Table 5 3D chemocentric prediction result of compound 10 against NOS, TNF-α, and Cathepsin Da.

From: Pharmacological use of a novel scaffold, anomeric N,N-diarylamino tetrahydropyran: molecular similarity search, chemocentric target profiling, and experimental evidence

Targetb

TC

ST

CT

RefT

RefC

FitT

FiTC

CS

M.TC

SD

P/C (hit)

C (hit)

C (total)

TNF-α

1.28

0.84

0.48

1.00

0.72

0.92

0.59

0.73

1.13

0.08

3.5E-01

6

539

nNOS

1.11

0.73

0.40

0.86

0.74

0.92

0.48

0.78

1.07

0.03

4.1E-01

3

1021

eNOS

1.11

0.73

0.40

0.86

0.74

0.92

0.48

0.78

1.07

0.03

4.1E-01

3

795

iNOS

1.11

0.73

0.40

0.86

0.74

0.92

0.48

0.78

1.07

0.03

4.1E-01

3

977

CPSD

1.21

0.76

0.49

0.97

0.73

0.97

0.63

0.74

1.11

0.04

6.0E-01

26

1173

  1. aDescription of scores: they are identical symbols with Table 4. bTarget abbreviations: TNF-αN tumour necrosis factor alpha; nNOS, NO synthase, brain; eNOS, NO synthase, endothelial; iNOS, NO synthase, inducible; CPSD, cathepsin D.
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