| Synthesis of pyrazole-based macrocycles leads to a highly selective inhibitor for MST3
Amrhein, J. A., Berger, L. M., Balourdas, D. I., Joerger, A. C., Menge, A., Krämer, A., … Hanke, T. (2024). Synthesis of pyrazole-based macrocycles leads to a highly selective inhibitor for MST3. Journal of Medicinal Chemistry, 67(1), 674-690. https://doi.org/10.1021/acs.jmedchem.3c01980 |
| Structural basis of p53 inactivation by cavity-creating cancer mutations and its implications for the development of mutant p53 reactivators
Balourdas, D. I., Markl, A. M., Krämer, A., Settanni, G., & Joerger, A. C. (2024). Structural basis of p53 inactivation by cavity-creating cancer mutations and its implications for the development of mutant p53 reactivators. Cell Death & Disease, 15(6), 408. https://doi.org/10.1038/s41419-024-06739-x |
| Development of potent dual BET/HDAC inhibitors via pharmacophore merging and structure-guided optimization
Bauer, N., Balourdas, D. I., Schneider, J. R., Zhang, X., Berger, L. M., Berger, B. T., … Joerger, A. C. (2024). Development of potent dual BET/HDAC inhibitors via pharmacophore merging and structure-guided optimization. ACS Chemical Biology, 19(2), 266-279. https://doi.org/10.1021/acschembio.3c00427 |
| Probing protein-ligand methyl−π interaction geometries through chemical shift measurements of selectively labeled methyl groups
Beier, A., Platzer, G., Höfurthner, T., Ptaszek, A. L., Lichtenecker, R. J., Geist, L., … Konrat, R. (2024). Probing protein-ligand methyl−π interaction geometries through chemical shift measurements of selectively labeled methyl groups. Journal of Medicinal Chemistry, 67(15), 13187-13196. https://doi.org/10.1021/acs.jmedchem.4c01128 |
| PROTACs targeting BRM (SMARCA2) afford selective <em>In vivo</em> degradation over BRG1 (SMARCA4) and are active in BRG1 mutant xenograft tumor models
Berlin, M., Cantley, J., Bookbinder, M., Bortolon, E., Broccatelli, F., Cadelina, G., … Dragovich, P. S. (2024). PROTACs targeting BRM (SMARCA2) afford selective In vivo degradation over BRG1 (SMARCA4) and are active in BRG1 mutant xenograft tumor models. Journal of Medicinal Chemistry, 67, 1262-1313. https://doi.org/10.1021/acs.jmedchem.3c01781 |
| A tiny pocket packs a punch: leveraging pyridones for the discovery of CNS-penetrant aza-indazole IRAK4 inhibitors
Bolduc, P. N., Pfaffenbach, M., Evans, R., Xin, Z., Henry, K. L., Gao, F., … Peterson, E. A. (2024). A tiny pocket packs a punch: leveraging pyridones for the discovery of CNS-penetrant aza-indazole IRAK4 inhibitors. ACS Medicinal Chemistry Letters, 15(5), 714-721. https://doi.org/10.1021/acsmedchemlett.4c00102 |
| Evolution-inspired engineering of nonribosomal peptide synthetases
Bozhüyük, K. A. J., Präve, L., Kegler, C., Schenk, L., Kaiser, S., Schelhas, C., … Bode, H. B. (2024). Evolution-inspired engineering of nonribosomal peptide synthetases. Science, 383(6689), eadg4320 (11 pp.). https://doi.org/10.1126/science.adg4320 |
| A novel <em>O-</em> and <em>S</em>-methyltransferase from <em>Pleurotus </em>sapidus is involved in flavor formation
Brescia, F. F., Korf, L., Essen, L. O., Zorn, H., & Ruehl, M. (2024). A novel O- and S-methyltransferase from Pleurotus sapidus is involved in flavor formation. Journal of Agricultural and Food Chemistry, 72(12), 6471-6480. https://doi.org/10.1021/acs.jafc.3c08849 |
| Discovery and optimization of pyridazinones as PI3K<em>δ</em> selective inhibitors for administration by inhalation
Bruno, P., Micoli, A., Corsi, M., Pala, D., Guariento, S., Fiorelli, C., … Capelli, A. M. (2024). Discovery and optimization of pyridazinones as PI3Kδ selective inhibitors for administration by inhalation. Journal of Medicinal Chemistry, 67, 11103-11124. https://doi.org/10.1021/acs.jmedchem.4c00610 |
| 1,4-pyrazolyl-containing SAFit-analogues are selective FKBP51 inhibitors with improved ligand efficiency and drug-like profile
Buffa, V., Meyners, C., Sugiarto, W. O., Bauder, M., Gaali, S., & Hausch, F. (2024). 1,4-pyrazolyl-containing SAFit-analogues are selective FKBP51 inhibitors with improved ligand efficiency and drug-like profile. ChemMedChem, 19(17), e202400264 (23 pp.). https://doi.org/10.1002/cmdc.202400264 |
