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 |
|---|---|---|---|---|---|---|---|---|
| 97 |
|
6095 | Cl | 3.12 | 0.51 | 3.63 | 0 | |
| 98 |
|
6095 | Br | 3.72 | 0.77 | 4.49 | 0 | |
| 99 |
|
6095 | CF3 | 8.15 | 1.42 | 9.56 | 0 | |
| 100 |
|
6095 | CH3 | 3.34 | 1.47 | 4.81 | 0 | |
| 103 |
|
6080 | OH | 4.04 | 0.08 | 4.12 | 0 | |
| 104 |
|
6080 | OCH3 | 9.21 | 0.18 | 9.39 | 0 | |
| 105 |
|
6080 | COOH | 62.15 | -0.02 | 62.13 | 0 | |
| 106 |
|
6080 | NO2 | 10.38 | 0.15 | 10.54 | 0 | |
| 107 |
|
6080 | Cl | 7.11 | -0.04 | 7.07 | 0 | |
| 108 |
|
6080 | Br | 10.35 | -0.25 | 10.1 | 0 |
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
|
Middle |
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
|
Low
|
Low
|
Low
|
| 6111 |
High
|
Middle |
Middle |
Middle |
Low
|
Middle |
Middle |
Middle |
Middle |
Middle |
| 6113 |
Middle |
Middle |
Low
|
Middle |
Low
|
Low
|
Middle |
Middle |
Middle |
Low
|
| 6115 |
Middle |
Low
|
Low
|
Middle |
Low
|
Low
|
Low
|
Middle |
Middle |
Low
|
Heat Map Result Analysis
the redder the higher activity for this compound
