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 |
|
6097 | Br | -2.01 | -0.1 | -2.11 | 33.9 | |
| 46 |
|
6113 | NO2 | -3.2 | 1.22 | -1.98 | 27.36 | |
| 37 |
|
6097 | Cl | -1.51 | -0.12 | -1.63 | 15.04 | |
| 48 |
|
6113 | Br | -2.22 | 0.6 | -1.62 | 14.89 | |
| 118 |
|
6111 | Br | -1 | -0.25 | -1.25 | 8.01 | |
| 47 |
|
6113 | Cl | -1.24 | 0.24 | -1 | 5.31 | |
| 116 |
|
6111 | NO2 | -1.62 | 0.86 | -0.76 | 3.58 | |
| 111 |
|
6111 | NH2 | -0.41 | -0.29 | -0.7 | 3.23 | |
| 49 |
|
6113 | CF3 | -0.53 | -0.16 | -0.69 | 3.14 | |
| 31 |
|
6097 | NH2 | -1.14 | 0.54 | -0.6 | 2.71 |
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
|
Middle |
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 |
Middle |
Low
|
Low
|
Middle |
Low
|
Low
|
Middle |
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
|
Low
|
Low
|
Low
|
| 6111 |
Middle |
Low
|
Low
|
Middle |
Low
|
Low
|
Middle |
Middle |
Middle |
Middle |
| 6113 |
Middle |
Middle |
Middle |
Middle |
Low
|
Middle |
Low
|
Middle |
Middle |
Low
|
| 6115 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Heat Map Result Analysis
the redder the higher activity for this compound
