7NTH
 
 | | Structure of TAK1 in complex with compound 54 | | 分子名称: | 2-[[5-[[2-[bis(fluoranyl)methoxy]phenyl]methyl-[(2~{R})-1-(methylamino)-1-oxidanylidene-propan-2-yl]carbamoyl]-1~{H}-imidazol-2-yl]carbonyl]isoindole-5-carboxamide, DIMETHYL SULFOXIDE, GLYCEROL, ... | | 著者 | Veerman, J.J.N, Bruseker, Y.B, Damen, E, Heijne, E.H, van Bruggen, W, Hekking, K.F.W, Winkel, R, Hupp, C.D, Keefe, A.D, Liu, J, Thomson, H.A, Zhang, Y, Cuozzo, J.W, McRiner, A.J, Mulvihill, M.J, van Rijnsbergen, P, Zech, B, Renzetti, L.M, Babiss, L, Mueller, G. | | 登録日 | 2021-03-09 | | 公開日 | 2021-04-07 | | 最終更新日 | 2024-06-19 | | 実験手法 | X-RAY DIFFRACTION (1.97 Å) | | 主引用文献 | Discovery of 2,4-1 H -Imidazole Carboxamides as Potent and Selective TAK1 Inhibitors.
Acs Med.Chem.Lett., 12, 2021
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7NTI
 | | Structure of TAK1 in complex with compound 22 | | 分子名称: | DIMETHYL SULFOXIDE, GLYCEROL, Mitogen-activated protein kinase 7,TGF-beta-activated kinase 1 and MAP3K7-binding protein 1, ... | | 著者 | Veerman, J.J.N, Bruseker, Y.B, Damen, E, Heijne, E.H, van Bruggen, W, Hekking, K.F.W, Winkel, R, Hupp, C.D, Keefe, A.D, Liu, J, Thomson, H.A, Zhang, Y, Cuozzo, J.W, McRiner, A.J, Mulvihill, M.J, van Rijnsbergen, P, Zech, B, Renzetti, L.M, Babiss, L, Mueller, G. | | 登録日 | 2021-03-09 | | 公開日 | 2021-04-07 | | 最終更新日 | 2024-06-19 | | 実験手法 | X-RAY DIFFRACTION (1.98 Å) | | 主引用文献 | Discovery of 2,4-1 H -Imidazole Carboxamides as Potent and Selective TAK1 Inhibitors.
Acs Med.Chem.Lett., 12, 2021
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5G5V
 | | Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-038 | | 分子名称: | (4AS,8AR)-4-(3-{4-[(3R)-3-HYDROXYPYRROLIDINE-1-, 1,2-ETHANEDIOL, FORMIC ACID, ... | | 著者 | Singh, A.K, Brown, D.G. | | 登録日 | 2016-06-06 | | 公開日 | 2018-03-14 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | Targeting a Subpocket in Trypanosoma brucei Phosphodiesterase B1 (TbrPDEB1) Enables the Structure-Based Discovery of Selective Inhibitors with Trypanocidal Activity.
J. Med. Chem., 61, 2018
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5G57
 | | Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-001 | | 分子名称: | (4~{a}~{S},8~{a}~{R})-2-cycloheptyl-4-[4-methoxy-3-[4-[4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenoxy]butoxy]phenyl]-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-one, DI(HYDROXYETHYL)ETHER, FORMIC ACID, ... | | 著者 | Singh, A.K, Brown, D.G. | | 登録日 | 2016-05-22 | | 公開日 | 2017-11-29 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (1.73 Å) | | 主引用文献 | Targeting a Subpocket in Trypanosoma brucei Phosphodiesterase B1 (TbrPDEB1) Enables the Structure-Based Discovery of Selective Inhibitors with Trypanocidal Activity.
J. Med. Chem., 61, 2018
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5G2B
 | | Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-008 | | 分子名称: | CLASS 1 PHOSPHODIESTERASE PDEB1, FORMIC ACID, GLYCEROL, ... | | 著者 | Singh, A.K, Anthonyrajah, E.S, Brown, D.G. | | 登録日 | 2016-04-07 | | 公開日 | 2017-11-29 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.83 Å) | | 主引用文献 | Targeting a Subpocket in Trypanosoma brucei Phosphodiesterase B1 (TbrPDEB1) Enables the Structure-Based Discovery of Selective Inhibitors with Trypanocidal Activity.
