Complexes after comparative docking

Receptor: model based on 4AOJ 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
V4Z_A_4 0.000 6.8 0.44 48.4 5-CHLORANYL-N2-[(1S)-1-(5-FLUORANYLPYRIDIN-2-YL)ETHYL]-N4-(3-PROPAN-2-YLOXY-1H-PYRAZOL-5-YL)PYRIMIDINE-2,4-DIAMINE 4AOJ Raw