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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