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Crystal structure and subsequent ligand design of a nonriboside partial agonist bound to the adenosine A<sub>2A</sub> receptor
Amelia, T., van Veldhoven, J. P. D., Falsini, M., Liu, R., Heitman, L. H., van Westen, G. J. P., … IJzerman, A. P. (2021). Crystal structure and subsequent ligand design of a nonriboside partial agonist bound to the adenosine A2A receptor. Journal of Medicinal Chemistry, 64(7), 3827-3842. https://doi.org/10.1021/acs.jmedchem.0c01856
Structure-based design of high-affinity macrocyclic FKBP51 inhibitors
Bauder, M., Meyners, C., Purder, P. L., Merz, S., Sugiarto, W. O., Voll, A. M., … Hausch, F. (2021). Structure-based design of high-affinity macrocyclic FKBP51 inhibitors. Journal of Medicinal Chemistry, 64(6), 3320-3349. https://doi.org/10.1021/acs.jmedchem.0c02195
Structure-based approaches to improving selectivity through utilizing explicit water molecules: discovery of selective <em>β</em>-secretase (BACE1) inhibitors over BACE2
Fujimoto, K., Yoshida, S., Tadano, G., Asada, N., Fuchino, K., Suzuki, S., … Kusakabe, Kichi. (2021). Structure-based approaches to improving selectivity through utilizing explicit water molecules: discovery of selective β-secretase (BACE1) inhibitors over BACE2. Journal of Medicinal Chemistry, 64(6), 3075-3085. https://doi.org/10.1021/acs.jmedchem.0c01858
Discovery of potent and brain-penetrant tau tubulin kinase 1 (TTBK1) inhibitors that lower tau phosphorylation in vivo
Halkina, T., Henderson, J. L., Lin, E. Y., Himmelbauer, M. K., Jones, J. H., Nevalainen, M., … Gonzalez-Lopez de Turiso, F. (2021). Discovery of potent and brain-penetrant tau tubulin kinase 1 (TTBK1) inhibitors that lower tau phosphorylation in vivo. Journal of Medicinal Chemistry, 64(9), 6358-6380. https://doi.org/10.1021/acs.jmedchem.1c00382
Discovery of LYS006, a potent and highly selective inhibitor of leukotriene A&lt;sub&gt;4&lt;/sub&gt; hydrolase
Markert, C., Thoma, G., Srinivas, H., Bollbuck, B., Lüönd, R. M., Miltz, W., … Röhn, T. A. (2021). Discovery of LYS006, a potent and highly selective inhibitor of leukotriene A4 hydrolase. Journal of Medicinal Chemistry, 64(4), 1889-1903. https://doi.org/10.1021/acs.jmedchem.0c01955
Projected dose optimization of amino- and hydroxypyrrolidine purine PI3K<em>δ</em> immunomodulators
Methot, J. L., Zhou, H., McGowan, M. A., Anthony, N. J., Christopher, M., Garcia, Y., … Katz, J. D. (2021). Projected dose optimization of amino- and hydroxypyrrolidine purine PI3Kδ immunomodulators. Journal of Medicinal Chemistry, 64(8), 5137-5156. https://doi.org/10.1021/acs.jmedchem.1c00237
One atom makes all the difference: Getting a foot in the door between SOS1 and KRAS
Ramharter, J., Kessler, D., Ettmayer, P., Hofmann, M. H., Gerstberger, T., Gmachl, M., … McConnell, D. B. (2021). One atom makes all the difference: Getting a foot in the door between SOS1 and KRAS. Journal of Medicinal Chemistry, 64(10), 6569-6580. https://doi.org/10.1021/acs.jmedchem.0c01949
Synthesis of the potent, selective, and efficacious <em>β</em>-secretase (BACE1) inhibitor NB-360
Rueeger, H., Lueoend, R., Machauer, R., Veenstra, S. J., Holzer, P., Hurth, K., … Neumann, U. (2021). Synthesis of the potent, selective, and efficacious β-secretase (BACE1) inhibitor NB-360. Journal of Medicinal Chemistry, 64(8), 4677-4696. https://doi.org/10.1021/acs.jmedchem.0c02143
Azole-based indoleamine 2,3-dioxygenase 1 (IDO1) inhibitors
Röhrig, U. F., Majjigapu, S. R., Reynaud, A., Pojer, F., Dilek, N., Reichenbach, P., … Zoete, V. (2021). Azole-based indoleamine 2,3-dioxygenase 1 (IDO1) inhibitors. Journal of Medicinal Chemistry, 64(4), 2205-2227. https://doi.org/10.1021/acs.jmedchem.0c01968
Oxaprozin analogues as selective RXR agonists with superior properties and pharmacokinetics
Schierle, S., Chaikuad, A., Lillich, F. F., Ni, X., Woltersdorf, S., Schallmayer, E., … Merk, D. (2021). Oxaprozin analogues as selective RXR agonists with superior properties and pharmacokinetics. Journal of Medicinal Chemistry, 64(8), 5123-5136. https://doi.org/10.1021/acs.jmedchem.1c00235
