Table 2. The results of evaluating the similarity by the TargetPrediction function, implemented in the D3Similarity computational module, on example of the Tideglusib.
|
Rank |
Mol ID |
Similarity |
3D Similarity (%) |
2D Similarity (%) |
Target Name/MoA |
UniProt ID/ProteinID |
Activity |
|
1 |
ICV265 |
78.90 |
78.90 |
100 |
virus: 3C-like protease |
P0DTD1 |
SARS-CoV-2 3CL(IC50=1.55µM) |
|
2 |
ICV616 |
18.66 |
75.47 |
24.72 |
Unknown |
SARS(IC50=14.5µM) Vero |
|
|
3 |
ICV459 |
17.58 |
75.39 |
23.31 |
Unknown |
MERS(EC50=6.212µM) Vero E6; SARS(EC50=1.274µM);Vero E6 |
|
|
4 |
ICV431 |
17.22 |
64.83 |
26.56 |
human: Histamine H1 receptor |
P35367 |
MERS(EC50=4.884µM) Vero E6; SARS(EC50=5.591µM)Vero E6 |
|
5 |
ICV432 |
16.94 |
72.66 |
23.31 |
human: Histamine N-methyltransferase |
P50135 |
MERS-CoV(EC50=2.1µM) |
|
6 |
ICV341 |
16.77 |
67.09 |
25 |
virus: Papain-like protease |
P0DTD1 |
SARS PL(IC50=4.5µM) |
|
7 |
ICV340 |
16.72 |
68.50 |
24.40 |
virus: Papain-like protease |
P0DTD1 |
SARS PL(IC50=7µM) |
|
8 |
ICV189 |
16.68 |
79.90 |
20.88 |
virus: 3C-like protease |
P0DTD1 |
SARS 3CL(IC50=0.03µM) |
|
9 |
ICV310 |
16.68 |
71.21 |
23.42 |
virus: Papain-like protease |
P0DTD1 |
SARS PL(IC50=2.7µM) |
|
10 |
ICV197 |
16.67 |
73.95 |
22.54 |
virus: 3C-like protease |
P0DTD1 |
SARS 3CL(IC50=18.2µM) |
|
11 |
ICV305 |
16.38 |
85.55 |
19.15 |
virus: Papain-like protease |
P0DTD1 |
SARS PL(IC50=46.1µM) |
|
12 |
ICV344 |
16.37 |
78.95 |
20.73 |
virus: Papain-like protease |
P0DTD1 |
SARS PL(IC50=26.3µM) |
|
13 |
ICV274 |
16.33 |
76.75 |
21.28 |
virus: Papain-like protease |
P0DTD1 |
MERS PL(IC50=20µM) |
|
14 |
ICV328 |
16.12 |
70.29 |
22.93 |
virus: Papain-like protease |
P0DTD1 |
SARS PL(IC50=1.9µM) |
|
15 |
ICV487 |
16.01 |
69.87 |
22.92 |
Unknown |
MERS(EC50=7.416µM) Vero E6; SARS(EC50=15.553µM) Vero E6 |
|
|
16 |
ICV329 |
15.62 |
77.07 |
20.27 |
virus: Papain-like protease |
P0DTD1 |
SARS PL(IC50=0.47µM) |
|
17 |
ICV193 |
15.56 |
80.71 |
19.28 |
virus: 3C-like protease |
P0DTD1 |
SARS 3CL(IC50=11.2µM) |
|
18 |
ICV342 |
15.54 |
62.16 |
25 |
virus: Papain-like protease |
P0DTD1 |
SARS PL(IC50=6.8µM) |
|
19 |
ICV327 |
15.49 |
67.56 |
22.93 |
virus: Papain-like protease |
P0DTD1 |
SARS PL(IC50=18µM) |
|
20 |
ICV457 |
15.36 |
76.30 |
20.13 |
Unknown |
MERS(EC50=6.275µM) Vero E6; SARS(EC50=6.538ВµM) Vero E6 |
Note.. "Rank" - the rank of compounds by the degree of similarity with the structures from the database (from the highest similarity score "1" to the lowest); "Mol ID" - the identifier of the compound, represented in the CoViLigands database, with which the test compound was compared; "3D Similarity" - assessment of the similarity of three-dimensional structures; "2D Similarity" - assessment of the similarity of two-dimensional structures; "Similarity" - product of estimates of two-dimensional and three-dimensional similarity; "Target name / MoA" - the name of the target protein or mechanism of action; “Activity” - biological activity data of the test compound from CoViLigands.