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- W4385667077 abstract "The DNA-encoded library (DEL) is a powerful hit-generation tool in drug discovery. This study describes a new DEL with a privileged scaffold quinazolin-4(3H)-one developed by a robust DNA-compatible multicomponent reaction and a series of novel glutathione S-transferase (GST) inhibitors that were identified through affinity-mediated DEL selection. A novel inhibitor 16 was subsequently verified with an inhibitory potency value of 1.55 ± 0.02 μM against SjGST and 2.02 ± 0.20 μM against hGSTM2. Further optimization was carried out via various structure-activity relationship studies. And especially, the co-crystal structure of the compound 16 with the SjGST was unveiled, which clearly demonstrated its binding mode was quite different from the known GSH-like compounds. This new type of probe is likely to play a different role compared with the GSH, which may provide new opportunities to discover more potent GST inhibitors." @default.
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- W4385667077 date "2023-08-08" @default.
- W4385667077 modified "2023-10-14" @default.
- W4385667077 title "Discovery, SAR Study of GST Inhibitors from a Novel Quinazolin-4(1<i>H</i>)-one Focused DNA-Encoded Library" @default.
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- W4385667077 doi "https://doi.org/10.1021/acs.jmedchem.2c02129" @default.
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