Compile Data Set for Download or QSAR
Found 3 of ki for monomerid = 50458709
TargetGenome polyprotein/Non-structural protein 4A(Hepatitis C virus)
University of Massachusetts Medical School

Curated by ChEMBL
LigandPNGBDBM50458709(CHEMBL4205968)
Show SMILES COc1ccc2nc(C(C)C)c(O[C@@H]3C[C@H](N(C3)C(=O)[C@@H](NC(=O)OC3CCCC3)C(C)(C)C)C(=O)N[C@@]3(C[C@H]3C=C)C(=O)NS(=O)(=O)C3(C)CC3)nc2c1
Show InChI InChI=1S/C39H54N6O9S/c1-9-23-20-39(23,35(48)44-55(50,51)38(7)16-17-38)43-32(46)29-19-26(53-33-30(22(2)3)40-27-15-14-25(52-8)18-28(27)41-33)21-45(29)34(47)31(37(4,5)6)42-36(49)54-24-12-10-11-13-24/h9,14-15,18,22-24,26,29,31H,1,10-13,16-17,19-21H2,2-8H3,(H,42,49)(H,43,46)(H,44,48)/t23-,26-,29+,31-,39-/m1/s1
Affinity DataKi:  21nMAssay Description:Inhibition of wild type HCV genotype 1a NS3/4A protease expressed in Escherichia coli BL21(DE3) using Ac-DE-Dap(QXL 520)-EE-Abu-psi-[COO]AS-C(5-FAMsp...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sidPDB
TargetGenome polyprotein/Non-structural protein 4A(Hepatitis C virus)
University of Massachusetts Medical School

Curated by ChEMBL
LigandPNGBDBM50458709(CHEMBL4205968)
Show SMILES COc1ccc2nc(C(C)C)c(O[C@@H]3C[C@H](N(C3)C(=O)[C@@H](NC(=O)OC3CCCC3)C(C)(C)C)C(=O)N[C@@]3(C[C@H]3C=C)C(=O)NS(=O)(=O)C3(C)CC3)nc2c1
Show InChI InChI=1S/C39H54N6O9S/c1-9-23-20-39(23,35(48)44-55(50,51)38(7)16-17-38)43-32(46)29-19-26(53-33-30(22(2)3)40-27-15-14-25(52-8)18-28(27)41-33)21-45(29)34(47)31(37(4,5)6)42-36(49)54-24-12-10-11-13-24/h9,14-15,18,22-24,26,29,31H,1,10-13,16-17,19-21H2,2-8H3,(H,42,49)(H,43,46)(H,44,48)/t23-,26-,29+,31-,39-/m1/s1
Affinity DataKi:  43nMAssay Description:Inhibition of HCV genotype 1a NS3/4A protease R155K mutant expressed in Escherichia coli BL21(DE3) using Ac-DE-Dap(QXL 520)-EE-Abu-psi-[COO]AS-C(5-FA...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sidPDB
TargetGenome polyprotein/Non-structural protein 4A(Hepatitis C virus)
University of Massachusetts Medical School

Curated by ChEMBL
LigandPNGBDBM50458709(CHEMBL4205968)
Show SMILES COc1ccc2nc(C(C)C)c(O[C@@H]3C[C@H](N(C3)C(=O)[C@@H](NC(=O)OC3CCCC3)C(C)(C)C)C(=O)N[C@@]3(C[C@H]3C=C)C(=O)NS(=O)(=O)C3(C)CC3)nc2c1
Show InChI InChI=1S/C39H54N6O9S/c1-9-23-20-39(23,35(48)44-55(50,51)38(7)16-17-38)43-32(46)29-19-26(53-33-30(22(2)3)40-27-15-14-25(52-8)18-28(27)41-33)21-45(29)34(47)31(37(4,5)6)42-36(49)54-24-12-10-11-13-24/h9,14-15,18,22-24,26,29,31H,1,10-13,16-17,19-21H2,2-8H3,(H,42,49)(H,43,46)(H,44,48)/t23-,26-,29+,31-,39-/m1/s1
Affinity DataKi:  1.00E+3nMAssay Description:Inhibition of HCV genotype 1a NS3/4A protease D168A mutant expressed in Escherichia coli BL21(DE3) using Ac-DE-Dap(QXL 520)-EE-Abu-psi-[COO]AS-C(5-FA...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sidPDB