Complexes after comparative docking

Receptor: model based on 3NS9 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
NS9_A_2 0.000 6.9 0.71 80.7 (2S,3S)-3-{[7-(BENZYLAMINO)-3-(1-METHYLETHYL)PYRAZOLO[1,5-A]PYRIMIDIN-5-YL]AMINO}BUTANE-1,2,4-TRIOL 3NS9 Raw