4QYY
 
 | | Discovery of Novel, Dual Mechanism ERK Inhibitors by Affinity Selection Screening of an Inactive Kinase State | | 分子名称: | (3R)-1-{2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl}-N-(3-chloro-4-hydroxyphenyl)pyrrolidine-3-carboxamide, Mitogen-activated protein kinase 1, SULFATE ION | | 著者 | Deng, Y, Shipps, G.W, Cooper, A, English, J.M, Annis, D.A, Carr, D, Nan, Y, Wang, T, Zhu, Y.H, Chuang, C, Dayananth, P, Hruza, A.W, Xiao, L, Jin, W, Kirschmeier, P, Windsor, W.T, Samatar, A.A. | | 登録日 | 2014-07-26 | | 公開日 | 2014-11-12 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | | 主引用文献 | Discovery of Novel, Dual Mechanism ERK Inhibitors by Affinity Selection Screening of an Inactive Kinase.
J.Med.Chem., 57, 2014
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6DCG
 | | Discovery of MK-8353: An Orally Bioavailable Dual Mechanism ERK Inhibitor for Oncology | | 分子名称: | (3S)-3-(methylsulfanyl)-1-(2-{4-[4-(1-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3,6-dihydropyridin-1(2H)-yl}-2-oxoethyl)-N-(3-{6-[(propan-2-yl)oxy]pyridin-3-yl}-1H-indazol-5-yl)pyrrolidine-3-carboxamide, Mitogen-activated protein kinase 1, SULFATE ION | | 著者 | Boga, S.B, Deng, Y, Zhu, L, Nan, Y, Cooper, A, Shipps Jr, G.W, Doll, R, Shih, N, Zhu, H, Sun, R, Wang, T, Paliwal, S, Tsui, H, Gao, X, Yao, X, Desai, J, Wang, J, Alhassan, A.B, Kelly, J, Patel, M, Muppalla, K, Gudipati, S, Zhang, L, Buevich, A, Hesk, D, Carr, D, Dayananth, P, Mei, H, Cox, K, Sherborne, B, Hruza, A.W, Xiao, L, Jin, W, Long, B, Liu, G, Taylor, S.A, Kirschmeier, P, Windsor, W.T, Bishop, R, Samatar, A.A. | | 登録日 | 2018-05-06 | | 公開日 | 2018-08-08 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (1.45 Å) | | 主引用文献 | MK-8353: Discovery of an Orally Bioavailable Dual Mechanism ERK Inhibitor for Oncology.
ACS Med Chem Lett, 9, 2018
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5HD7
 | | Dissecting Therapeutic Resistance to ERK Inhibition Rat Mutant SCH772984 in complex with (3R)-1-(2-oxo-2-{4-[4-(pyrimidin-2-yl)phenyl]piperazin-1-yl}ethyl)-N-[3-(pyridin-4-yl)-2H-indazol-5-yl]pyrrolidine-3-carboxamide | | 分子名称: | (3R)-1-(2-oxo-2-{4-[4-(pyrimidin-2-yl)phenyl]piperazin-1-yl}ethyl)-N-[3-(pyridin-4-yl)-2H-indazol-5-yl]pyrrolidine-3-carboxamide, Mitogen-activated protein kinase 1, SULFATE ION | | 著者 | Jha, S, Morris, E.J, Hruza, A, Mansueto, M.S, Schroeder, G, Arbanas, J, McMasters, D, Restaino, C.R, Dayananth, R, Black, S, Elsen, N.L, Mannarino, A, Cooper, A, Fawell, S, Zawel, L, Jayaraman, L, Samatar, A.A. | | 登録日 | 2016-01-04 | | 公開日 | 2016-02-24 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.69 Å) | | 主引用文献 | Dissecting Therapeutic Resistance to ERK Inhibition.