Structure-guided discovery of potent and selective DYRK1A inhibitors
Weber, C., Sipos, M., Paczal, A., Balint, B., Kun, V., Foloppe, N., … Kotschy, A. (2021). Structure-guided discovery of potent and selective DYRK1A inhibitors. Journal of Medicinal Chemistry, 64(10), 6745-6764. https://doi.org/10.1021/acs.jmedchem.1c00023
Discovery of LOU064 (remibrutinib), a potent and highly selective covalent inhibitor of Bruton&#039;s tyrosine kinase
Angst, D., Gessier, F., Janser, P., Vulpetti, A., Wälchli, R., Beerli, C., … Cenni, B. (2020). Discovery of LOU064 (remibrutinib), a potent and highly selective covalent inhibitor of Bruton's tyrosine kinase. Journal of Medicinal Chemistry, 63(10), 5102-5118. https://doi.org/10.1021/acs.jmedchem.9b01916
Fragment-based discovery of pyrazolopyridones as JAK1 inhibitors with excellent subtype selectivity
Borreschmidt Hansen, B., Jepsen, T. H., Larsen, M., Sindet, R., Vifian, T., Nørreskov Burhardt, M., … Ritzén, A. (2020). Fragment-based discovery of pyrazolopyridones as JAK1 inhibitors with excellent subtype selectivity. Journal of Medicinal Chemistry, 63(3), 7008-7032. https://doi.org/10.1021/acs.jmedchem.0c00359
Novel autotaxin inhibitor for the treatment of idiopathic pulmonary fibrosis: a clinical candidate discovered using DNA-encoded chemistry
Cuozzo, J. W., Clark, M. A., Keefe, A. D., Kohlmann, A., Mulvihill, M., Ni, H., … Zhang, Y. (2020). Novel autotaxin inhibitor for the treatment of idiopathic pulmonary fibrosis: a clinical candidate discovered using DNA-encoded chemistry. Journal of Medicinal Chemistry, 63(14), 7840-7856. https://doi.org/10.1021/acs.jmedchem.0c00688
Hybrid screening approach for very small fragments: X-ray and computational screening on FKBP51
Draxler, S. W., Bauer, M., Eickmeier, C., Nadal, S., Nar, H., Rangel Rojas, D., … Fiegen, D. (2020). Hybrid screening approach for very small fragments: X-ray and computational screening on FKBP51. Journal of Medicinal Chemistry, 63(11), 5856-5864. https://doi.org/10.1021/acs.jmedchem.0c00120
Discovery of potent and selective PI3K&lt;em&gt;γ &lt;/em&gt;inhibitors
Drew, S. L., Thomas-Tran, R., Beatty, J. W., Fournier, J., Lawson, K. V., Miles, D. H., … Jeffrey, J. L. (2020). Discovery of potent and selective PI3Kγ inhibitors. Journal of Medicinal Chemistry, 63(19), 11235-11257. https://doi.org/10.1021/acs.jmedchem.0c01203
Orally bioavailable small-molecule CD73 inhibitor (OP-5244) reverses immunosuppression through blockade of adenosine production
Du, X., Moore, J., Blank, B. R., Eksterowicz, J., Sutimantanapi, D., Yuen, N., … Sun, D. (2020). Orally bioavailable small-molecule CD73 inhibitor (OP-5244) reverses immunosuppression through blockade of adenosine production. Journal of Medicinal Chemistry, 63(18), 10433-10459. https://doi.org/10.1021/acs.jmedchem.0c01086
Discovery of roblitinib (FGF401) as a reversible-covalent inhibitor of the kinase activity of fibroblast growth factor receptor 4
Fairhurst, R. A., Knoepfel, T., Buschmann, N., Leblanc, C., Mah, R., Todorov, M., … Furet, P. (2020). Discovery of roblitinib (FGF401) as a reversible-covalent inhibitor of the kinase activity of fibroblast growth factor receptor 4. Journal of Medicinal Chemistry, 63(21), 12542-12573. https://doi.org/10.1021/acs.jmedchem.0c01019
L-thyroxin and the non-classical thyroid hormone TETRAC are potent activators of PPARγ
Gellrich, L., Heitel, P., Heering, J., Kilu, W., Pollinger, J., Goebel, T., … Merk, D. (2020). L-thyroxin and the non-classical thyroid hormone TETRAC are potent activators of PPARγ. Journal of Medicinal Chemistry, 63(13), 6727-6740. https://doi.org/10.1021/acs.jmedchem.9b02150
Design of radiolabeled analogs of minigastrin by multiple amide-to-triazole substitutions
Grob, N. M., Schmid, S., Schibli, R., Behe, M., & Mindt, T. L. (2020). Design of radiolabeled analogs of minigastrin by multiple amide-to-triazole substitutions. Journal of Medicinal Chemistry, 63(9), 4496-4505. https://doi.org/10.1021/acs.jmedchem.9b01937
 

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