Table 1.
Experimental evaluation of top 10 virtual screen compounds ranked by GLIDE XP
| Compound No. | Maybridge Identification Code | GLIDE XP Score | Chemical Structure | % Inhibition of ChTS Activity at 500 μM |
|---|---|---|---|---|
| 1 | KM 10219 | −10.211 |  |
< 5 |
| 2 | HTS 03850 | −10.186 |  |
76 ± 9 |
| 3 | GK 02743 | −10.170 |  |
No inhibition |
| 4 | KM 10022 | −10.104 |  |
< 5 |
| 5 | JFD 02033 | −10.000 |  |
No inhibition |
| 6 | HTS 00950 | −9.999 |  |
83 ± 1 |
| 7 | CD 11057 | −9.977 |  |
46.0 ± 0.8 |
| 8 | HTS 02399 | −9.863 |  |
No inhibition |
| 9 | BTB 15245 | −9.845 |  |
15 ± 2 |
| 10 | HTS 00967 | −9.792 |  |
55 ± 1 |