Complexes after comparative docking

Receptor: model based on 4AGW 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
NG7_A_3 0.000 9.4 0.83 75.5 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
MES_A_4 0.000 3.1 0.53 0.5 2-(N-MORPHOLINO)-ETHANESULFONIC ACID 4AGW Raw