Complexes after comparative docking

Receptor: model based on 3LPK 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
Z76_B_6 0.000 11.8 0.94 78.3 N-[(1S,2S)-1-(3,5-DIFLUOROBENZYL)-2-HYDROXY-2-{(2R)-4-[(3-METHYLPHENYL)SULFONYL]PIPERAZIN-2-YL}ETHYL]-3-{[(2R)-2-(METHOXYMETHYL)PYRROLIDIN-1-YL]CARBONYL}-5-METHYLBENZAMIDE 3LPK Raw