Compound
|
Energetic parameters (Kcal/mol)
|
---|
Receptor PDB ID: 3KCX (Breast cancer)
|
Receptor PDB ID: 1E3G (Prostate cancer)
|
---|
ΔG
|
LE
|
VDW_HB/DE
|
IC (nM)
|
ΔG
|
LE
|
VDW_HB/DE
|
IC (nM)
|
---|
1
|
− 8.49
|
− 0.30
|
− 8.82
|
766.77
|
− 10.08
|
− 0.36
|
− 10.69
|
40.72
|
2
|
− 7.80
|
0.23
|
− 8.66
|
4.63
|
− 5.88
|
− 0.19
|
− 7.01
|
49.23
|
3
|
− 8.43
|
0.38
|
− 9.05
|
666.38
|
− 9.61
|
− 0.44
|
− 10.21
|
90.29
|
4
|
− 7.63
|
0.22
|
− 8.33
|
2.54
|
− 14.63
|
0.43
|
14.07
|
No
|
Reference Ligand
|
− 6.60
|
− 0.51
|
− 6.77
|
− 6.60
|
− 11.99
|
− 0.57
|
12.08
|
1.63
|
- Threshold energy: − 6.60 kcal/mol (3KCX) or − 11.99 kcal/mol (1E3G)