Job detail
Selected Ligand: 1CY
Screening Result for All Compounds
| Compound Number | Molecule | Hydrogen Number | Substitution | ΔΔH(Kcal/mol) | -TΔΔS(Kcal/mol) | ΔΔG(Kcal/mol) | Activitiy Improvement | Binding Mode |
|---|---|---|---|---|---|---|---|---|
| 99 |
|
18192 | Br | -1.5 | -0.32 | -1.82 | 20.87 | |
| 9 |
|
18188 | Br | -2.09 | 0.47 | -1.62 | 14.82 | |
| 6 |
|
18188 | Cl | -1.47 | 0.38 | -1.09 | 6.19 | |
| 59 |
|
18180 | Br | -0.53 | -0.56 | -1.09 | 6.12 | |
| 96 |
|
18192 | Cl | -0.66 | -0.39 | -1.05 | 5.72 | |
| 91 |
|
18192 | NO2 | -1.08 | 0.36 | -0.72 | 3.31 | |
| 2 |
|
18188 | CF3 | -0.49 | -0.09 | -0.58 | 2.63 | |
| 1 |
|
18188 | NO2 | -2.39 | 1.84 | -0.55 | 2.5 | |
| 21 |
|
18178 | NO2 | -1.09 | 0.56 | -0.53 | 2.42 | |
| 98 |
|
18192 | NH2 | -0.02 | -0.32 | -0.34 | 1.76 |
Activity Improvement Level Matrix
Low: Fold<=1, Middle: 1<Fold<=100, High: Fold>100
| Hydrogen Number | -Br | -CF3 | -CH3 | -Cl | -COOH | -F | -NH2 | -NO2 | -OCH3 | -OH |
|---|---|---|---|---|---|---|---|---|---|---|
| 18165 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 18166 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 18171 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 18172 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 18176 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 18177 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 18178 |
Low
|
Low
|
Low
|
Low
|
Low
|
Middle |
Low
|
Middle |
Low
|
Low
|
| 18180 |
Middle |
Low
|
Low
|
Middle |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 18181 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 18182 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 18186 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 18188 |
Middle |
Middle |
Middle |
Middle |
Low
|
Low
|
Low
|
Middle |
Low
|
Low
|
| 18192 |
Middle |
Low
|
Low
|
Middle |
Low
|
Low
|
Middle |
Middle |
Low
|
Low
|
| 18194 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Heat Map Result Analysis
the redder the higher activity for this compound
