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PubMed code 12419361

Compile data set for download or QSAR
Found 23 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kJ/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Genome polyprotein/Non-structural protein 4A


(Hepatitis C virus)		BDBM50120982
PNG
((S)-4-Acetylamino-4-[2-carboxy-1-((S)-1-{(S)-1-[(S...)
Show SMILES CCC1[C@@H]2[C@H](CCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(C)=O)C(C)C)C(C)C)N(C1=O)S(C)(=O)=O
Show InChI InChI=1S/C30H48N6O12S/c1-8-17-25-20(36(29(17)45)49(7,47)48)11-12-35(25)30(46)24(15(4)5)34-28(44)23(14(2)3)33-27(43)19(13-22(40)41)32-26(42)18(31-16(6)37)9-10-21(38)39/h14-15,17-20,23-25H,8-13H2,1-7H3,(H,31,37)(H,32,42)(H,33,43)(H,34,44)(H,38,39)(H,40,41)/t17?,18-,19-,20-,23-,24-,25+/m0/s1
PDB

UniProtKB/TrEMBL

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n/an/a 1.90E+4n/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Inhibitory concentration against hepatitis C virus NS3/4A protease on 18 hr preincubation in chromogenic assay

Bioorg Med Chem Lett 12: 3359-62 (2002)


BindingDB Entry DOI: 10.7270/Q2S181W6
More data for this
Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A


(Hepatitis C virus)		BDBM50120987
PNG
(CHEMBL419930 | [(S)-1-((4S,6R,6aS)-6-Ethyl-4-metha...)
Show SMILES CC[C@H]1[C@@H]2[C@H](CCN2C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)N(C1=O)S(C)(=O)=O
Show InChI InChI=1S/C19H33N3O6S/c1-8-12-15-13(22(16(12)23)29(7,26)27)9-10-21(15)17(24)14(11(2)3)20-18(25)28-19(4,5)6/h11-15H,8-10H2,1-7H3,(H,20,25)/t12-,13-,14-,15+/m0/s1
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UniProtKB/TrEMBL

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n/an/a 2.20E+4n/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Inhibitory concentration against hepatitis C virus NS3/4A protease on 18 hr preincubation in chromogenic assay

Bioorg Med Chem Lett 12: 3359-62 (2002)


BindingDB Entry DOI: 10.7270/Q2S181W6
More data for this
Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A


(Hepatitis C virus)		BDBM50120985
PNG
(CHEMBL112200 | [(S)-1-((6R,6aS)-6-Ethyl-4-methanes...)
Show SMILES CCC1[C@@H]2[C@H](CCN2C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)N(C1=O)S(C)(=O)=O
Show InChI InChI=1S/C19H33N3O6S/c1-8-12-15-13(22(16(12)23)29(7,26)27)9-10-21(15)17(24)14(11(2)3)20-18(25)28-19(4,5)6/h11-15H,8-10H2,1-7H3,(H,20,25)/t12?,13-,14-,15+/m0/s1
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UniProtKB/TrEMBL

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n/an/a 2.70E+4n/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Inhibitory concentration against hepatitis C virus NS3/4A protease on 4 hr pre-incubation in fluorogenic assay

Bioorg Med Chem Lett 12: 3359-62 (2002)


BindingDB Entry DOI: 10.7270/Q2S181W6
More data for this
Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A


(Hepatitis C virus)		BDBM50120984
PNG
(CHEMBL116118 | [(S)-1-((4S,6R,6aS)-4-Acetyl-6-ethy...)
Show SMILES CC[C@H]1[C@@H]2[C@H](CCN2C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)N(C(C)=O)C1=O
Show InChI InChI=1S/C20H33N3O5/c1-8-13-16-14(23(12(4)24)17(13)25)9-10-22(16)18(26)15(11(2)3)21-19(27)28-20(5,6)7/h11,13-16H,8-10H2,1-7H3,(H,21,27)/t13-,14-,15-,16+/m0/s1
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UniProtKB/TrEMBL

