Job detail
Selected Ligand: JEA
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 |
|
15412 | Br | -2.67 | 0.5 | -2.17 | 36.98 | |
| 208 |
|
15419 | Br | -1.87 | 0.38 | -1.49 | 12.03 | |
| 189 |
|
15455 | CF3 | -1.5 | 0.07 | -1.43 | 10.84 | |
| 87 |
|
15412 | Cl | -1.67 | 0.41 | -1.26 | 8.21 | |
| 188 |
|
15455 | Br | -1.8 | 0.6 | -1.2 | 7.41 | |
| 207 |
|
15419 | Cl | -1.46 | 0.32 | -1.14 | 6.68 | |
| 86 |
|
15412 | NO2 | -1.86 | 0.87 | -0.99 | 5.17 | |
| 190 |
|
15455 | CH3 | -1.31 | 0.33 | -0.98 | 5.12 | |
| 90 |
|
15412 | CH3 | -1.26 | 0.31 | -0.95 | 4.87 | |
| 176 |
|
15460 | NO2 | -2.36 | 1.55 | -0.81 | 3.84 |
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 |
|---|---|---|---|---|---|---|---|---|---|---|
| 15399 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 15400 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 15401 |
Middle |
Low
|
Low
|
Middle |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 15405 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 15406 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 15407 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 15408 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 15409 |
Middle |
Low
|
Low
|
Low
|
Low
|
Middle |
Low
|
Low
|
Low
|
Middle |
| 15412 |
Middle |
Middle |
Middle |
Middle |
Middle |
Middle |
Low
|
Middle |
Middle |
Middle |
| 15413 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 15417 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 15418 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 15419 |
Middle |
Low
|
Low
|
Middle |
Low
|
Low
|
Low
|
Low
|
Low
|
Middle |
| 15420 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 15422 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 15423 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 15425 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 15426 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 15432 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 15433 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 15434 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 15441 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 15447 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 15448 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Middle |
Low
|
Low
|
Low
|
| 15453 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 15455 |
Middle |
Middle |
Middle |
Middle |
Low
|
Low
|
Low
|
Low
|
Middle |
Middle |
| 15457 |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
| 15458 |
Middle |
Low
|
Low
|
Low
|
Low
|
Low
|
Low
|
Middle |
Low
|
Middle |
| 15460 |
Middle |
Low
|
Middle |
Low
|
Low
|
Low
|
Low
|
Middle |
Middle |
Middle |
| 15461 |
Low
|
Low
|
Low
|
Middle |
Low
|
Middle |
Low
|
Middle |
Low
|
Low
|
Heat Map Result Analysis
the redder the higher activity for this compound
