Complexes after comparative docking

Receptor: model based on 4BGQ 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
38R_A_3 0.000 8.0 0.71 89.4 [4-({4-[(3-CYCLOPENTYL-1H-PYRAZOL-5-YL)AMINO]PYRIMIDIN-2-YL}AMINO)PHENYL]ACETONITRILE 4BGQ Raw