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Compile Data Set for Download or QSAR

Found 495 hits of ic50 for UniProtKB: A3EZI6   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50461540
PNG
(CHEMBL4226033)
Show SMILES COc1ccc2c(O[C@@H]3C[C@H](N(C3)C(=O)[C@@H](NC(=O)N[C@H](C(O)=O)C(C)(C)C)C(C)(C)C)C(=O)N[C@@]3(C[C@H]3C=C)C(=O)NS(=O)(=O)C3CC3)nccc2c1
Show InChI InChI=1S/C37H50N6O10S/c1-9-21-18-37(21,33(48)42-54(50,51)24-11-12-24)41-29(44)26-17-23(53-30-25-13-10-22(52-8)16-20(25)14-15-38-30)19-43(26)31(45)27(35(2,3)4)39-34(49)40-28(32(46)47)36(5,6)7/h9-10,13-16,21,23-24,26-28H,1,11-12,17-19H2,2-8H3,(H,41,44)(H,42,48)(H,46,47)(H2,39,40,49)/t21-,23-,26+,27-,28-,37-/m1/s1
PDB

UniProtKB/TrEMBL

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PC sid
UniChem
Article
PubMed
n/an/a 0.0500n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of N-terminal poly-His tagged recombinant HCV genotype 1a NS3/4A protease expressed in Escherichia coli BL21(DE3) pLysS using HCV-FRET pep...


Bioorg Med Chem Lett 28: 1853-1859 (2018)


Article DOI: 10.1016/j.bmcl.2018.04.009
BindingDB Entry DOI: 10.7270/Q2NP272Z
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50461545
PNG
(CHEMBL4226876)
Show SMILES COc1ccc2c(O[C@@H]3C[C@H](N(C3)C(=O)[C@@H](NC(=O)N[C@H](C(=O)OC(C)(C)C)C(C)(C)C)C(C)(C)C)C(=O)N[C@@]3(C[C@H]3C=C)C(=O)NS(=O)(=O)C3CC3)nccc2c1
Show InChI InChI=1S/C41H58N6O10S/c1-12-24-21-41(24,36(51)46-58(53,54)27-14-15-27)45-32(48)29-20-26(56-33-28-16-13-25(55-11)19-23(28)17-18-42-33)22-47(29)34(49)30(38(2,3)4)43-37(52)44-31(39(5,6)7)35(50)57-40(8,9)10/h12-13,16-19,24,26-27,29-31H,1,14-15,20-22H2,2-11H3,(H,45,48)(H,46,51)(H2,43,44,52)/t24-,26-,29+,30-,31-,41-/m1/s1
PDB

UniProtKB/TrEMBL

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PC sid
UniChem
Article
PubMed
n/an/a 0.190n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of N-terminal poly-His tagged recombinant HCV genotype 1a NS3/4A protease expressed in Escherichia coli BL21(DE3) pLysS using HCV-FRET pep...


Bioorg Med Chem Lett 28: 1853-1859 (2018)


Article DOI: 10.1016/j.bmcl.2018.04.009
BindingDB Entry DOI: 10.7270/Q2NP272Z
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50495950
PNG
(DANOPREVIR | Danoprevir | R-05190591 | R05190591 |...)
Show SMILES CC(C)(C)OC(=O)N[C@H]1CCCCC\C=C/[C@@H]2C[C@]2(NC(=O)[C@@H]2C[C@H](CN2C1=O)OC(=O)N1Cc2cccc(F)c2C1)C(=O)NS(=O)(=O)C1CC1
Show InChI InChI=1S/C35H46FN5O9S/c1-34(2,3)50-32(45)37-27-13-8-6-4-5-7-11-22-17-35(22,31(44)39-51(47,48)24-14-15-24)38-29(42)28-16-23(19-41(28)30(27)43)49-33(46)40-18-21-10-9-12-26(36)25(21)20-40/h7,9-12,22-24,27-28H,4-6,8,13-20H2,1-3H3,(H,37,45)(H,38,42)(H,39,44)/b11-7-/t22-,23-,27+,28+,35-/m1/s1
PDB

