Complexes after comparative docking

Receptor: model based on 2VH0 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
GSI_A_5 0.000 8.3 0.79 90.3 2-(5-CHLOROTHIOPHEN-2-YL)-N-[(3S)-1-(4-{2-[(DIMETHYLAMINO)METHYL]-1H-IMIDAZOL-1-YL}-2-FLUOROPHENYL)-2-OXOPYRROLIDIN-3-YL]ETHANESULFONAMIDE 2VH0 Raw