Complexes after comparative docking

Receptor: model based on 3CY3 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
JN5_A_4 0.000 7.4 0.53 81.2 (2S)-1,3-BENZOTHIAZOL-2-YL{2-[(2-PYRIDIN-3-YLETHYL)AMINO]PYRIMIDIN-4-YL}ETHANENITRILE 3CY3 Raw
EDO_A_3 0.000 2.4 0.56 32.9 1,2-ETHANEDIOL 3CY3 Raw