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The selectivity of compounds 1 25 against the selected major off-targets A2BR, A3R, PDE7A, PDE7B, and PDE9A, was predicted using PIDGIN at a threshold for binding greater than or equal to 0.8, and subsequently tested experimentally.
Furthermore, Morris et al. [108] reported the metal binding selectivity of compounds (179, 181, 183) by circular dichroism spectroscopy.
The good cytotoxicity and selectivity of compounds 2e and 2g pointed them as promising leads for anticancer drug design.
Selectivity of compounds between homologous or orthologous proteins can be predicted, offering new possibilities to design selective compounds or predict the suitability of animal models for pharmacodynamic studies.
Models are useful to predict binding affinity and receptor subtype selectivity of compounds prior to their synthesis, and may find use in rational drug design.
Selectivity of compounds is also readily interrogated by using various Caspase assays described here as counter-screens.
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Selectivity of compound 26 for μ versus δ and μ versus κ receptors were 77-fold and 166-fold, respectively.
The excellent cytotoxicity and good selectivity of compound 5k suggest that it could be a promising lead for further design and development of anticancer agents, especially for breast cancer.
We examined the selectivity of compound 6 on other relevant Kv channels expressed in Xenopus oocytes (Table 2).
We also performed a parallel experiment with the homologous STAT1 protein to evaluate the selectivity of compound 1.
We then tested the Cav3 channel subtype selectivity of compound 9 using a single concentration of 3 μM.
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