Complexes after comparative docking

Receptor: model based on 4JX8 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
NAD_A_4 0.000 8.3 1 42.3 NICOTINAMIDE-ADENINE-DINUCLEOTIDE 4JX8 Raw
AE6_A_3 0.000 8.2 0.72 82.5 6-{(1E)-3-[3-(3-METHYL-1-BENZOFURAN-2-YL)AZETIDIN-1-YL]-3-OXOPROP-1-EN-1-YL}-1,8-NAPHTHYRIDIN-2(1H)-ONE 4JX8 Raw