3IVI
| Design and Synthesis of Potent BACE-1 Inhibitors with Cellular Activity: Structure-Activity Relationship of P1 Substituents | 分子名称: | Beta-secretase 1, GLYCEROL, N-[(1S,2R)-3-{[(5S)-5-(3-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]amino}-1-(3,5-difluorobenzyl)-2-hydroxypropyl]acetamide, ... | 著者 | Pan, H. | 登録日 | 2009-09-01 | 公開日 | 2010-01-05 | 最終更新日 | 2011-07-13 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | Design and synthesis of cell potent BACE-1 inhibitors: structure-activity relationship of P1' substituents. Bioorg.Med.Chem.Lett., 19, 2009
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3IVH
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3NSH
| BACE-1 in complex with ELN475957 | 分子名称: | Beta-secretase 1, N-[(1S,2R)-1-(3,5-difluorobenzyl)-3-({1-[4-(2,2-dimethylpropyl)thiophen-2-yl]cyclopropyl}amino)-2-hydroxypropyl]acetamide | 著者 | Probst, G.D, Bowers, S, Sealy, J.M, Brecht, E, Yao, N. | 登録日 | 2010-07-01 | 公開日 | 2010-09-22 | 最終更新日 | 2023-12-27 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | Design and synthesis of hydroxyethylamine (HEA) BACE-1 inhibitors: structure-activity relationship of the aryl region. Bioorg.Med.Chem.Lett., 20, 2010
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3QI1
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7X53
| cytochrome P450 monooxygenase | 分子名称: | Cytochrome P450 family protein, PROTOPORPHYRIN IX CONTAINING FE | 著者 | Yan, Y, Zheng, C. | 登録日 | 2022-03-03 | 公開日 | 2023-03-08 | 最終更新日 | 2024-05-29 | 実験手法 | X-RAY DIFFRACTION (3.35 Å) | 主引用文献 | Structure of cytochrome P450 monooxygenase at 3.35 Angstroms resolution. To Be Published
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8EA8
| NKG2D complexed with inhibitor 4a | 分子名称: | DI(HYDROXYETHYL)ETHER, N-{(1S)-2-(dimethylamino)-2-oxo-1-[3-(trifluoromethyl)phenyl]ethyl}-4-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide, NKG2-D type II integral membrane protein, ... | 著者 | Thompson, A.A, Grant, J.C, Karpowich, N.K, Sharma, S. | 登録日 | 2022-08-28 | 公開日 | 2023-05-03 | 最終更新日 | 2023-10-25 | 実験手法 | X-RAY DIFFRACTION (1.77 Å) | 主引用文献 | Identification of small-molecule protein-protein interaction inhibitors for NKG2D. Proc.Natl.Acad.Sci.USA, 120, 2023
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8EA7
| NKG2D complexed with inhibitor 3g | 分子名称: | (4M)-N-{(1S)-2-(dimethylamino)-2-oxo-1-[3-(trifluoromethyl)phenyl]ethyl}-4-(1-methyl-1H-pyrazol-5-yl)-4'-(trifluoromethyl)[1,1'-biphenyl]-2-carboxamide, DI(HYDROXYETHYL)ETHER, NKG2-D type II integral membrane protein | 著者 | Thompson, A.A, Grant, J.C, Karpowich, N.K, Sharma, S. | 登録日 | 2022-08-28 | 公開日 | 2023-05-03 | 最終更新日 | 2023-05-10 | 実験手法 | X-RAY DIFFRACTION (1.28 Å) | 主引用文献 | Identification of small-molecule protein-protein interaction inhibitors for NKG2D. Proc.Natl.Acad.Sci.USA, 120, 2023
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8EA5
| NKG2D complexed with inhibitor 1a | 分子名称: | (3S,5aS,8aR)-3-benzyl-6-[(3,5-dichlorophenyl)methyl]-1,4-dimethyloctahydropyrrolo[3,2-e][1,4]diazepine-2,5-dione, NKG2-D type II integral membrane protein, TRIETHYLENE GLYCOL | 著者 | Thompson, A.A, Grant, J.C, Karpowich, N.K, Sharma, S. | 登録日 | 2022-08-28 | 公開日 | 2023-05-03 | 最終更新日 | 2023-05-10 | 実験手法 | X-RAY DIFFRACTION (1.63 Å) | 主引用文献 | Identification of small-molecule protein-protein interaction inhibitors for NKG2D. Proc.Natl.Acad.Sci.USA, 120, 2023
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8EA9
