Complexes after comparative docking

Receptor: model based on 4HXX 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
1AY_A_6 0.000 6.6 0.41 44.3 5-CHLORO-2-(5-CHLOROPYRIDIN-2-YL)-6-METHYL-N-((R)-2-PHENYL-2-(4-PHENYLBUTYLAMINO)ETHYL)PYRIMIDIN-4-AMINE 4HXX Raw