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n/an/a 2.80E+4n/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Inhibitory concentration against hepatitis C virus NS3/4A protease on 18 hr preincubation in chromogenic assay

Bioorg Med Chem Lett 12: 3359-62 (2002)


BindingDB Entry DOI: 10.7270/Q2S181W6
More data for this
Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A


(Hepatitis C virus)		BDBM50120987
PNG
(CHEMBL419930 | [(S)-1-((4S,6R,6aS)-6-Ethyl-4-metha...)
Show SMILES CC[C@H]1[C@@H]2[C@H](CCN2C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)N(C1=O)S(C)(=O)=O
Show InChI InChI=1S/C19H33N3O6S/c1-8-12-15-13(22(16(12)23)29(7,26)27)9-10-21(15)17(24)14(11(2)3)20-18(25)28-19(4,5)6/h11-15H,8-10H2,1-7H3,(H,20,25)/t12-,13-,14-,15+/m0/s1
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UniProtKB/TrEMBL

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n/an/a 3.00E+4n/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Inhibitory concentration against hepatitis C virus NS3/4A protease on 4 hr pre-incubation in chromogenic assay

Bioorg Med Chem Lett 12: 3359-62 (2002)


BindingDB Entry DOI: 10.7270/Q2S181W6
More data for this
Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A


(Hepatitis C virus)		BDBM50120986
PNG
(CHEMBL326331 | [(S)-1-((4R,6R,6aS)-6-Ethyl-4-metha...)
Show SMILES CC[C@@H]1[C@@H]2[C@H](CCN2C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)N(C1=O)S(C)(=O)=O
Show InChI InChI=1S/C19H33N3O6S/c1-8-12-15-13(22(16(12)23)29(7,26)27)9-10-21(15)17(24)14(11(2)3)20-18(25)28-19(4,5)6/h11-15H,8-10H2,1-7H3,(H,20,25)/t12-,13+,14+,15-/m1/s1
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UniProtKB/TrEMBL

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n/an/a 4.50E+4n/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Inhibitory concentration against hepatitis C virus NS3/4A protease on 18 hr preincubation in chromogenic assay

Bioorg Med Chem Lett 12: 3359-62 (2002)


BindingDB Entry DOI: 10.7270/Q2S181W6
More data for this
Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A


(Hepatitis C virus)		BDBM50120985
PNG
(CHEMBL112200 | [(S)-1-((6R,6aS)-6-Ethyl-4-methanes...)
Show SMILES CCC1[C@@H]2[C@H](CCN2C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)N(C1=O)S(C)(=O)=O
Show InChI InChI=1S/C19H33N3O6S/c1-8-12-15-13(22(16(12)23)29(7,26)27)9-10-21(15)17(24)14(11(2)3)20-18(25)28-19(4,5)6/h11-15H,8-10H2,1-7H3,(H,20,25)/t12?,13-,14-,15+/m0/s1
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UniProtKB/TrEMBL

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n/an/a 6.20E+4n/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Inhibitory concentration against hepatitis C virus NS3/4A protease on 4 hr pre-incubation in chromogenic assay

Bioorg Med Chem Lett 12: 3359-62 (2002)


BindingDB Entry DOI: 10.7270/Q2S181W6
More data for this
Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A


(Hepatitis C virus)		BDBM50120982
PNG
((S)-4-Acetylamino-4-[2-carboxy-1-((S)-1-{(S)-1-[(S...)
Show SMILES CCC1[C@@H]2[C@H](CCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(C)=O)C(C)C)C(C)C)N(C1=O)S(C)(=O)=O
Show InChI InChI=1S/C30H48N6O12S/c1-8-17-25-20(36(29(17)45)49(7,47)48)11-12-35(25)30(46)24(15(4)5)34-28(44)23(14(2)3)33-27(43)19(13-22(40)41)32-26(42)18(31-16(6)37)9-10-21(38)39/h14-15,17-20,23-25H,8-13H2,1-7H3,(H,31,37)(H,32,42)(H,33,43)(H,34,44)(H,38,39)(H,40,41)/t17?,18-,19-,20-,23-,24-,25+/m0/s1
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UniProtKB/TrEMBL