| NKG2D complexed with inhibitor 4d | 分子名称: | DI(HYDROXYETHYL)ETHER, N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-(dimethylamino)-2-oxoethyl]-4-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide, NKG2-D type II integral membrane protein, ... | 著者 | Thompson, A.A, Grant, J.C, Karpowich, N.K, Sharma, S. | 登録日 | 2022-08-28 | 公開日 | 2023-05-03 | 最終更新日 | 2023-05-10 | 実験手法 | X-RAY DIFFRACTION (1.58 Å) | 主引用文献 | Identification of small-molecule protein-protein interaction inhibitors for NKG2D. Proc.Natl.Acad.Sci.USA, 120, 2023
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8EAB
| NKG2D complexed with inhibitor 4f | 分子名称: | DI(HYDROXYETHYL)ETHER, N-[(1S)-2-oxo-1-[3-(trifluoromethyl)phenyl]-2-({4-[4-(trifluoromethyl)phenyl]pyridin-3-yl}amino)ethyl]-4-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide, NKG2-D type II integral membrane protein | 著者 | Thompson, A.A, Grant, J.C, Karpowich, N.K, Sharma, S. | 登録日 | 2022-08-28 | 公開日 | 2023-05-03 | 最終更新日 | 2023-05-10 | 実験手法 | X-RAY DIFFRACTION (1.44 Å) | 主引用文献 | Identification of small-molecule protein-protein interaction inhibitors for NKG2D. Proc.Natl.Acad.Sci.USA, 120, 2023
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8EA6
| NKG2D complexed with inhibitor 3e | 分子名称: | N-{(1S)-2-(dimethylamino)-2-oxo-1-[3-(trifluoromethyl)phenyl]ethyl}-4'-(trifluoromethyl)[1,1'-biphenyl]-2-carboxamide, NKG2-D type II integral membrane protein | 著者 | Thompson, A.A, Grant, J.C, Karpowich, N.K, Sharma, S. | 登録日 | 2022-08-28 | 公開日 | 2023-05-03 | 最終更新日 | 2023-10-25 | 実験手法 | X-RAY DIFFRACTION (1.73 Å) | 主引用文献 | Identification of small-molecule protein-protein interaction inhibitors for NKG2D. Proc.Natl.Acad.Sci.USA, 120, 2023
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8EAA
| NKG2D complexed with inhibitor 4e | 分子名称: | DI(HYDROXYETHYL)ETHER, GLYCEROL, N-{(1S)-2-(dimethylamino)-1-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxoethyl}-4-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide, ... | 著者 | Thompson, A.A, Grant, J.C, Karpowich, N.K, Sharma, S. | 登録日 | 2022-08-28 | 公開日 | 2023-05-03 | 最終更新日 | 2023-10-25 | 実験手法 | X-RAY DIFFRACTION (1.57 Å) | 主引用文献 | Identification of small-molecule protein-protein interaction inhibitors for NKG2D. Proc.Natl.Acad.Sci.USA, 120, 2023
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8SE6
| NKG2D complexed with inhibitor 36 | 分子名称: | N-[(1S)-2-(dimethylamino)-2-oxo-1-{3-[3-(2,2,2-trifluoroethyl)azetidin-1-yl]phenyl}ethyl]-4'-(trifluoromethyl)[1,1'-biphenyl]-2-carboxamide, NKG2-D type II integral membrane protein, TETRAETHYLENE GLYCOL, ... | 著者 | Thompson, A.A, Grant, J.C, Karpowich, N.K, Sharma, S. | 登録日 | 2023-04-08 | 公開日 | 2023-10-11 | 最終更新日 | 2023-11-01 | 実験手法 | X-RAY DIFFRACTION (1.36 Å) | 主引用文献 | Development of small molecule inhibitors of natural killer group 2D receptor (NKG2D). Bioorg.Med.Chem.Lett., 96, 2023
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8SE5
| NKG2D complexed with inhibitor 14 | 分子名称: | DI(HYDROXYETHYL)ETHER, N-{(1S)-2-[(1R,5S,6S)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxo-1-[3-(trifluoromethyl)phenyl]ethyl}-4'-(trifluoromethyl)[1,1'-biphenyl]-2-carboxamide, NKG2-D type II integral membrane protein, ... | 著者 | Thompson, A.A, Grant, J.C, Karpowich, N.K, Sharma, S. | 登録日 | 2023-04-08 | 公開日 | 2023-10-11 | 最終更新日 | 2023-11-01 | 実験手法 | X-RAY DIFFRACTION (1.43 Å) | 主引用文献 | Development of small molecule inhibitors of natural killer group 2D receptor (NKG2D). Bioorg.Med.Chem.Lett., 96, 2023
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4I6H
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4I5P
| Selective & Brain-Permeable Polo-like Kinase-2 (Plk-2) Inhibitors that Reduce -Synuclein Phosphorylation in Rat Brain | 分子名称: | (7R)-8-cyclopentyl-7-ethyl-5-methyl-2-(1H-pyrrol-2-yl)-7,8-dihydropteridin-6(5H)-one, Serine/threonine-protein kinase PLK2 | 著者 | Aubele, D.L, Hom, R.K, Adler, M, Galemmo Jr, R.A, Bowers, S, Truong, A.P, Pan, H, Beroza, P. | 登録日 | 2012-11-28 | 公開日 | 2013-12-25 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (1.738 Å) | 主引用文献 | Selective and brain-permeable polo-like kinase-2 (Plk-2) inhibitors that reduce alpha-synuclein phosphorylation in rat brain. Chemmedchem, 8, 2013
