Complexes after comparative docking

Receptor: model based on 2WEL 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
EDO_A_4 0.000 2.8 0.35 15.6 1,2-ETHANEDIOL 2WEL Raw
EDO_A_5 0.000 3.5 0.53 21.5 1,2-ETHANEDIOL 2WEL Raw
K88_A_3 0.000 5.2 0.68 72.3 (3Z)-N,N-DIMETHYL-2-OXO-3-(4,5,6,7-TETRAHYDRO-1H-INDOL-2-YLMETHYLIDENE)-2,3-DIHYDRO-1H-INDOLE-5-SULFONAMIDE 2WEL Raw