Table 3.
Docking characteristics (pgeom algorithm, STAT1-BS, STAT1-CBAV) of C01L_A03-C01L_F03 bound to STAT1, STAT2, and STAT3-SH2 domain in comparison to C01, E01 and F01 from primary screening, as well as C01-like similarity analysis (C01-SIM, C01-RMSD).
| Compound | ZINC ID | C01-SIM | C01-RMSD | STAT1-BS | STAT1-CBAV (STAT2) | STAT1-CBAV (STAT3) |
|---|---|---|---|---|---|---|
| C01 | ZINC08344970 | 1.000 | 0.00 | 6.73 | 1.74 | 2.08 |
| E01 | ZINC09970661 | 0.604 | 2.96 | 6.95 | −1.65 | −0.73 |
| F01 | ZINC13362660 | 0.567 | 2.40 | 6.38 | −0.09 | −0.19 |
| C01L_A03 | ZINC03470000 | 0.785 | 2.28 | 9.84 | 3.60 | 4.14 |
| C01L_B03 | ZINC05585448 | 0.771 | 2.82 | 8.31 | 2.19 | 1.19 |
| C01L_C03 | ZINC08712870 | 0.760 | 2.47 | 7.08 | 0.70 | 1.00 |
| C01L_D03 | ZINC08712921 | 0.846 | 2.84 | 7.30 | 1.50 | 1.78 |
| C01L_E03 | ZINC21128441 | 0.777 | 2.13 | 8.01 | 2.94 | 2.68 |
| C01L_F03 | ZINC05312694 | 0.767 | 2.75 | 8.23 | 3.36 | 0.22 |