UniProtKB/TrEMBL

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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.200n/an/an/an/an/an/a



Institute of Pharmaceutical Education and Research

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 Mutant Reverse transcriptase K103N


Eur J Med Chem 164: 576-601 (2019)


Article DOI: 10.1016/j.ejmech.2018.12.045
BindingDB Entry DOI: 10.7270/Q2RR224D
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50461549
PNG
(CHEMBL4225009)
Show SMILES COc1ccc2c(O[C@@H]3C[C@H](N(C3)C(=O)[C@@H](NC(=O)N[C@H](C(=O)NCc3ccccc3)C(C)(C)C)C(C)(C)C)C(=O)N[C@@]3(C[C@H]3C=C)C(=O)NS(=O)(=O)C3CC3)nccc2c1
Show InChI InChI=1S/C44H57N7O9S/c1-9-28-23-44(28,40(55)50-61(57,58)31-16-17-31)49-36(52)33-22-30(60-38-32-18-15-29(59-8)21-27(32)19-20-45-38)25-51(33)39(54)35(43(5,6)7)48-41(56)47-34(42(2,3)4)37(53)46-24-26-13-11-10-12-14-26/h9-15,18-21,28,30-31,33-35H,1,16-17,22-25H2,2-8H3,(H,46,53)(H,49,52)(H,50,55)(H2,47,48,56)/t28-,30-,33+,34-,35-,44-/m1/s1
PDB

UniProtKB/TrEMBL

GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.210n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of N-terminal poly-His tagged recombinant HCV genotype 1a NS3/4A protease expressed in Escherichia coli BL21(DE3) pLysS using HCV-FRET pep...


Bioorg Med Chem Lett 28: 1853-1859 (2018)


Article DOI: 10.1016/j.bmcl.2018.04.009
BindingDB Entry DOI: 10.7270/Q2NP272Z
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50461552
PNG
(CHEMBL4228791)
Show SMILES COc1ccc2c(O[C@@H]3C[C@H](N(C3)C(=O)[C@@H](NC(=O)N[C@H](C)C(C)(C)C)C(C)(C)C)C(=O)N[C@@]3(C[C@H]3C=C)C(=O)NS(=O)(=O)C3CC3)nccc2c1
Show InChI InChI=1S/C37H52N6O8S/c1-10-23-19-37(23,33(46)42-52(48,49)26-12-13-26)41-30(44)28-18-25(51-31-27-14-11-24(50-9)17-22(27)15-16-38-31)20-43(28)32(45)29(36(6,7)8)40-34(47)39-21(2)35(3,4)5/h10-11,14-17,21,23,25-26,28-29H,1,12-13,18-20H2,2-9H3,(H,41,44)(H,42,46)(H2,39,40,47)/t21-,23-,25-,28+,29-,37-/m1/s1
PDB

UniProtKB/TrEMBL

GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.220n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of N-terminal poly-His tagged recombinant HCV genotype 1a NS3/4A protease expressed in Escherichia coli BL21(DE3) pLysS using HCV-FRET pep...


Bioorg Med Chem Lett 28: 1853-1859 (2018)


Article DOI: 10.1016/j.bmcl.2018.04.009
BindingDB Entry DOI: 10.7270/Q2NP272Z
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50461537
PNG
(CHEMBL4228440)
Show SMILES COc1ccc2c(O[C@@H]3C[C@H](N(C3)C(=O)[C@@H](NC(=O)N[C@H](C(N)=O)C(C)(C)C)C(C)(C)C)C(=O)N[C@@]3(C[C@H]3C=C)C(=O)NS(=O)(=O)C3CC3)nccc2c1
Show InChI InChI=1S/C37H51N7O9S/c1-9-21-18-37(21,33(48)43-54(50,51)24-11-12-24)42-30(46)26-17-23(53-31-25-13-10-22(52-8)16-20(25)14-15-39-31)19-44(26)32(47)28(36(5,6)7)41-34(49)40-27(29(38)45)35(2,3)4/h9-10,13-16,21,23-24,26-28H,1,11-12,17-19H2,2-8H3,(H2,38,45)(H,42,46)(H,43,48)(H2,40,41,49)/t21-,23-,26+,27-,28-,37-/m1/s1
PDB

UniProtKB/TrEMBL

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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.240n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of N-terminal poly-His tagged recombinant HCV genotype 1a NS3/4A protease expressed in Escherichia coli BL21(DE3) pLysS using HCV-FRET pep...


