2B8V
 
 | | Crystal structure of human Beta-secretase complexed with L-L000430,469 | | 分子名称: | 3-BENZOYL-N-[(1S,2R)-1-BENZYL-3-(CYCLOPROPYLAMINO)-2-HYDROXYPROPYL]-5-[METHYL(METHYLSULFONYL)AMINO]BENZAMIDE, Beta-secretase 1 | | 著者 | Stachel, S.J, Coburn, C.A, Steele, T.G, Crouthamel, M.-C, Pietrak, B.L, Lai, M.-T, Holloway, M.K, Munshi, S.K, Graham, S.L, Vacca, J.P. | | 登録日 | 2005-10-10 | | 公開日 | 2005-12-06 | | 最終更新日 | 2023-08-23 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Conformationally biased P3 amide replacements of beta-secretase inhibitors.
Bioorg.Med.Chem.Lett., 16, 2006
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7L1U
 | | Orexin Receptor 2 (OX2R) in Complex with G Protein and Natural Peptide-Agonist Orexin B (OxB) | | 分子名称: | Engineered Guanine nucleotide-binding protein subunit alpha, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, ... | | 著者 | Hong, C, Byrne, N.J, Zamlynny, B, Tummala, S, Xiao, L, Shipman, J.M, Partridge, A.T, Minnick, C, Breslin, M.J, Rudd, M.T, Stachel, S.J, Rada, V.L, Kern, J.C, Armacost, K.A, Hollingsworth, S.A, O'Brien, J.A, Hall, D.L, McDonald, T.P, Strickland, C, Brooun, A, Soisson, S.M, Hollenstein, K. | | 登録日 | 2020-12-15 | | 公開日 | 2021-02-10 | | 最終更新日 | 2021-02-17 | | 実験手法 | ELECTRON MICROSCOPY (3.2 Å) | | 主引用文献 | Structures of active-state orexin receptor 2 rationalize peptide and small-molecule agonist recognition and receptor activation.
Nat Commun, 12, 2021
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7L1V
 | | Orexin Receptor 2 (OX2R) in Complex with G Protein and Small-Molecule Agonist Compound 1 | | 分子名称: | 4'-methoxy-N,N-dimethyl-3'-{[3-(2-{[2-(2H-1,2,3-triazol-2-yl)benzene-1-carbonyl]amino}ethyl)phenyl]sulfamoyl}[1,1'-biphenyl]-3-carboxamide, Engineered Guanine nucleotide-binding protein subunit alpha, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ... | | 著者 | Hong, C, Byrne, N.J, Zamlynny, B, Tummala, S, Xiao, L, Shipman, J.M, Partridge, A.T, Minnick, C, Breslin, M.J, Rudd, M.T, Stachel, S.J, Rada, V.L, Kern, J.C, Armacost, K.A, Hollingsworth, S.A, O'Brien, J.A, Hall, D.L, McDonald, T.P, Strickland, C, Brooun, A, Soisson, S.M, Hollenstein, K. | | 登録日 | 2020-12-15 | | 公開日 | 2021-02-10 | | 最終更新日 | 2024-10-30 | | 実験手法 | ELECTRON MICROSCOPY (3 Å) | | 主引用文献 | Structures of active-state orexin receptor 2 rationalize peptide and small-molecule agonist recognition and receptor activation.
Nat Commun, 12, 2021
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6X3L
 | | Sortilin-Progranulin Interaction With Compound 2 | | 分子名称: | 1-benzyl-3-tert-butyl-1H-pyrazole-5-carboxylic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, ... | | 著者 | Parthasarathy, G, Soisson, S.M. | | 登録日 | 2020-05-21 | | 公開日 | 2020-08-12 | | 最終更新日 | 2024-10-23 | | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | | 主引用文献 | Identification of potent inhibitors of the sortilin-progranulin interaction.
Bioorg.Med.Chem.Lett., 30, 2020
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6X48
 | | Sortilin-Progranulin Interaction With Compound 17 | | 分子名称: | GLYCEROL, N-(3,5-dichlorobenzene-1-carbonyl)-5,5-dimethyl-L-norleucine, Sortilin, ... | | 著者 | Parthasarathy, G, Soisson, S.M. | | 登録日 | 2020-05-22 | | 公開日 | 2020-08-12 | | 最終更新日 | 2024-10-09 | | 実験手法 | X-RAY DIFFRACTION (2.9 Å) | | 主引用文献 | Identification of potent inhibitors of the sortilin-progranulin interaction.
Bioorg.Med.Chem.Lett., 30, 2020
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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 | | 最終更新日 | 2024-10-30 | | 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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6X4H
 | | Sortilin-Progranulin Interaction With Compound 24 | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 4-methyl-N-(6-phenoxypyridine-3-carbonyl)-L-leucine, GLYCEROL, ... | | 著者 | Parthasarathy, G, Soisson, S.M, Klein, D. | | 登録日 | 2020-05-22 | | 公開日 | 2020-08-12 | | 最終更新日 | 2024-10-23 | | 実験手法 | X-RAY DIFFRACTION (2.9 Å) | | 主引用文献 | Identification of potent inhibitors of the sortilin-progranulin interaction.
Bioorg.Med.Chem.Lett., 30, 2020
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3H0B
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2B8L
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5HJP
 | | Identification of LXRbeta selective agonists for the treatment of Alzheimer's Disease | | 分子名称: | 2-chloro-4-{1'-[(2R)-2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]-4,4'-bipiperidin-1-yl}-N,N-dimethylbenzamide, DI(HYDROXYETHYL)ETHER, Oxysterols receptor LXR-beta, ... | | 著者 | Parthasarathy, G, Klein, D. | | 登録日 | 2016-01-13 | | 公開日 | 2016-04-06 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | | 主引用文献 | Identification and in Vivo Evaluation of Liver X Receptor beta-Selective Agonists for the Potential Treatment of Alzheimer's Disease.
