Table 4. Examples of the excess of the obtained 3D similarity estimates for various compounds in comparison with the 3D similarity estimates for the same compounds.
|
3D Similarity Assessment for Identical Compounds |
Mol ID |
Similarity |
3D Similarity |
2D Similarity |
Target Name/MoA |
Target ID |
Activity |
Compound name |
|
61.50% |
ICV10 |
34.98 |
73.29% |
47.73% |
virus: 3C-like protease |
P0DTD1 |
SARS 3CL(IC50=63ВµM) |
C25H22FN4O4 |
|
78.90% |
ICV193 |
15.56 |
80.71% |
19.28% |
virus: 3C-like protease |
P0DTD1 |
SARS 3CL(IC50=11.2ВµM) |
Tideglusib |
|
78.90% |
ICV305 |
16.38 |
85.55% |
19.15% |
virus: Papain-like protease |
P0DTD1 |
SARS PL(IC50=46.1ВµM) |
Tideglusib |
|
60.58% |
ICV139 |
13.42 |
68.83% |
19.50% |
virus: 3C-like protease |
P0DTD1 |
SARS 3CL(IC50=5.52ВµM) |
Remdesivir |
|
60.58% |
ICV118 |
14.63 |
68.64% |
21.32% |
virus: 3C-like protease |
P0DTD1 |
SARS 3CL(Ki=6.7ВµM) |
Remdesivir |
|
60.58% |
ICV412 |
15.83 |
67.92% |
23.30% |
human: Calcium channel |
- |
MERS(IC=2.36ВµM) Vero |
Remdesivir |
|
60.58% |
ICV428 |
15.2 |
63.10% |
24.09% |
human: Eukaryotic initiation factor 4A-I |
P60842 |
MERS(EC50=3nM) MRC-5 cell; HCoV-229E(EC50=1.3nM) MRC-5 cell |
Remdesivir |
|
60.58% |
ICV392 |
18.23 |
62.17% |
29.32% |
virus: Helicase |
P0DTD1 |
SARS Helicase(IC50=5.4ВµM) |
Remdesivir |
Note. . "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 estimates of two-dimensional and three-dimensional similarity; "Target name / MoA" - the name of the target protein or mechanism of action; “Activity” - data about the activity of the compound from CoViLigands.