|
S.No. |
IDs |
(A)
X-H |
(B)
X-CH3 |
(C)
X-CH(CH3)2 |
(D)
X-CH2(C6H5) |
| B.E.
(Kcal/mol) |
Ki
(μM, nM*) |
B.E. Ki
(Kcal/mol) |
Ki
(μM, nM*) |
B.E.
(Kcal/mol) |
Ki
(μM, nM*) |
B.E.
(Kcal/mol) |
Ki
(μM, nM*) |
| I. |
1 |
-6.56 |
15.50 |
-7.11 |
6.09 |
-7.47 |
3.35 |
-7.01 |
7.24 |
| II. |
2 |
-6.86 |
9.39 |
-7.3 |
4.48 |
-7.03 |
7.03 |
-6.76 |
11.18 |
| III. |
3 |
-6.58 |
14.98 |
-6.94 |
8.15 |
-6.96 |
7.98 |
-7.11 |
6.14 |
|
IV. |
4 |
-6.8 |
10.31 |
-6.91 |
8.66 |
-6.69 |
12.49 |
-6.9 |
8.74 |
|
V. |
5 |
-8.07 |
1.22 |
-8.17 |
1.03 |
-8.06 |
1.23 |
-8.36 |
744.16* |
|
VI. |
6 |
-8.44 |
645.48* |
-8.37 |
734.56* |
-8.22 |
941.82* |
-6.55 |
15.87 |
|
VII. |
7 |
-6.74 |
11.37 |
-6.88 |
8.98 |
-6.97 |
7.74 |
-7.31 |
4.37 |
| VIII. |
8 |
-6.94 |
8.13 |
-7.25 |
4.87 |
-6.89 |
8.85 |
-6.85 |
9.51 |
| IX. |
9 |
-7.21 |
5.18 |
-6.72 |
11.86 |
-6.83 |
9.91 |
-6.84 |
9.63 |
| X. |
10 |
-6.57 |
15.35 |
-6.8 |
10.43 |
-6.77 |
10.96 |
-6.71 |
1.08 |
| XI. |
11 |
-6.8 |
10.39 |
-6.72 |
11.78 |
-7.18 |
5.47 |
-6.82 |
10.01 |
| XII. |
12 |
-6.51 |
16.86 |
-7.04 |
6.87 |
-6.86 |
9.36 |
-6.43 |
19.27 |
| XIII. |
13 |
-6.27 |
25.15 |
-6.49 |
17.38 |
-6.7 |
12.20 |
-7.65 |
2.47 |
| XIV. |
14 |
-6.71 |
11.98 |
-6.93 |
8.39 |
-6.67 |
12.87 |
-7.43 |
3.60 |
| XV. |
15 |
-6.35 |
22.11 |
-6.34 |
22.51 |
-6.49 |
17.51 |
-6.87 |
9.17 |
|
XVI. |
16 |
-6.34 |
22.46 |
-6.33 |
22.80 |
-6.03 |
37.83 |
-7.09 |
6.33 |
|
XVII. |
17 |
-7.77 |
2.02 |
-7.72 |
2.20 |
-8.31 |
811.99* |
-8.8 |
357.30* |
|
XVIII. |
18 |
-8 |
1.37 |
-7.98 |
1.41 |
-7.43 |
3.57 |
-8.7 |
420.74* |
|
XIX. |
19 |
-6.57 |
15.41 |
-6.94 |
8.13 |
-7.82 |
1.84 |
-8.28 |
846.23* |
|
XX. |
20 |
-7 |
7.40 |
-7.18 |
5.41 |
-7.72 |
2.21 |
-8.55 |
541.15* |
|
