Complexes after comparative docking

Receptor: model based on 3QSB chain:B
& 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
743_B_4 0.000 5.7 0.46 71.2 (1R,5R)-5-{(1Z)-N-[(4 -FLUOROBIPHENYL-4-YL)METHOXY]BUTANIMIDOYL}-2,2-DIMETHYL-4,6-DIOXOCYCLOHEXANECARBONITRILE 3QSB Raw