Complexes after comparative docking

Receptor: model based on 4H1Q 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
0XX_B_15 0.000 2.1 0.31 22.4 N-(4-{[(3R)-3-[(BIPHENYL-4-YLSULFONYL)(PROPAN-2-YLOXY)AMINO]-4-(HYDROXYAMINO)-4-OXOBUTYL]AMINO}-4-OXOBUTYL)-N -(4-{[(3S)-3-[(BIPHENYL-4-YLSULFONYL)(PROPAN-2-YLOXY)AMINO]-4-(HYDROXYAMINO)-4-OXOBUTYL]AMINO}-4-OXOBUTYL)BENZENE-1,3-DICARBOXAMIDE 4H1Q Raw
0XX_A_9 0.000 7.1 0.71 95.6 N-(4-{[(3R)-3-[(BIPHENYL-4-YLSULFONYL)(PROPAN-2-YLOXY)AMINO]-4-(HYDROXYAMINO)-4-OXOBUTYL]AMINO}-4-OXOBUTYL)-N -(4-{[(3S)-3-[(BIPHENYL-4-YLSULFONYL)(PROPAN-2-YLOXY)AMINO]-4-(HYDROXYAMINO)-4-OXOBUTYL]AMINO}-4-OXOBUTYL)BENZENE-1,3-DICARBOXAMIDE 4H1Q Raw