Complexes after comparative docking

Receptor: model based on 4H3F chain:B
& 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
10O_B_7 0.000 8.1 0.79 93.4 3-{5-[(2E,4AR,7AR)-2-IMINO-6-(6-METHOXYPYRIDIN-2-YL)-3-METHYL-4-OXOOCTAHYDRO-7AH-PYRROLO[3,4-D]PYRIMIDIN-7A-YL]THIOPHEN-3-YL}BENZONITRILE 4H3F Raw