Compound | Target | TS-ensECBS score | Pharmacophore fit score | Percent of control (POC) | Kd (nM) | Rigid docking (kcal/mol) | Flexible docking (kcal/mol) | Shape similarity |
---|---|---|---|---|---|---|---|---|
SEW05801 | MEK1 | 0.87 | 0 | 5.9 | 1500 | −8.4 | −10.4 | 0.47 |
18864755 | MEK1 | 0.98 | 0 | 8.1 | 2900 | −9.7 | −9.8 | 0.52 |
XBX00307 | MEK1 | 0.97 | 0.15 | 18 | 3700 | −8.6 | −9.6 | 0.59 |
CD09763 | MEK1 | 0.97 | 0 | 25 | 3800 | −6.3 | −7 | 0.43 |
GK03499* | MEK1 | 0.9 | 0 | 23 | 4900 | −8.2 | −9.8 | 0.76 |
GK03503* | MEK1 | 0.94 | 0 | 31 | 8400 | −8.2 | −9.8 | 0.85 |
GK03503* | EPHB4 | 0.86 | 0.52 | 7.9 | 1600 | −8.2 | −9 | 0.72 |
GK03499* | EPHB4 | 0.9 | 0.44 | 32 | 3300 | −8.5 | −9.5 | 0.67 |