Table 1.
Top lead-like molecules bound to Mcl-1 conformations
| Rank | Binding of lead-like molecules to Mcl-1 (kcal/mol)
|
||
|---|---|---|---|
| NMR ensemble | NMA conformations | MD conformations | |
| 1 | ZINC06909626 (−6.86) | ZINC98150430 (−8.55) | ZINC78261037 (−6.93) |
| 2 | ZINC04529774 (−6.84) | ZINC42756588 (−8.43) | ZINC72296172 (−6.88) |
| 3 | ZINC00134139 (−6.83) | ZINC01019606 (−8.41) | ZINC63647477 (−6.88) |
| 4 | ZINC01668172 (−6.8) | ZINC65514802 (−8.25) | ZINC01668172 (−6.85) |
| 5 | ZINC71890788 (−6.75) | ZINC42777654 (−8.18) | ZINC02673507 (−6.78) |
| 6 | ZINC69705019 (−6.65) | ZINC78946317 (−8.11) | ZINC48345734 (−6.73) |
| 7 | ZINC05500896 (−6.64) | ZINC33257600 (−8.11) | ZINC05521275 (−6.73) |
| 8 | ZINC08405446 (−6.61) | ZINC08976410 (−8.1) | ZINC97327663 (−6.7) |
| 9 | ZINC06507008 (−6.6) | ZINC17701450 (−8.08) | ZINC02519816 (−6.65) |
| 10 | ZINC95467634 (−6.59) | ZINC49482441 (−8.03) | ZINC64613223 (−6.65) |
Abbreviations: Mcl-1, myeloid cell leukemia-1; NMR, nuclear magnetic resonance; NMA, normal mode analysis; MD, molecular dynamics.