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4I6B
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4I6F
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3OY1
| Highly Selective c-Jun N-Terminal Kinase (JNK) 2 and 3 Inhibitors with In Vitro CNS-like Pharmacokinetic Properties | 分子名称: | 5-[2-(cyclohexylamino)pyridin-4-yl]-4-naphthalen-2-yl-2-(tetrahydro-2H-pyran-4-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one, Mitogen-activated protein kinase 10 | 著者 | Probst, G.D, Bowers, S, Sealy, J.M, Truong, A, Neitz, J, Hom, R.K, Galemmo Jr, R.A, Konradi, A.W, Sham, H.L, Quincy, D, Pan, H, Yao, N. | 登録日 | 2010-09-22 | 公開日 | 2011-08-17 | 最終更新日 | 2024-02-21 | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | 主引用文献 | Highly selective c-Jun N-terminal kinase (JNK) 2 and 3 inhibitors with in vitro CNS-like pharmacokinetic properties prevent neurodegeneration. Bioorg.Med.Chem.Lett., 21, 2011
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4I10
| Structure-based design of novel dihydroisoquinoline BACE-1 inhibitors that do not engage the catalytic aspartates | 分子名称: | 2-{(1S)-1-[(6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)amino]-2-phenylethyl}pyrido[4,3-d]pyrimidin-4(1H)-one, Beta-secretase 1, ZINC ION | 著者 | Lougheed, J.C, Brecht, E, Yao, N.H. | 登録日 | 2012-11-19 | 公開日 | 2013-03-06 | 最終更新日 | 2013-04-24 | 実験手法 | X-RAY DIFFRACTION (2.07 Å) | 主引用文献 | Structure-based design of novel dihydroisoquinoline BACE-1 inhibitors that do not engage the catalytic aspartates. Bioorg.Med.Chem.Lett., 23, 2013
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4I0D
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4I12
| Design and synthesis of thiophene dihydroisoquinolins as novel BACE-1 inhibitors | 分子名称: | 2-{(1S)-1-{[(1Z)-6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1(2H)-ylidene]amino}-2-[2-propyl-4-(1H-pyrazol-4-yl)thiophen-3-yl]ethyl}pyrimidin-4(5H)-one, Beta-secretase 1, SODIUM ION, ... | 著者 | Lougheed, J.C, Brecht, E, Yao, N.H. | 登録日 | 2012-11-19 | 公開日 | 2013-03-06 | 最終更新日 | 2018-01-24 | 実験手法 | X-RAY DIFFRACTION (1.78 Å) | 主引用文献 | Design and synthesis of thiophene dihydroisoquinolines as novel BACE1 inhibitors. Bioorg.Med.Chem.Lett., 23, 2013
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4I0G
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4HZT
| Structure-based design of novel dihydroisoquinoline BACE-1 inhibitors that do not engage the catalytic aspartates | 分子名称: | 3-{(1S)-1-[(6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)amino]-2-phenylethyl}-1,2,4-oxadiazol-5(2H)-one, Beta-secretase 1, ZINC ION | 著者 | Yao, N, Brecht, E. | 登録日 | 2012-11-15 | 公開日 | 2013-03-06 | 最終更新日 | 2013-04-24 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Structure-based design of novel dihydroisoquinoline BACE-1 inhibitors that do not engage the catalytic aspartates. Bioorg.Med.Chem.Lett., 23, 2013
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4I1C
| Design and synthesis of thiophene dihydroisoquinolins as novel BACE-1 inhibitors | 分子名称: | BETA-SECRETASE 1, N-(6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)-3-[2-propyl-4-(1H-pyrazol-4-yl)thiophen-3-yl]-L-alanine, ZINC ION | 著者 | Lougheed, J.C, Brecht, E, Yao, N.H. | 登録日 | 2012-11-20 | 公開日 | 2013-03-06 | 最終更新日 | 2013-07-03 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Design and synthesis of thiophene dihydroisoquinolines as novel BACE1 inhibitors. Bioorg.Med.Chem.Lett., 23, 2013
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