Complexes after comparative docking

Receptor: model based on 3EL7 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
PD3_A_2 0.000 10.0 0.66 80.9 1-{3-[(4-AMINO-1-CYCLOPENTYL-1H-PYRAZOLO[3,4-D]PYRIMIDIN-3-YL)METHYL]PHENYL}-3-[3-(TRIFLUOROMETHYL)PHENYL]UREA 3EL7 Raw