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n/an/a 6.90E+4n/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Inhibitory concentration against hepatitis C virus NS3/4A protease on 2 hr pre-incubation in chromogenic assay

Bioorg Med Chem Lett 12: 3359-62 (2002)


BindingDB Entry DOI: 10.7270/Q2S181W6
More data for this
Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A


(Hepatitis C virus)		BDBM50120982
PNG
((S)-4-Acetylamino-4-[2-carboxy-1-((S)-1-{(S)-1-[(S...)
Show SMILES CCC1[C@@H]2[C@H](CCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(C)=O)C(C)C)C(C)C)N(C1=O)S(C)(=O)=O
Show InChI InChI=1S/C30H48N6O12S/c1-8-17-25-20(36(29(17)45)49(7,47)48)11-12-35(25)30(46)24(15(4)5)34-28(44)23(14(2)3)33-27(43)19(13-22(40)41)32-26(42)18(31-16(6)37)9-10-21(38)39/h14-15,17-20,23-25H,8-13H2,1-7H3,(H,31,37)(H,32,42)(H,33,43)(H,34,44)(H,38,39)(H,40,41)/t17?,18-,19-,20-,23-,24-,25+/m0/s1
PDB

UniProtKB/TrEMBL

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n/an/a 6.90E+4n/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Inhibitory concentration against hepatitis C virus NS3/4A protease on 4 hr pre-incubation in chromogenic assay

Bioorg Med Chem Lett 12: 3359-62 (2002)


BindingDB Entry DOI: 10.7270/Q2S181W6
More data for this
Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A


(Hepatitis C virus)		BDBM50120986
PNG
(CHEMBL326331 | [(S)-1-((4R,6R,6aS)-6-Ethyl-4-metha...)
Show SMILES CC[C@@H]1[C@@H]2[C@H](CCN2C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)N(C1=O)S(C)(=O)=O
Show InChI InChI=1S/C19H33N3O6S/c1-8-12-15-13(22(16(12)23)29(7,26)27)9-10-21(15)17(24)14(11(2)3)20-18(25)28-19(4,5)6/h11-15H,8-10H2,1-7H3,(H,20,25)/t12-,13+,14+,15-/m1/s1
PDB

UniProtKB/TrEMBL

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n/an/a 8.80E+4n/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Inhibitory concentration against hepatitis C virus NS3/4A protease on 4 hr pre-incubation in chromogenic assay

Bioorg Med Chem Lett 12: 3359-62 (2002)


BindingDB Entry DOI: 10.7270/Q2S181W6
More data for this
Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A


(Hepatitis C virus)		BDBM50120984
PNG
(CHEMBL116118 | [(S)-1-((4S,6R,6aS)-4-Acetyl-6-ethy...)
Show SMILES CC[C@H]1[C@@H]2[C@H](CCN2C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)N(C(C)=O)C1=O
Show InChI InChI=1S/C20H33N3O5/c1-8-13-16-14(23(12(4)24)17(13)25)9-10-22(16)18(26)15(11(2)3)21-19(27)28-20(5,6)7/h11,13-16H,8-10H2,1-7H3,(H,21,27)/t13-,14-,15-,16+/m0/s1
PDB

UniProtKB/TrEMBL

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n/an/a 9.90E+4n/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Inhibitory concentration against hepatitis C virus NS3/4A protease on 4 hr pre-incubation in chromogenic assay

Bioorg Med Chem Lett 12: 3359-62 (2002)


BindingDB Entry DOI: 10.7270/Q2S181W6
More data for this
Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A


(Hepatitis C virus)		BDBM50120985
PNG
(CHEMBL112200 | [(S)-1-((6R,6aS)-6-Ethyl-4-methanes...)
Show SMILES CCC1[C@@H]2[C@H](CCN2C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)N(C1=O)S(C)(=O)=O
Show InChI InChI=1S/C19H33N3O6S/c1-8-12-15-13(22(16(12)23)29(7,26)27)9-10-21(15)17(24)14(11(2)3)20-18(25)28-19(4,5)6/h11-15H,8-10H2,1-7H3,(H,20,25)/t12?,13-,14-,15+/m0/s1
PDB

