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 |
|---|---|---|---|---|---|---|---|---|
| 99 |
|
7753 | CF3 | 11.25 | -0.58 | 10.67 | 0 | |
| 100 |
|
7753 | CH3 | 6.18 | -0.17 | 6.01 | 0 | |
| 101 |
|
7797 | NH2 | 48.06 | -0.21 | 47.85 | 0 | |
| 105 |
|
7797 | COOH | 8.3 | -0.52 | 7.78 | 0 | |
| 111 |
|
7769 | NH2 | 51.69 | -0.3 | 51.39 | 0 | |
| 114 |
|
7769 | OCH3 | 3.66 | -0.09 | 3.57 | 0 | |
| 115 |
|
7769 | COOH | 29.04 | 0.07 | 29.11 | 0 | |
| 121 |
|
7755 | NH2 | 37.92 | 0.3 | 38.22 | 0 | |
| 122 |
|
7755 | F | 3.1 | 0.26 | 3.36 | 0 | |
| 124 |
|
7755 | OCH3 | 6.54 | 0.13 | 6.67 | 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 |
|---|---|---|---|---|---|---|---|---|---|---|
| 7739 |
Middle |
Low
|
Low
|
Middle |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 7741 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 7743 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 7745 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 7747 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 7752 |
High
|
Low
|
Middle |
High
|
Low
|
Middle |
Low
|
Middle |
Middle |
Middle |
| 7753 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 7754 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 7755 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 7757 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 7758 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 7760 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 7761 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 7763 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 7765 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 7766 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 7768 |
Middle |
Low
|
Low
|
Middle |
High
|
Middle |
Low
|
Low
|
Middle |
Middle |
| 7769 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Middle |
| 7777 |
Middle |
Low
|
Low
|
Middle |
Low
|
Low
|
Low
|
Middle |
Low
|
Low
|
| 7778 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 7779 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 7782 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 7783 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 7784 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 7785 |
Middle |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 7788 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 7789 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 7791 |
Middle |
Low
|
Low
|
Middle |
Low
|
Low
|
Low
|
Middle |
Low
|
Low
|
| 7792 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 7797 |
Middle |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 7798 |
Middle |
Low
|
Middle |
Middle |
Low
|
Low
|
Low
|
Middle |
Middle |
Low
|
| 7800 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 7801 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 7803 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 7804 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 7806 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 7807 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 7809 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 7810 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Heat Map Result Analysis
the redder the higher activity for this compound
