Complexes after comparative docking

Receptor: model based on 5A14 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
LQ5_A_2 0.000 10.5 0.77 37.2 1-[4-(2-AZANYLPYRIMIDIN-4-YL)OXYPHENYL]-3-[4-[(4-METHYLPIPERAZIN-1-YL)METHYL]-3-(TRIFLUOROMETHYL)PHENYL]UREA 5A14 Raw