| Ligandability assessment of the C-terminal Rel-homology domain of NFAT1
Böttcher, J., Fuchs, J. E., Mayer, M., Kahmann, J., Zak, K. M., Wunberg, T., … Kessler, D. (2024). Ligandability assessment of the C-terminal Rel-homology domain of NFAT1. Archiv der Pharmazie, 357(6), 2300649 (7 pp.). https://doi.org/10.1002/ardp.202300649 |
| Conserved proline residues prevent dimerization and aggregation in the β‐lactamase BlaC
Chikunova, A., Manley, M. P., Heijjer, C. N., Drenth, C. S., Cramer‐Blok, A. J., Ahmad, M. U. D., … Ubbink, M. (2024). Conserved proline residues prevent dimerization and aggregation in the β‐lactamase BlaC. Protein Science, 33(4). https://doi.org/10.1002/pro.4972 |
| Discovery of JNJ-74856665: a novel isoquinolinone DHODH inhibitor for the treatment of AML
DeRatt, L. G., Zhang, Z., Pietsch, C., Cisar, J. S., Zhang, X., Wang, W., … Kuduk, S. D. (2024). Discovery of JNJ-74856665: a novel isoquinolinone DHODH inhibitor for the treatment of AML. Journal of Medicinal Chemistry, 67, 11254-11272. https://doi.org/10.1021/acs.jmedchem.4c00809 |
| Discovery of the sEH inhibitor epoxykynin as a potent kynurenine pathway modulator
Dötsch, L., Davies, C., Hennes, E., Schönfeld, J., Kumar, A., Guita, C. D. C. L., … Waldmann, H. (2024). Discovery of the sEH inhibitor epoxykynin as a potent kynurenine pathway modulator. Journal of Medicinal Chemistry, 67(6), 4691-4706. https://doi.org/10.1021/acs.jmedchem.3c02245 |
| The discovery of 7-isopropoxy-2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)-<em>N</em>-(6-methylpyrazolo[1,5-<em>a</em>]pyrimidin-3-yl)imidazo[1,2-<em>a</em>]pyrimidine-6-carboxamide (BIO-7488), a potent, selective, and CNS-penetrant IRAK4 inhibitor for the
Evans, R., Bolduc, P. N., Pfaffenbach, M., Gao, F., May-Dracka, T., Fang, T., … Peterson, E. A. (2024). The discovery of 7-isopropoxy-2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)-N-(6-methylpyrazolo[1,5-a]pyrimidin-3-yl)imidazo[1,2-a]pyrimidine-6-carboxamide (BIO-7488), a potent, selective, and CNS-penetrant IRAK4 inhibitor for the treatment of ischemic stroke. Journal of Medicinal Chemistry, 67(6), 4676-4690. https://doi.org/10.1021/acs.jmedchem.3c02226 |
| Biochemical and structural characterization of a class A <em>β</em>-lactamase from <em>Nocardia cyriacigeorgica</em>
Feuillard, J., Couston, J., Benito, Y., Hodille, E., Dumitrescu, O., & Blaise, M. (2024). Biochemical and structural characterization of a class A β-lactamase from Nocardia cyriacigeorgica. Acta Crystallographica Section F: Structural Biology and Crystallization Communications, 80, 13-21. https://doi.org/10.1107/S2053230X23010671 |
| Back-pocket optimization of 2-aminopyrimidine-based macrocycles leads to potent EPHA2/GAK kinase inhibitors
Gerninghaus, J., Zhubi, R., Krämer, A., Karim, M., Tran, D. H. N., Joerger, A. C., … Hanke, T. (2024). Back-pocket optimization of 2-aminopyrimidine-based macrocycles leads to potent EPHA2/GAK kinase inhibitors. Journal of Medicinal Chemistry, 67(1), 12534-12552. https://doi.org/10.1021/acs.jmedchem.4c00411 |
| Capturing the blue-light activated state of the Phot-LOV1 domain from <em>Chlamydomonas reinhardtii </em>using time-resolved serial synchrotron crystallography
Gotthard, G., Mous, S., Weinert, T., Maia, R. N. A., James, D., Dworkowski, F., … Nogly, P. (2024). Capturing the blue-light activated state of the Phot-LOV1 domain from Chlamydomonas reinhardtii using time-resolved serial synchrotron crystallography. IUCrJ, 11(5) (17 pp.). https://doi.org/10.1107/S2052252524005608 |
| Computational design of soluble and functional membrane protein analogues
Goverde, C. A., Pacesa, M., Goldbach, N., Dornfeld, L. J., Balbi, P. E. M., Georgeon, S., … Correia, B. E. (2024). Computational design of soluble and functional membrane protein analogues. Nature, 631(8020), 449-458. https://doi.org/10.1038/s41586-024-07601-y |
| Synthesis and evaluation of chemical linchpins for highly selective CK2α targeting
Greco, F. A., Krämer, A., Wahl, L., Elson, L., Ehret, T. A. L., Gerninghaus, J., … Knapp, S. (2024). Synthesis and evaluation of chemical linchpins for highly selective CK2α targeting. European Journal of Medicinal Chemistry, 276, 116672 (22 pp.). https://doi.org/10.1016/j.ejmech.2024.116672 |
