Complexes after comparative docking

Receptor: model based on 3CY2 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
MB9_A_4 0.000 5.5 0.53 69.8 (4R)-7-CHLORO-9-METHYL-1-OXO-1,2,4,9-TETRAHYDROSPIRO[BETA-CARBOLINE-3,4 -PIPERIDINE]-4-CARBONITRILE 3CY2 Raw