Table 1.
List of tested substrates with kinetic and modeling parameters.
| Compound | LogD at pH 7.4 a | Km (μM) | Vmax (nmol/min/mg protein) | Docking Score | MM-GBSA | Fitting Model | r2 |
|---|---|---|---|---|---|---|---|
| 1a | 1.69 | n/a | n/a | −6.7 | −52.4 | n/a | n/a |
| 1b | 2.83 | n/a | n/a | −7.7 | −60.5 | n/a | n/a |
| 1c | 4.61 | 0.66 ± 0.14 | 106 ± 5.4 | −8.2 | −72.0 | M-M | 0.8488 |
| 1d | 6.39 | 0.31 ± 0.09 | 24 ± 1.2 | −10.5 | −81.4 | M-M | 0.6731 |
| 1e | 9.94 | n/a | n/a | −9.8 | −67.8 | n/a | n/a |
| 1f | 8.69 | 0.42 ± 0.1 | 13 ± 0.64 | −10.8 | −73.2 | M-M | 0.7391 |
| 1g | 8.50 | 0.87 ± 0.13 | 25.8 ± 0.88 | −10.7 | −76.0 | M-M | 0.9908 |
| 1h | 4.26 | 1.09 ± 0.02 | 33 ± 2.509 | −8.5 | −60.3 | M-M | 0.8859 |
| 1i | 4.71 | 2.8 ± 0.7 | 1.3 ± 0.1 | −8.8 | −62.8 | M-M | 0.9236 |
| 1j | 6.49 | 1.1 ± 0.1 | 0.67 ± 0.03 | −8.4 | −65.4 | M-M | 0.9450 |
| 1k | 3.74 | n/a | n/a | −8.9 | −63.2 | n/a | n/a |
a Data generated using the Chemicalize https://chemicalize.com/ (developed by ChemAxon, http://www.chemaxon.com).