Table 1.
Hit compounds for the inhibition of RelA binding score. Binding score compared to the initial binding compound GTP.
| Compound Structure | IUPAC Name | Short Name | Binding Score (kcal/mol) | Difference from GTP (kcal/mol) |
|---|---|---|---|---|
|
(4-chlorophenyl)([(3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]carbonyl)amino)acetic acid | S3-G1A | −10.38 | −1.71 |
|
3-(6-amino-5-cyano-4-[2-(propylamino)pyrimidin-5-yl]pyridin-2-yl))-1H-pyrazole-5-carboxylic acid | S3-G1B | −9.64 | −0.97 |
|
Relacin | R | −8.67 | −0.08 |
|
Guanosine triphosphate | GTP | −8.67 | |
|
Adenosine triphosphate | ATP | −7.69 | 0.98 |