Complexes after comparative docking

Receptor: model based on 1XH5 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
R68_C_3 0.000 9.7 0.61 72.0 N-{4-[(4-{3-[(2R)-3,3-DIMETHYLPIPERIDIN-2-YL]-2-FLUORO-6-HYDROXYBENZOYL}BENZOYL)AMINO]AZEPAN-3-YL}ISONICOTINAMIDE 1XH5 Raw
BU3_D_4 0.000 2.8 0.47 4.3 (R,R)-2,3-BUTANEDIOL 1XH5 Raw