Complexes after comparative docking

Receptor: model based on 3CQU 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
CQU_A_3 0.000 5.8 0.5 64.2 N-[2-(5-METHYL-4H-1,2,4-TRIAZOL-3-YL)PHENYL]-7H-PYRROLO[2,3-D]PYRIMIDIN-4-AMINE 3CQU Raw