UniProtKB/TrEMBL

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n/an/a 1.40E+5n/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Inhibitory concentration against hepatitis C virus NS3/4A protease on 18 h pre-incubation in fluorogenic assay

Bioorg Med Chem Lett 12: 3359-62 (2002)


BindingDB Entry DOI: 10.7270/Q2S181W6
More data for this
Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A


(Hepatitis C virus)		BDBM50120983
PNG
(CHEMBL115136 | [(S)-1-((4R,6R,6aS)-4-Acetyl-6-ethy...)
Show SMILES CC[C@@H]1[C@@H]2[C@H](CCN2C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)N(C(C)=O)C1=O
Show InChI InChI=1S/C20H33N3O5/c1-8-13-16-14(23(12(4)24)17(13)25)9-10-22(16)18(26)15(11(2)3)21-19(27)28-20(5,6)7/h11,13-16H,8-10H2,1-7H3,(H,21,27)/t13-,14+,15+,16-/m1/s1
PDB

UniProtKB/TrEMBL

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n/an/a 1.47E+5n/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Inhibitory concentration against hepatitis C virus NS3/4A protease on 18 hr preincubation in chromogenic assay

Bioorg Med Chem Lett 12: 3359-62 (2002)


BindingDB Entry DOI: 10.7270/Q2S181W6
More data for this
Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A


(Hepatitis C virus)		BDBM50120984
PNG
(CHEMBL116118 | [(S)-1-((4S,6R,6aS)-4-Acetyl-6-ethy...)
Show SMILES CC[C@H]1[C@@H]2[C@H](CCN2C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)N(C(C)=O)C1=O
Show InChI InChI=1S/C20H33N3O5/c1-8-13-16-14(23(12(4)24)17(13)25)9-10-22(16)18(26)15(11(2)3)21-19(27)28-20(5,6)7/h11,13-16H,8-10H2,1-7H3,(H,21,27)/t13-,14-,15-,16+/m0/s1
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UniProtKB/TrEMBL

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n/an/a 1.72E+5n/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Inhibitory concentration against hepatitis C virus NS3/4A protease on 18 h pre-incubation in fluorogenic assay

Bioorg Med Chem Lett 12: 3359-62 (2002)


BindingDB Entry DOI: 10.7270/Q2S181W6
More data for this
Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A


(Hepatitis C virus)		BDBM50120985
PNG
(CHEMBL112200 | [(S)-1-((6R,6aS)-6-Ethyl-4-methanes...)
Show SMILES CCC1[C@@H]2[C@H](CCN2C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)N(C1=O)S(C)(=O)=O
Show InChI InChI=1S/C19H33N3O6S/c1-8-12-15-13(22(16(12)23)29(7,26)27)9-10-21(15)17(24)14(11(2)3)20-18(25)28-19(4,5)6/h11-15H,8-10H2,1-7H3,(H,20,25)/t12?,13-,14-,15+/m0/s1
PDB

UniProtKB/TrEMBL

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n/an/a 1.82E+5n/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Inhibitory concentration against hepatitis C virus NS3/4A protease on 4 hr pre-incubation in fluorogenic assay

Bioorg Med Chem Lett 12: 3359-62 (2002)


BindingDB Entry DOI: 10.7270/Q2S181W6
More data for this
Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A


(Hepatitis C virus)		BDBM50120986
PNG
(CHEMBL326331 | [(S)-1-((4R,6R,6aS)-6-Ethyl-4-metha...)
Show SMILES CC[C@@H]1[C@@H]2[C@H](CCN2C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)N(C1=O)S(C)(=O)=O
Show InChI InChI=1S/C19H33N3O6S/c1-8-12-15-13(22(16(12)23)29(7,26)27)9-10-21(15)17(24)14(11(2)3)20-18(25)28-19(4,5)6/h11-15H,8-10H2,1-7H3,(H,20,25)/t12-,13+,14+,15-/m1/s1
PDB

