Compound | Structure | Target (Ligand) | Binding energy | ||
---|---|---|---|---|---|
Vina (kcal mol−1) | LeDock (kcal mol−1) | DS (LibDockScore) | |||
Quercetin | VEGFA(5T89) | − 6.00 | − 5.09 | – | |
CCND1(2W96) | − 6.30 | − 5.59 | 90.3571 | ||
MYC(5I42) | − 8.00 | − 7.70 | – | ||
JUN(3V3V) | − 8.80 | − 6.00 | 99.4514 | ||
MMP9(6ESM) | − 9.90 | − 6.86 | 145.044 | ||
MMP2(4WK7) | − 9.50 | − 6.82 | 138.262 | ||
Stigmasterol | VEGFA(5T89) | − 4.90 | − 4.08 | – | |
CCND1(2W96) | − 6.50 | − 4.00 | 87.8871 | ||
MYC(5I42) | − 6.40 | − 5.38 | – | ||
JUN(3V3V) | − 7.20 | − 4.86 | 107.282 | ||
MMP9(6ESM) | − 8.50 | − 5.12 | – | ||
MMP2(4WK7) | − 5.80 | − 4.98 | 117.641 | ||
Beta− sitosterol | VEGFA(5T89) | − 5.70 | − 4.25 | – | |
CCND1(2W96) | − 6.40 | − 4.27 | – | ||
MYC(5I42) | − 6.30 | − 5.53 | – | ||
JUN(3V3V) | − 9.50 | − 5.23 | 109.886 | ||
MMP9(6ESM) | − 8.80 | − 5.57 | – | ||
MMP2(4WK7) | − 7.40 | − 5.14 | 124.419 | ||
Izoteolin | VEGFA(5T89) | − 5.50 | − 4.02 | – | |
CCND1(2W96) | − 5.70 | − 4.70 | – | ||
MYC(5I42) | − 6.10 | − 5.95 | – | ||
JUN(3V3V) | − 8.80 | − 5.89 | 96.172 | ||
MMP9(6ESM) | − 7.70 | − 5.27 | 117.762 | ||
MMP2(4WK7) | − 8.30 | − 5.86 | 118.482 | ||
Ellagic acid | VEGFA(5T89) | − 6.10 | − 4.38 | – | |
CCND1(2W96) | − 6.30 | − 4.92 | – | ||
MYC(5I42) | − 6.30 | − 6.44 | – | ||
JUN(3V3V) | − 9.50 | − 6.40 | 100.529 | ||
MMP9(6ESM) | − 7.70 | − 5.47 | 132.727 | ||
MMP2(4WK7) | − 8.60 | − 5.80 | 120.031 |