J. Med. Chem., 61, 2018
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5L8Y
 | | Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-937 | | 分子名称: | 2-[(4-{5-[(4aR,8aS)-3-cycloheptyl-4-oxo-3,4,4a,5,8,8a-hexahydrophthalazin-1-yl]-2-methoxyphenyl}phenyl)formamido]-N-(2-hydroxyethyl)acetamide, FORMIC ACID, GLYCEROL, ... | | 著者 | Singh, A.K, Anthonyrajah, E.S, Brown, D.G. | | 登録日 | 2016-06-08 | | 公開日 | 2018-03-14 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (2.14 Å) | | 主引用文献 | Targeting a Subpocket in Trypanosoma brucei Phosphodiesterase B1 (TbrPDEB1) Enables the Structure-Based Discovery of Selective Inhibitors with Trypanocidal Activity.
J. Med. Chem., 61, 2018
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5L8C
 | | Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-039 | | 分子名称: | 4-[5-[(4~{a}~{R},8~{a}~{S})-4-oxidanylidene-3-propan-2-yl-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-yl]-2-methoxy-phenyl]-~{N}-(2-azanyl-2-oxidanylidene-ethyl)benzamide, DI(HYDROXYETHYL)ETHER, FORMIC ACID, ... | | 著者 | Singh, A.K, Anthonyrajah, E.S, Brown, D.G. | | 登録日 | 2016-06-07 | | 公開日 | 2018-03-14 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (2.01 Å) | | 主引用文献 | Targeting a Subpocket in Trypanosoma brucei Phosphodiesterase B1 (TbrPDEB1) Enables the Structure-Based Discovery of Selective Inhibitors with Trypanocidal Activity.
J. Med. Chem., 61, 2018
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5LAQ
 | | Crystal structure of human phosphodiesterase 4B catalytic domain with inhibitor NPD-001 | | 分子名称: | (4~{a}~{S},8~{a}~{R})-2-cycloheptyl-4-[4-methoxy-3-[4-[4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenoxy]butoxy]phenyl]-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-one, ACETATE ION, MAGNESIUM ION, ... | | 著者 | Singh, A.K, Brown, D.G. | | 登録日 | 2016-06-14 | | 公開日 | 2018-03-14 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | Targeting a Subpocket in Trypanosoma brucei Phosphodiesterase B1 (TbrPDEB1) Enables the Structure-Based Discovery of Selective Inhibitors with Trypanocidal Activity.
J. Med. Chem., 61, 2018
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5LBO
 | | Crystal structure of human phosphodiesterase 4D2 catalytic domain with inhibitor NPD-001 | | 分子名称: | (4~{a}~{S},8~{a}~{R})-2-cycloheptyl-4-[4-methoxy-3-[4-[4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenoxy]butoxy]phenyl]-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-one, 1,2-ETHANEDIOL, 2,3-DIHYDROXY-1,4-DITHIOBUTANE, ... | | 著者 | Singh, A.K, Brown, D.G. | | 登録日 | 2016-06-16 | | 公開日 | 2018-03-14 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (2.25 Å) | | 主引用文献 | Targeting a Subpocket in Trypanosoma brucei Phosphodiesterase B1 (TbrPDEB1) Enables the Structure-Based Discovery of Selective Inhibitors with Trypanocidal Activity.
J. Med. Chem., 61, 2018
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5L9H
 | | Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-340 | | 分子名称: | 5-[4-methoxy-3-[4-[4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenoxy]butoxy]phenyl]-4,4-dimethyl-2-propan-2-yl-pyrazol-3-one, FORMIC ACID, GLYCEROL, ... | | 著者 | Singh, A.K, Brown, D.G. | | 登録日 | 2016-06-10 | | 公開日 | 2018-03-14 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (2.25 Å) | | 主引用文献 | Targeting a Subpocket in Trypanosoma brucei Phosphodiesterase B1 (TbrPDEB1) Enables the Structure-Based Discovery of Selective Inhibitors with Trypanocidal Activity.
J. Med. Chem., 61, 2018
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