Complexes after comparative docking

Receptor: model based on 4KFG 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
DOO_A_5 0.000 7.5 0.75 90.9 6-FLUORO-4-[(3AR,6AR)-HEXAHYDROPYRROLO[3,4-B]PYRROL-5(1H)-YL]-N-METHYL-2-[(2-METHYLPYRIMIDIN-5-YL)OXY]-9H-PYRIMIDO[4,5-B]INDOL-8-AMINE 4KFG Raw