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Large library docking for novel SARS-CoV-2 main protease non-covalent and covalent inhibitors.
Fink EA, Bardine C, Gahbauer S, Singh I, Detomasi TC, White K, Gu S, Wan X, Chen J, Ary B, Glenn I, O'Connell J, O'Donnell H, Fajtová P, Lyu J, Vigneron S, Young NJ, Kondratov IS, Alisoltani A, Simons LM, Lorenzo-Redondo R, Ozer EA, Hultquist JF, O'Donoghue AJ, Moroz YS, Taunton J, Renslo AR, Irwin JJ, García-Sastre A, Shoichet BK, Craik CS. Fink EA, et al. Among authors: wan x. Protein Sci. 2023 Aug;32(8):e4712. doi: 10.1002/pro.4712. Protein Sci. 2023. PMID: 37354015 Free PMC article.
Reversible lysine-targeted probes reveal residence time-based kinase selectivity.
Yang T, Cuesta A, Wan X, Craven GB, Hirakawa B, Khamphavong P, May JR, Kath JC, Lapek JD Jr, Niessen S, Burlingame AL, Carelli JD, Taunton J. Yang T, et al. Among authors: wan x. Nat Chem Biol. 2022 Sep;18(9):934-941. doi: 10.1038/s41589-022-01019-1. Epub 2022 May 19. Nat Chem Biol. 2022. PMID: 35590003 Free PMC article.
Structure-Based Discovery of Inhibitors of the SARS-CoV-2 Nsp14 N7-Methyltransferase.
Singh I, Li F, Fink EA, Chau I, Li A, Rodriguez-Hernández A, Glenn I, Zapatero-Belinchón FJ, Rodriguez ML, Devkota K, Deng Z, White K, Wan X, Tolmachova NA, Moroz YS, Kaniskan HÜ, Ott M, García-Sastre A, Jin J, Fujimori DG, Irwin JJ, Vedadi M, Shoichet BK. Singh I, et al. Among authors: wan x. J Med Chem. 2023 Jun 22;66(12):7785-7803. doi: 10.1021/acs.jmedchem.2c02120. Epub 2023 Jun 9. J Med Chem. 2023. PMID: 37294077 Free PMC article.
Docking for EP4R antagonists active against inflammatory pain.
Gahbauer S, DeLeon C, Braz JM, Craik V, Kang HJ, Wan X, Huang XP, Billesbølle CB, Liu Y, Che T, Deshpande I, Jewell M, Fink EA, Kondratov IS, Moroz YS, Irwin JJ, Basbaum AI, Roth BL, Shoichet BK. Gahbauer S, et al. Among authors: wan x. Nat Commun. 2023 Dec 6;14(1):8067. doi: 10.1038/s41467-023-43506-6. Nat Commun. 2023. PMID: 38057319 Free PMC article.
6,189 results