Complexes after comparative docking

Receptor: model based on 4AGW 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
MES_B_7 0.000 2.3 0.48 0.5 2-(N-MORPHOLINO)-ETHANESULFONIC ACID 4AGW Raw
NG7_B_6 0.000 10.5 0.74 48.7 3-{2-[(CYCLOPROPYLCARBONYL)AMINO][1,3]THIAZOLO[5,4-B]PYRIDIN-5-YL}-N-{4-[(4-ETHYLPIPERAZIN-1-YL)METHYL]-3-(TRIFLUOROMETHYL)PHENYL}BENZAMIDE 4AGW Raw