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 |
|---|---|---|---|---|---|---|---|---|
| 88 |
|
6115 | Br | -1.85 | -0.83 | -2.68 | 86.71 | |
| 118 |
|
6111 | Br | -1.59 | -0.79 | -2.38 | 52.54 | |
| 87 |
|
6115 | Cl | -1.29 | -0.94 | -2.23 | 41.29 | |
| 48 |
|
6113 | Br | -1.94 | -0.18 | -2.12 | 34.26 | |
| 86 |
|
6115 | NO2 | -2.18 | 0.37 | -1.81 | 20.34 | |
| 117 |
|
6111 | Cl | -1.11 | -0.63 | -1.74 | 18.05 | |
| 47 |
|
6113 | Cl | -0.84 | -0.8 | -1.64 | 15.44 | |
| 111 |
|
6111 | NH2 | -0.4 | -0.53 | -0.93 | 4.72 | |
| 81 |
|
6115 | NH2 | -0.88 | 0.12 | -0.76 | 3.55 | |
| 120 |
|
6111 | CH3 | 0.36 | -0.88 | -0.52 | 2.37 |
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
|
Low
|
Low
|
Low
|
| 6076 |
Low
|
Low
|
Low
|
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
|
Low
|
Low
|
Low
|
Low
|
| 6086 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 6087 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 6088 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 6091 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 6093 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 6095 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 6097 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 6100 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 6101 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 6109 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Middle |
Low
|
Low
|
| 6111 |
Middle |
Low
|
Middle |
Middle |
Low
|
Middle |
Middle |
Low
|
Middle |
Middle |
| 6113 |
Middle |
Low
|
Low
|
Middle |
Low
|
Low
|
Low
|
Middle |
Low
|
Low
|
| 6115 |
Middle |
Low
|
Middle |
Middle |
Low
|
Middle |
Middle |
Middle |
Middle |
Low
|
Heat Map Result Analysis
the redder the higher activity for this compound