J.Med.Chem., 59, 2016
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5HJS
 | | Identification of LXRbeta selective agonists for the treatment of Alzheimer's Disease | | 分子名称: | 2-chloro-4-{1'-[(2R)-2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]-4,4'-bipiperidin-1-yl}-N,N-dimethylbenzamide, Nuclear receptor coactivator 1, Oxysterols receptor LXR-alpha, ... | | 著者 | Parthasarathy, G, Klein, D. | | 登録日 | 2016-01-13 | | 公開日 | 2016-04-06 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.72 Å) | | 主引用文献 | Identification and in Vivo Evaluation of Liver X Receptor beta-Selective Agonists for the Potential Treatment of Alzheimer's Disease.
J.Med.Chem., 59, 2016
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6CYB
 | | PDE2 in complex with compound 7 | | 分子名称: | 1,2-ETHANEDIOL, 3-(2,2,2-trifluoroethyl)-1-{(1S)-1-[4-(trifluoromethyl)phenyl]ethyl}-1H-pyrazolo[3,4-d]pyrimidine-4,6(5H,7H)-dione, MAGNESIUM ION, ... | | 著者 | Lu, J. | | 登録日 | 2018-04-05 | | 公開日 | 2018-09-19 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.62 Å) | | 主引用文献 | Structure-Guided Design and Procognitive Assessment of a Potent and Selective Phosphodiesterase 2A Inhibitor.
ACS Med Chem Lett, 9, 2018
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6CYD
 | | PDE2 in complex with compound 7 | | 分子名称: | 1,2-ETHANEDIOL, 3-(hydroxymethyl)-6-methyl-1-{(1S)-1-[4-(trifluoromethyl)phenyl]ethyl}-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one, MAGNESIUM ION, ... | | 著者 | Lu, J. | | 登録日 | 2018-04-05 | | 公開日 | 2018-09-19 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.69 Å) | | 主引用文献 | Structure-Guided Design and Procognitive Assessment of a Potent and Selective Phosphodiesterase 2A Inhibitor.
ACS Med Chem Lett, 9, 2018
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6CYC
 | | PDE2 in complex with compound 5 | | 分子名称: | 1,2-ETHANEDIOL, 3-(hydroxymethyl)-1-{(1S)-1-[4-(trifluoromethyl)phenyl]ethyl}-1H-pyrazolo[3,4-d]pyrimidine-4,6(5H,7H)-dione, MAGNESIUM ION, ... | | 著者 | Lu, J. | | 登録日 | 2018-04-05 | | 公開日 | 2018-09-19 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.54 Å) | | 主引用文献 | Structure-Guided Design and Procognitive Assessment of a Potent and Selective Phosphodiesterase 2A Inhibitor.
ACS Med Chem Lett, 9, 2018
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4PMS
 | | The structure of TrkA kinase bound to the inhibitor 4-naphthalen-1-yl-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxylic acid | | 分子名称: | 4-(naphthalen-1-yl)-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxylic acid, ACETATE ION, CHLORIDE ION, ... | | 著者 | Su, H.P. | | 登録日 | 2014-05-22 | | 公開日 | 2014-06-18 | | 最終更新日 | 2023-12-27 | | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | | 主引用文献 | Maximizing diversity from a kinase screen: identification of novel and selective pan-Trk inhibitors for chronic pain.
J.Med.Chem., 57, 2014
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4PMT
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4PMP
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4PMM
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4ZPE
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4ZPF
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4ZPG
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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 | 2024-10-09 | | 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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6B97
 | | Crystal structure of PDE2 in complex with complex 9 | | 分子名称: | 1,2-ETHANEDIOL, 6-chloro-1-methyl-N-{(1R)-1-[4-(trifluoromethyl)phenyl]ethyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine, MAGNESIUM ION, ... | | 著者 | Lu, J. | | 登録日 | 2017-10-10 | | 公開日 | 2017-11-22 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.76 Å) | | 主引用文献 | The identification of a novel lead class for phosphodiesterase 2 inhibition by fragment-based drug design.
Bioorg. Med. Chem. Lett., 27, 2017
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2QZL
 | | Crystal Structure of human Beta Secretase complexed with IXS | | 分子名称: | Beta-secretase 1, N-[(1S)-1-benzyl-2-{[(1S)-2-(isobutylamino)-1-methyl-2-oxoethyl]amino}ethyl]-N'-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]isophthalamide | | 著者 | Munshi, S. | | 登録日 | 2007-08-16 | | 公開日 | 2008-04-22 | | 最終更新日 | 2024-10-09 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | BACE-1 inhibition by a series of psi[CH2NH] reduced amide isosteres
Bioorg.Med.Chem.Lett., 16, 2006
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1TQF
 | | Crystal structure of human Beta secretase complexed with inhibitor | | 分子名称: | 3-{2-[(5-AMINOPENTYL)AMINO]-2-OXOETHOXY}-5-({[1-(4-FLUOROPHENYL)ETHYL]AMINO}CARBONYL)PHENYL PHENYLMETHANESULFONATE, Beta-secretase 1 | | 著者 | Munshi, S, Chen, Z, Kuo, L. | | 登録日 | 2004-06-17 | | 公開日 | 2004-11-09 | | 最終更新日 | 2024-10-16 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Identification of a small molecule nonpeptide active site beta-secretase inhibitor that displays a nontraditional binding mode for aspartyl proteases.
J.Med.Chem., 47, 2004
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