Job detail
Selected Ligand: LIG
Screening Result for All Compounds
| Compound Number | Molecule | Hydrogen Number | Substitution | ΔΔH(Kcal/mol) | -TΔΔS(Kcal/mol) | ΔΔG(Kcal/mol) | Activitiy Improvement | Binding Mode |
|---|---|---|---|---|---|---|---|---|
| 38 |
|
6091 | NO2 | -3.83 | 0.72 | -3.11 | 177.49 | |
| 18 |
|
6111 | NO2 | -3.22 | 0.16 | -3.06 | 165.21 | |
| 158 |
|
6095 | NO2 | -3.99 | 1.22 | -2.77 | 101.83 | |
| 11 |
|
6111 | Br | -1.9 | -0.25 | -2.15 | 36.15 | |
| 128 |
|
6087 | NO2 | -1.44 | -0.63 | -2.07 | 31.78 | |
| 19 |
|
6111 | OCH3 | -1.27 | -0.63 | -1.9 | 23.57 | |
| 98 |
|
6097 | NO2 | -2.29 | 0.48 | -1.81 | 20.39 | |
| 17 |
|
6111 | NH2 | -1.23 | -0.55 | -1.78 | 19.39 | |
| 91 |
|
6097 | Br | -1.13 | -0.49 | -1.62 | 14.97 | |
| 14 |
|
6111 | Cl | -1.33 | -0.25 | -1.58 | 14.01 |
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 |
|---|---|---|---|---|---|---|---|---|---|---|
| 6075 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Middle |
Low
|
Low
|
| 6076 |
Low
|
Low
|
Middle |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 6077 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 6080 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Middle |
Low
|
Low
|
Low
|
| 6086 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Middle |
Low
|
Low
|
| 6087 |
Middle |
Low
|
Low
|
Middle |
Low
|
Low
|
Low
|
Middle |
Low
|
Low
|
| 6088 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Middle |
Low
|
Low
|
| 6091 |
Middle |
Low
|
Middle |
Middle |
Low
|
Low
|
Low
|
High
|
Low
|
Low
|
| 6093 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 6095 |
Middle |
Low
|
Low
|
Middle |
Low
|
Low
|
Middle |
High
|
Low
|
Low
|
| 6097 |
Middle |
Low
|
Middle |
Middle |
Low
|
Low
|
Middle |
Middle |
Middle |
Low
|
| 6100 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 6101 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 6109 |
Middle |
Low
|
Middle |
Low
|
Low
|
Low
|
Low
|
Middle |
Low
|
Low
|
| 6111 |
Middle |
Middle |
Middle |
Middle |
Low
|
Middle |
Middle |
High
|
Middle |
Middle |
| 6113 |
Middle |
Middle |
Middle |
Middle |
Low
|
Low
|
Middle |
Middle |
Middle |
Low
|
| 6115 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Middle |
Low
|
Low
|
Heat Map Result Analysis
the redder the higher activity for this compound
