Complexes after comparative docking

Receptor: model based on 5HJS 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
668_A_5 0.000 9.9 0.77 79.7 2-chloro-4-{1 -[(2R)-2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]-4,4 -bipiperidin-1-yl}-N,N-dimethylbenzamide 5HJS Raw