Job detail
Selected Ligand: UNK
Screening Result for All Compounds
| Compound Number | Molecule | Hydrogen Number | Substitution | ΔΔH(Kcal/mol) | -TΔΔS(Kcal/mol) | ΔΔG(Kcal/mol) | Activitiy Improvement | Binding Mode |
|---|---|---|---|---|---|---|---|---|
| 125 |
|
7842 | COOH | -4.06 | 2.83 | -1.23 | 7.8 | |
| 14 |
|
7848 | OCH3 | -0.23 | -0.85 | -1.08 | 6.01 | |
| 58 |
|
7853 | Br | -0.77 | -0.29 | -1.06 | 5.89 | |
| 57 |
|
7853 | Cl | -0.39 | -0.38 | -0.77 | 3.63 | |
| 11 |
|
7848 | NH2 | -0.11 | -0.49 | -0.6 | 2.71 | |
| 88 |
|
7826 | Br | -0.23 | -0.35 | -0.58 | 2.64 | |
| 54 |
|
7853 | OCH3 | -1.15 | 1 | -0.15 | 1.28 | |
| 61 |
|
7838 | NH2 | 0.2 | -0.3 | -0.1 | 1.19 | |
| 87 |
|
7826 | Cl | 0.39 | -0.46 | -0.07 | 1.12 | |
| 16 |
|
7848 | NO2 | 0.02 | -0.02 | 0 | 1 |
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 |
|---|---|---|---|---|---|---|---|---|---|---|
| 7826 |
Middle |
Low
|
Low
|
Middle |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 7828 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 7830 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 7832 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 7838 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Middle |
Low
|
Low
|
Low
|
| 7840 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 7842 |
Low
|
Low
|
Low
|
Low
|
Middle |
Low
|
Low
|
Low
|
Low
|
Low
|
| 7848 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Middle |
Low
|
Middle |
Low
|
| 7850 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 7851 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 7853 |
Middle |
Low
|
Low
|
Middle |
Low
|
Low
|
Low
|
Low
|
Middle |
Low
|
| 7854 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 7856 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Heat Map Result Analysis
the redder the higher activity for this compound
