Table 1. Docking scores and activities of compounds that bind the disordered bHLH-LZ domain of c-Myc.
| Docking Score (kcal/mol) |
Cell-free Assays |
Cell-based Assays |
|||||||
|---|---|---|---|---|---|---|---|---|---|
| Compound | Apo1 | Apo2 | Holo1 | CD/ApparentKd (μM) | SPR/Kd(μM) | Growth Inhibition/EC50(μM) | S-Phase Increase | Transcriptional Activity Inhibition | |
| PKUMDL-YC-1101 | −6.596* | −5.303 | −4.224 | 94 ± 21 | 0.28 ± 0.14 | >100 | No | No | |
| PKUMDL-YC-1201 | −5.170 | −4.007 | −5.504* | 70 ± 11 | 17.2 ± 7.2 | 105 ± 10 | Yes | Yes | |
| PKUMDL-YC-1202 | −5.071 | −4.474 | −5.837* | 235 ± 141 | 112 ± 81 | >100 | No | No | |
| PKUMDL-YC-1203 | −4.343 | −4.265 | −5.175* | 346 ± 245 | 32 ± 18 | 6.9 ± 1.1 | Yes | Yes | |
| PKUMDL-YC-1204 | −4.282 | −4.001 | −5.244* | 90 ± 15 | 0.55 ± 0.14 | 8.80 ± 0.26 | Yes | Yes | |
| PKUMDL-YC-1205 | −4.734 | −3.483 | −5.360* | 61.8 ± 0.7 | 18 ± 12 | 40.0 ± 1.9 | Yes | Yes | |
| PKUMDL-YC-1301 | — | 230 ± 88 | 77 ± 22 | >100 | Yes | Yes | |||
| 10074-A4 | R | −5.086* | −3.734 | −4.347 | 128 ± 46 | 36.3 ± 9.0 | 15.1 ± 2.3 | Yes | Yes |
| S | −5.253* | −3.966 | −4.122 | ||||||
| 10058-F4 | — | — | — | 40.3 ± 2.7 | Yes | Yes | |||
*Main binding site.