Complexes after comparative docking

Receptor: model based on 3MA6 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
DXR_B_4 0.000 5.5 0.44 56.4 3-(3-BROMOBENZYL)-1-TERT-BUTYL-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-AMINE 3MA6 Raw