Mol.Cancer Ther., 15, 2016
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5HD4
 | | Dissecting Therapeutic Resistance to ERK Inhibition Rat Wild Type SCH772984 in complex with (3R)-1-(2-oxo-2-{4-[4-(pyrimidin-2-yl)phenyl]piperazin-1-yl}ethyl)-N-[3-(pyridin-4-yl)-2H-indazol-5-yl]pyrrolidine-3-carboxamide | | 分子名称: | (3R)-1-(2-oxo-2-{4-[4-(pyrimidin-2-yl)phenyl]piperazin-1-yl}ethyl)-N-[3-(pyridin-4-yl)-2H-indazol-5-yl]pyrrolidine-3-carboxamide, DIMETHYL SULFOXIDE, Mitogen-activated protein kinase 1, ... | | 著者 | Jha, S, Morris, E.J, Hruza, A, Mansueto, M.S, Schroeder, G, Arbanas, J, McMasters, D, Restaino, C.R, Dayananth, R, Black, S, Elsen, N.L, Mannarino, A, Cooper, A, Fawell, S, Zawel, L, Jayaraman, L, Samatar, A.A. | | 登録日 | 2016-01-04 | | 公開日 | 2016-02-24 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (1.45 Å) | | 主引用文献 | Dissecting Therapeutic Resistance to ERK Inhibition.
Mol.Cancer Ther., 15, 2016
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6CPW
 | | Discovery of 3(S)-thiomethyl pyrrolidine ERK inhibitors for oncology | | 分子名称: | (3S)-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-(methylsulfanyl)-1-(2-oxo-2-{4-[4-(pyrimidin-2-yl)phenyl]piperazin-1-yl}ethyl)pyrrolidine-3-carboxamide, Mitogen-activated protein kinase 1, SULFATE ION | | 著者 | Hruza, A, Hruza, A. | | 登録日 | 2018-03-14 | | 公開日 | 2018-05-23 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | | 主引用文献 | Discovery of 3(S)-thiomethyl pyrrolidine ERK inhibitors for oncology.
Bioorg. Med. Chem. Lett., 28, 2018
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7UOX
 | | NDM1-inhibitor co-structure | | 分子名称: | (2M)-4'-(hydroxymethyl)-2-(1H-tetrazol-5-yl)[1,1'-biphenyl]-3-ol, ACETATE ION, CADMIUM ION, ... | | 著者 | Scapin, G, Fischmann, T.O. | | 登録日 | 2022-04-14 | | 公開日 | 2023-03-08 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (0.99 Å) | | 主引用文献 | Rapid Evolution of a Fragment-like Molecule to Pan-Metallo-Beta-Lactamase Inhibitors: Initial Leads toward Clinical Candidates.
J.Med.Chem., 65, 2022
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7UP1
 | | NDM1-inhibitor co-structure | | 分子名称: | (2M)-4'-methyl-2-(2H-tetrazol-5-yl)[1,1'-biphenyl]-3-sulfonamide, CADMIUM ION, Metallo beta-lactamase, ... | | 著者 | Scapin, G, Fischmann, T.O. | | 登録日 | 2022-04-14 | | 公開日 | 2023-03-08 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (1.11 Å) | | 主引用文献 | Rapid Evolution of a Fragment-like Molecule to Pan-Metallo-Beta-Lactamase Inhibitors: Initial Leads toward Clinical Candidates.
J.Med.Chem., 65, 2022
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7UP3
 | | NDM1-inhibitor co-structure | | 分子名称: | (3P)-4-[4-(hydroxymethyl)phenyl]-3-(2H-tetrazol-5-yl)pyridine-2-sulfonamide, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, CADMIUM ION, ... | | 著者 | Scapin, G, Fischmann, T.O. | | 登録日 | 2022-04-14 | | 公開日 | 2023-03-08 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | | 主引用文献 | Rapid Evolution of a Fragment-like Molecule to Pan-Metallo-Beta-Lactamase Inhibitors: Initial Leads toward Clinical Candidates.
