/molmil-images/mine/2ph8) | Crystal Structure of Human Beta Secretase Complexed with inhibitor | 分子名称: | Beta-secretase 1, N-[(5R,14R)-5-AMINO-5,14-DIMETHYL-4-OXO-3-OXA-18-AZATRICYCLO[15.3.1.1~7,11~]DOCOSA-1(21),7(22),8,10,17,19-HEXAEN-19-YL]-N-METHYLMETHANESULFONAMIDE, SULFATE ION | 著者 | Munshi, S. | 登録日 | 2007-04-10 | 公開日 | 2008-04-22 | 最終更新日 | 2023-08-30 | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | 主引用文献 | Strategies toward improving the brain penetration of macrocyclic tertiary carbinamine BACE-1 inhibitors. Bioorg.Med.Chem.Lett., 17, 2007
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