UniProtKB/TrEMBL

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n/an/a 1.93E+5n/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Inhibitory concentration against hepatitis C virus NS3/4A protease on 18 hr preincubation in chromogenic assay

Bioorg Med Chem Lett 12: 3359-62 (2002)


BindingDB Entry DOI: 10.7270/Q2S181W6
More data for this
Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A


(Hepatitis C virus)		BDBM50120986
PNG
(CHEMBL326331 | [(S)-1-((4R,6R,6aS)-6-Ethyl-4-metha...)
Show SMILES CC[C@@H]1[C@@H]2[C@H](CCN2C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)N(C1=O)S(C)(=O)=O
Show InChI InChI=1S/C19H33N3O6S/c1-8-12-15-13(22(16(12)23)29(7,26)27)9-10-21(15)17(24)14(11(2)3)20-18(25)28-19(4,5)6/h11-15H,8-10H2,1-7H3,(H,20,25)/t12-,13+,14+,15-/m1/s1
PDB

UniProtKB/TrEMBL

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n/an/a 1.94E+5n/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Inhibitory concentration against hepatitis C virus NS3/4A protease on 18 h pre-incubation in fluorogenic assay

Bioorg Med Chem Lett 12: 3359-62 (2002)


BindingDB Entry DOI: 10.7270/Q2S181W6
More data for this
Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A


(Hepatitis C virus)		BDBM50120983
PNG
(CHEMBL115136 | [(S)-1-((4R,6R,6aS)-4-Acetyl-6-ethy...)
Show SMILES CC[C@@H]1[C@@H]2[C@H](CCN2C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)N(C(C)=O)C1=O
Show InChI InChI=1S/C20H33N3O5/c1-8-13-16-14(23(12(4)24)17(13)25)9-10-22(16)18(26)15(11(2)3)21-19(27)28-20(5,6)7/h11,13-16H,8-10H2,1-7H3,(H,21,27)/t13-,14+,15+,16-/m1/s1
PDB

UniProtKB/TrEMBL

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n/an/a 2.16E+5n/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Inhibitory concentration against hepatitis C virus NS3/4A protease on 4 hr pre-incubation in chromogenic assay

Bioorg Med Chem Lett 12: 3359-62 (2002)


BindingDB Entry DOI: 10.7270/Q2S181W6
More data for this
Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A


(Hepatitis C virus)		BDBM50120982
PNG
((S)-4-Acetylamino-4-[2-carboxy-1-((S)-1-{(S)-1-[(S...)
Show SMILES CCC1[C@@H]2[C@H](CCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(C)=O)C(C)C)C(C)C)N(C1=O)S(C)(=O)=O
Show InChI InChI=1S/C30H48N6O12S/c1-8-17-25-20(36(29(17)45)49(7,47)48)11-12-35(25)30(46)24(15(4)5)34-28(44)23(14(2)3)33-27(43)19(13-22(40)41)32-26(42)18(31-16(6)37)9-10-21(38)39/h14-15,17-20,23-25H,8-13H2,1-7H3,(H,31,37)(H,32,42)(H,33,43)(H,34,44)(H,38,39)(H,40,41)/t17?,18-,19-,20-,23-,24-,25+/m0/s1
PDB

UniProtKB/TrEMBL

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n/an/a 2.84E+5n/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Inhibitory concentration against hepatitis C virus NS3/4A protease on 18 h pre-incubation in fluorogenic assay

Bioorg Med Chem Lett 12: 3359-62 (2002)


BindingDB Entry DOI: 10.7270/Q2S181W6
More data for this
Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A


