Complexes after comparative docking

Receptor: model based on 3K22 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
JZR_A_6 0.000 2.5 0.68 29.9 HEXYL BETA-D-GLUCOPYRANOSIDE 3K22 Raw
JZS_A_5 0.000 9.0 0.8 59.7 N-[(1R)-2-AMINO-1-METHYL-2-OXOETHYL]-3-(6-METHYL-4-{[3,3,3-TRIFLUORO-2-HYDROXY-2-(TRIFLUOROMETHYL)PROPYL]AMINO}-1H-INDAZOL-1-YL)BENZAMIDE 3K22 Raw