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. 2019 Jul 11;7:496. doi: 10.3389/fchem.2019.00496

Table 2.

RMSD values of the obtained docking pose common fragments for the studied compounds with respect to the docking result of RC-33 inside the S1R.

ID RMSD (Å)a %RefMatchb %MolMatchc RMSD (Å)a,d %RefMatchb,d %MolMatchc,d
1 (RC-33) 0.86 100 100
2 1.70 50 61 2.30 50 61
3 1.40 50 55 1.82 50 55
4 2.61 36 47
5 2.20 36 47
6 1.42 36 42
7 0.46 64 74
8 2.94 36 62
9 1.67 36 53
10 2.50 36 53
11 2.80 50 65 2.89 50 65
12 2.05 50 65 2.16 50 65
13 2.21 50 61 1.50 50 61
14 1.43 50 58 1.46 50 58
15 0.43 77 89 0.86 77 89
16 1.45 50 42 1.07 50 42
17 0.97 77 65 0.69 77 65
18 1.58 36 35
19 0.42 64 56
20 1.29 36 32
21 2.85 36 42
22 0.38 36 38
23 2.09 50 48 1.94 50 48
24 0.94 77 68 0.83 77 68
25 1.22 50 44 0.82 50 44
26 1.23 73 70 1.98 73 70
27 1.38 36 40
28 0.59 64 64
29 2.24 36 50
30 0.85 36 44
31 1.15 36 44
32 1.11 36 36
33 2.15 73 73 1.78 73 73
34 2.14 36 30
35 0.45 64 48
36 3.70 36 35
37 4.17 36 32
38 2.41 36 32
39 1.16 36 40
40 0.63 64 64
41 0.77 36 44
42 0.72 36 44
43 2.10 32 26
44 1.10 32 28
45 1.66 32 24
46 0.67 59 57
47 1.05 32 37
48 2.28 32 35
49 2.23 32 39
50 0.96 100 96
51 0.64 100 96
52 1.50 50 61
53 1.87 50 61
54 1.48 50 55
55 1.07 50 55
56 2.19 73 80 1.96 73 80
57 2.63 73 59
58 2.22 73 59
59 1.95e 91 100 1.98e 91 100
60 1.80 50 73 2.54 50 73
61 2.63 73 89 1.52 73 89
62 3.02 73 64 6.97 73 64
63 2.38e 82 100 2.51e 82 100
64 2.11 50 73 2.58 50 73
65 2.45 73 89 1.01 73 89
66 2.68 73 64 4.26 73 64
67 2.19e 82 100 1.98e 82 100
68 0.63 50 85 2.96 50 85
69 2.65 73 100 2.73 73 100
70 3.87 73 70
71 6.66 73 70
72 2.58e 73 100 1.49e 73 100
73 2.29 73 57
74 2.20 73 57
75 4.65 73 67
76 4.39 73 67
77 2.72 73 55
78 2.34 73 55
79 1.74 73 57
80 2.08 73 57
a

RMSD values considering only the common chemical fragments between the docked compound and the reference compound RC-33.

b

%RefMatch refers to the percent of common graphs between the docked and reference compound RC-33 concerning the total number of atoms of the reference compound RC-33.

c

%MolMatch refers to the percent of common graphs between the docked and reference compound RC-33 regarding the total number of atoms of the docked compound.

d

RMSD, %RefMatch, and %MolMatch values for the S enantiomer of the compounds reported as racemic pairs.

e

In this case, difference in ring heavy atoms were not considered between the docked compound and the reference compound RC-33.