Table 9 Docked compounds with 3–4 interactions at ROCK1 and/or ASK1 binding sites
Number of interactions | Â | ROCK1 | ASK1 | Average** | ||
|---|---|---|---|---|---|---|
ZINC ID | No. of Interactions | Binding Score* | No. of Interactions | Binding Score* | Binding Scores* | |
3–4 Interactions | ZINC20978296 | 3 | ‒10.90 | 4 | ‒12.01 | ‒11.46 |
ZINC72465685 | 3 | ‒12.20 | 4 | ‒12.54 | ‒12.37 | |
ZINC36693793 | 4 | ‒11.35 | 3 | ‒11.50 | ‒11.42 | |
ZINC78082037 | 4 | ‒12.14 | 3 | ‒11.64 | ‒11.89 | |
ZINC36693728 | 4 | ‒13.48 | 4 | ‒12.92 | ‒13.20 | |
ZINC04968107 | 4 | ‒10.74 | 3 | ‒12.83 | ‒11.79 | |
ZINC69582168 | 3 | ‒12.00 | 3 | ‒12.31 | ‒12.16 | |
ZINC69582176 | 3 | ‒10.60 | 3 | ‒11.43 | ‒11.01 | |
ZINC09503410 | 3 | ‒12.82 | 3 | ‒13.38 | ‒13.10 | |
ZINC29463219 | 3 | ‒12.86 | 3 | ‒13.34 | ‒13.10 | |
ZINC91041750 | 4 | ‒10.641 | 3 | ‒12.42 | ‒11.53 | |
ZINC56905939 | 4 | ‒12.91 | 3 | ‒12.39 | ‒12.65 | |
ZINC21466280 | 4 | ‒13.64 | 4 | ‒11.51 | ‒12.57 | |
ZINC77943297 | 3 | ‒10.53 | 4 | ‒12.98 | ‒11.76 | |
ZINC71715331 | 4 | ‒13.07 | 4 | ‒13.80 | ‒13.43 | |
ZINC04088663 | 3 | ‒13.99 | 3 | ‒13.84 | ‒13.91 | |
ZINC49028294 | 4 | ‒12.67 | 3 | ‒13.19 | ‒12.93 | |
ZINC72014041 | 4 | ‒13.35 | 4 | ‒13.30 | ‒13.33 | |
ZINC90422635 | 4 | ‒12.11 | 3 | ‒14.91 | ‒13.51 | |
ZINC64802850 | 3 | ‒12.51 | 3 | ‒13.12 | ‒12.81 | |
ZINC50059342 | 4 | ‒12.39 | 4 | ‒12.33 | ‒12.36 | |
ZINC91701857 | 3 | ‒11.18 | 3 | ‒13.83 | ‒12.50 | |
ZINC58364038 | 4 | ‒12.10 | 3 | ‒11.55 | ‒11.82 | |
Co-crystalized ligands | 4 | ‒15.15 | 4 | ‒13.38 | ‒14.26 | |