Table 6.
Docking Scores of SFY and K3S derivatives having aliphatic rings.
| Compound | Highest Docking Score −log10(Kd) |
OMP | Substituent(s) | Compound | Highest Docking Score −log10(Kd) |
|---|---|---|---|---|---|
| SD34 | 11.02 | M/P | Butyl/butyl | KT11 | 7.00 |
| LEA4 | 10.94 | O/P | Butyl/butyl | E010 | 6.97 |
| LEA2 | 10.02 | O/P | Propyl/propyl | KT10 | 6.36 |
| KT04 | 9.92 | P | Butyl | KT14 | 6.09 |
| KTH1 | 9.82 | O/P | Ethyl/butyl | KT12 | 5.72 |
| KTH3 | 9.82 | Butyl/cyclohexyl | EW10 | 5.52 | |
| SD35 | 9.72 | M/P | Propyl/propyl | EW01 | 4.36 |
| KTH2 | 9.64 | O/P | Methyl/butyl | EW06 | 4.27 |
| LEA3 | 9.54 | O/P | Ethyl/ethyl | EW08 | 4.17 |
| SD04 | 9.41 | M | Butyl | K3S | 3.80 |
| SD03 | 9.33 | M | Propyl | EW07 | 3.69 |
| SD36 | 9.21 | M/P | Ethyl/ethyl | ||
| KT03 | 9.21 | P | Propyl | ||
| LM03 | 9.12 | O | Butyl | ||
| LEA1 | 8.81 | O/P | Methyl/methyl | ||
| L006 | 8.75 | O | Propyl | ||
| KT02 | 8.71 | P | Ethyl | ||
| SD37 | 8.62 | M/P | Methyl/methyl | ||
| SD02 | 8.52 | M | Ethyl | ||
| L005 | 8.10 | O | Ethyl | ||
| L001 | 8.26 | ||||
| LM02 | 8.28 | ||||
| KT01 | 7.91 | P | Methyl | ||
| SD01 | 7.83 | M | Methyl | ||
| SD21 | 7.74 | ||||
| L004 | 7.60 | O | Methyl | ||
| SFY | 5.42 |
Bolded compounds are the parent compounds and are shown for comparison.