Complexes after comparative docking

Receptor: model based on 2W17 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
I19_A_3 0.000 4.2 0.48 25.6 N-(4-{[(3S)-3-(DIMETHYLAMINO)PYRROLIDIN-1-YL]CARBONYL}PHENYL)-5-FLUORO-4-[2-METHYL-1-(1-METHYLETHYL)-1H-IMIDAZOL-5-YL]PYRIMIDIN-2-AMINE 2W17 Raw