Complexes after comparative docking

Receptor: model based on 4EOL 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
1RO_A_5 0.000 6.0 0.63 87.0 (5E)-5-(QUINOLIN-6-YLMETHYLIDENE)-2-[(THIOPHEN-2-YLMETHYL)AMINO]-1,3-THIAZOL-4(5H)-ONE 4EOL Raw