Complexes after comparative docking Receptor: model based on 3AUR chain:A & Ligands found in homologous templates Theoretical pKd : [ ‹nMol | ‹μMol | ‹mMol | ›mMol] -
Values:
Score for Scwrl (Unconserved side chains of binding site are recalculated) model :
|
Result |
RMS (ca) |
pKd Avg. |
Q |
PSim |
Ligand Name : |
Origin |
Transfer |
|
CA9_A_2 |
0.000 |
11.1 |
0.73 |
98.2 |
(1R,2S,3R)-5-[2-[(1R,3AS,7AR)-1-[(2R)-6-HYDROXY-6-METHYL-HEPTAN-2-YL]-7A-METHYL-1,2,3,3A,6,7-HEXAHYDROINDEN-4-YL]ETHYNYL]-2-METHYL-CYCLOHEX-4-ENE-1,3-DIOL |
3AUR |
Raw |
|