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Table 1 Competitive binding assay hits. Compounds identified in this study. * represents dual inhibitors of MEK1 and EPHB4

From: Evolutionary chemical binding similarity approach integrated with 3D-QSAR method for effective virtual screening

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