Complexes after comparative docking

Receptor: model based on 4AOT 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
GW8_A_7 0.000 9.4 0.86 62.0 1-(4-{METHYL[2-({4-[(METHYLSULFONYL)METHYL]PHENYL}AMINO)PYRIMIDIN-4-YL]AMINO}PHENYL)-3-{3-[(4-METHYLPIPERAZIN-1-YL)CARBONYL]PHENYL}UREA 4AOT Raw