(Hepatitis C virus)		BDBM50120984
PNG
(CHEMBL116118 | [(S)-1-((4S,6R,6aS)-4-Acetyl-6-ethy...)
Show SMILES CC[C@H]1[C@@H]2[C@H](CCN2C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)N(C(C)=O)C1=O
Show InChI InChI=1S/C20H33N3O5/c1-8-13-16-14(23(12(4)24)17(13)25)9-10-22(16)18(26)15(11(2)3)21-19(27)28-20(5,6)7/h11,13-16H,8-10H2,1-7H3,(H,21,27)/t13-,14-,15-,16+/m0/s1
PDB

UniProtKB/TrEMBL

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n/an/a 3.41E+5n/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Inhibitory concentration against hepatitis C virus NS3/4A protease on 4 hr pre-incubation in fluorogenic assay

Bioorg Med Chem Lett 12: 3359-62 (2002)


BindingDB Entry DOI: 10.7270/Q2S181W6
More data for this
Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A


(Hepatitis C virus)		BDBM50120983
PNG
(CHEMBL115136 | [(S)-1-((4R,6R,6aS)-4-Acetyl-6-ethy...)
Show SMILES CC[C@@H]1[C@@H]2[C@H](CCN2C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)N(C(C)=O)C1=O
Show InChI InChI=1S/C20H33N3O5/c1-8-13-16-14(23(12(4)24)17(13)25)9-10-22(16)18(26)15(11(2)3)21-19(27)28-20(5,6)7/h11,13-16H,8-10H2,1-7H3,(H,21,27)/t13-,14+,15+,16-/m1/s1
PDB

UniProtKB/TrEMBL

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n/an/a>4.00E+5n/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Inhibitory concentration against hepatitis C virus NS3/4A protease on 4 hr pre-incubation in fluorogenic assay

Bioorg Med Chem Lett 12: 3359-62 (2002)


BindingDB Entry DOI: 10.7270/Q2S181W6
More data for this
Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A


(Hepatitis C virus)		BDBM50120982
PNG
((S)-4-Acetylamino-4-[2-carboxy-1-((S)-1-{(S)-1-[(S...)
Show SMILES CCC1[C@@H]2[C@H](CCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(C)=O)C(C)C)C(C)C)N(C1=O)S(C)(=O)=O
Show InChI InChI=1S/C30H48N6O12S/c1-8-17-25-20(36(29(17)45)49(7,47)48)11-12-35(25)30(46)24(15(4)5)34-28(44)23(14(2)3)33-27(43)19(13-22(40)41)32-26(42)18(31-16(6)37)9-10-21(38)39/h14-15,17-20,23-25H,8-13H2,1-7H3,(H,31,37)(H,32,42)(H,33,43)(H,34,44)(H,38,39)(H,40,41)/t17?,18-,19-,20-,23-,24-,25+/m0/s1
PDB

UniProtKB/TrEMBL

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n/an/a>4.00E+5n/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Inhibitory concentration against hepatitis C virus NS3/4A protease on 4 hr pre-incubation in fluorogenic assay

Bioorg Med Chem Lett 12: 3359-62 (2002)


BindingDB Entry DOI: 10.7270/Q2S181W6
More data for this
Ligand-Target Pair
Genome polyprotein/Non-structural protein 4A


(Hepatitis C virus)		BDBM50120983
PNG
(CHEMBL115136 | [(S)-1-((4R,6R,6aS)-4-Acetyl-6-ethy...)
Show SMILES CC[C@@H]1[C@@H]2[C@H](CCN2C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)N(C(C)=O)C1=O
Show InChI InChI=1S/C20H33N3O5/c1-8-13-16-14(23(12(4)24)17(13)25)9-10-22(16)18(26)15(11(2)3)21-19(27)28-20(5,6)7/h11,13-16H,8-10H2,1-7H3,(H,21,27)/t13-,14+,15+,16-/m1/s1
PDB

UniProtKB/TrEMBL

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n/an/a 4.47E+5n/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Inhibitory concentration against hepatitis C virus NS3/4A protease on 18 h pre-incubation in fluorogenic assay

Bioorg Med Chem Lett 12: 3359-62 (2002)


BindingDB Entry DOI: 10.7270/Q2S181W6
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%