Complexes after comparative docking

Receptor: model based on 3VF8 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
0JE_A_2 0.000 6.7 0.53 73.7 3-[5-(5-ETHOXY-6-FLUORO-1H-BENZIMIDAZOL-2-YL)-1H-PYRAZOL-4-YL]-1,1-DIETHYLUREA 3VF8 Raw