Complexes after comparative docking

Receptor: model based on 3OCS 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
BME_A_5 0.000 2.5 0.4 0.5 BETA-MERCAPTOETHANOL 3OCS Raw
746_A_6 0.000 9.7 0.58 62.9 4-TERT-BUTYL-N-[2-METHYL-3-(4-METHYL-6-{[4-(MORPHOLIN-4-YLCARBONYL)PHENYL]AMINO}-5-OXO-4,5-DIHYDROPYRAZIN-2-YL)PHENYL]BENZAMIDE 3OCS Raw