J.Med.Chem., 65, 2022
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7UOY
 | | NDM1-inhibitor co-structure | | 分子名称: | (6P)-4-amino-6-(2H-tetrazol-5-yl)benzene-1,3-disulfonamide, CADMIUM ION, Metallo beta-lactamase, ... | | 著者 | Scapin, G, Fischmann, T.O. | | 登録日 | 2022-04-14 | | 公開日 | 2023-03-08 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (1.47 Å) | | 主引用文献 | Rapid Evolution of a Fragment-like Molecule to Pan-Metallo-Beta-Lactamase Inhibitors: Initial Leads toward Clinical Candidates.
J.Med.Chem., 65, 2022
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7UP2
 | | NDM1-inhibitor co-structure | | 分子名称: | (2M)-4'-methyl-2-(2H-tetrazol-5-yl)[1,1'-biphenyl]-3-sulfonamide, Beta-lactamase VIM-1, ZINC ION | | 著者 | Scapin, G, Fischmann, T.O. | | 登録日 | 2022-04-14 | | 公開日 | 2023-03-08 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (1.13 Å) | | 主引用文献 | Rapid Evolution of a Fragment-like Molecule to Pan-Metallo-Beta-Lactamase Inhibitors: Initial Leads toward Clinical Candidates.
J.Med.Chem., 65, 2022
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7UYA
 | | Inhibitor bound VIM1 | | 分子名称: | (2M)-4'-(piperidin-4-yl)-2-(1H-tetrazol-5-yl)[1,1'-biphenyl]-3-sulfonamide, Beta-lactamase VIM-1, ZINC ION | | 著者 | Fischmann, T.O, Scapin, G. | | 登録日 | 2022-05-06 | | 公開日 | 2023-05-24 | | 最終更新日 | 2024-03-27 | | 実験手法 | X-RAY DIFFRACTION (1.01 Å) | | 主引用文献 | Structure Guided Discovery of Novel Pan Metallo-beta-Lactamase Inhibitors with Improved Gram-Negative Bacterial Cell Penetration.
J.Med.Chem., 67, 2024
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7UYB
 | | Inhibitor bound VIM1 | | 分子名称: | (2M)-4'-(piperidin-4-yl)-2-(1H-tetrazol-5-yl)-4-(trifluoromethyl)[1,1'-biphenyl]-3-sulfonamide, Beta-lactamase VIM-1, ZINC ION | | 著者 | Fischmann, T.O, Scapin, G. | | 登録日 | 2022-05-06 | | 公開日 | 2023-05-24 | | 最終更新日 | 2024-03-27 | | 実験手法 | X-RAY DIFFRACTION (1.11 Å) | | 主引用文献 | Structure Guided Discovery of Novel Pan Metallo-beta-Lactamase Inhibitors with Improved Gram-Negative Bacterial Cell Penetration.
J.Med.Chem., 67, 2024
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7UYD
 | | Inhibitor bound VIM1 | | 分子名称: | 1,2-ETHANEDIOL, ACETATE ION, Metallo-beta-lactamase VIM-2-like protein, ... | | 著者 | Fischmann, T.O, Scapin, G. | | 登録日 | 2022-05-06 | | 公開日 | 2023-05-24 | | 最終更新日 | 2024-03-27 | | 実験手法 | X-RAY DIFFRACTION (1 Å) | | 主引用文献 | Structure Guided Discovery of Novel Pan Metallo-beta-Lactamase Inhibitors with Improved Gram-Negative Bacterial Cell Penetration.
J.Med.Chem., 67, 2024
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7UYC
 | | Inhibitor bound VIM1 | | 分子名称: | (2P)-4'-(piperidin-4-yl)-4-[(piperidin-4-yl)methyl]-2-(1H-tetrazol-5-yl)[1,1'-biphenyl]-3-sulfonamide, Beta-lactamase VIM-1, MAGNESIUM ION, ... | | 著者 | Fischmann, T.O, Scapin, G. | | 登録日 | 2022-05-06 | | 公開日 | 2023-05-24 | | 最終更新日 | 2024-03-27 | | 実験手法 | X-RAY DIFFRACTION (1.02 Å) | | 主引用文献 | Structure Guided Discovery of Novel Pan Metallo-beta-Lactamase Inhibitors with Improved Gram-Negative Bacterial Cell Penetration.
J.Med.Chem., 67, 2024
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