Complexes after comparative docking

Receptor: model based on 4JQC 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_3 0.000 7.9 0.95 59.2 NICOTINAMIDE-ADENINE-DINUCLEOTIDE 4JQC Raw
0WE_A_4 0.000 8.5 0.71 92.7 N-METHYL-N-[(3-METHYL-1-BENZOFURAN-2-YL)METHYL]-3-(7-OXO-5,6,7,8-TETRAHYDRO-1,8-NAPHTHYRIDIN-3-YL)PROPANAMIDE 4JQC Raw