Complexes after comparative docking Receptor: model based on 3A40 chain:X & 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 |
|
23R_X_2 |
0.000 |
11.8 |
0.67 |
90.1 |
(1S,2S,3R,5Z,7E,14BETA,17ALPHA,23R)-23-(2-HYDROXY-2-METHYLPROPYL)-2-METHYL-20,24-EPOXY-9,10-SECOCHOLA-5,7,10-TRIENE-1,3-DIOL |
3A40 |
Raw |
|