Bioorg Med Chem Lett 28: 1853-1859 (2018)


Article DOI: 10.1016/j.bmcl.2018.04.009
BindingDB Entry DOI: 10.7270/Q2NP272Z
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50461556
PNG
(CHEMBL4225149)
Show SMILES COc1ccc2c(O[C@@H]3C[C@H](N(C3)C(=O)[C@@H](NC(=O)N[C@H](C(=O)N3CCN(CC3)c3ncccn3)C(C)(C)C)C(C)(C)C)C(=O)N[C@@]3(C[C@H]3C=C)C(=O)NS(=O)(=O)C3CC3)nccc2c1
Show InChI InChI=1S/C45H60N10O9S/c1-9-28-25-45(28,40(59)52-65(61,62)31-12-13-31)51-36(56)33-24-30(64-37-32-14-11-29(63-8)23-27(32)15-18-46-37)26-55(33)39(58)35(44(5,6)7)50-42(60)49-34(43(2,3)4)38(57)53-19-21-54(22-20-53)41-47-16-10-17-48-41/h9-11,14-18,23,28,30-31,33-35H,1,12-13,19-22,24-26H2,2-8H3,(H,51,56)(H,52,59)(H2,49,50,60)/t28-,30-,33+,34-,35-,45-/m1/s1
PDB

UniProtKB/TrEMBL

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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.270n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of N-terminal poly-His tagged recombinant HCV genotype 1a NS3/4A protease expressed in Escherichia coli BL21(DE3) pLysS using HCV-FRET pep...


Bioorg Med Chem Lett 28: 1853-1859 (2018)


Article DOI: 10.1016/j.bmcl.2018.04.009
BindingDB Entry DOI: 10.7270/Q2NP272Z
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50461547
PNG
(CHEMBL4225051)
Show SMILES COC[C@@H](NC(=O)N[C@H](C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1)Oc1nccc2cc(OC)ccc12)C(C)(C)C)C(C)(C)C
Show InChI InChI=1S/C38H54N6O9S/c1-10-23-19-38(23,34(47)43-54(49,50)26-12-13-26)42-31(45)28-18-25(53-32-27-14-11-24(52-9)17-22(27)15-16-39-32)20-44(28)33(46)30(37(5,6)7)41-35(48)40-29(21-51-8)36(2,3)4/h10-11,14-17,23,25-26,28-30H,1,12-13,18-21H2,2-9H3,(H,42,45)(H,43,47)(H2,40,41,48)/t23-,25-,28+,29-,30-,38-/m1/s1
PDB

UniProtKB/TrEMBL

GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.300n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of N-terminal poly-His tagged recombinant HCV genotype 1a NS3/4A protease expressed in Escherichia coli BL21(DE3) pLysS using HCV-FRET pep...


Bioorg Med Chem Lett 28: 1853-1859 (2018)


Article DOI: 10.1016/j.bmcl.2018.04.009
BindingDB Entry DOI: 10.7270/Q2NP272Z
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50461555
PNG
(CHEMBL4225768)
Show SMILES COC(=O)[C@@H](NC(=O)N[C@H](C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1)Oc1nccc2cc(OC)ccc12)C(C)(C)C)C(C)(C)C
Show InChI InChI=1S/C38H52N6O10S/c1-10-22-19-38(22,34(48)43-55(50,51)25-12-13-25)42-30(45)27-18-24(54-31-26-14-11-23(52-8)17-21(26)15-16-39-31)20-44(27)32(46)28(36(2,3)4)40-35(49)41-29(33(47)53-9)37(5,6)7/h10-11,14-17,22,24-25,27-29H,1,12-13,18-20H2,2-9H3,(H,42,45)(H,43,48)(H2,40,41,49)/t22-,24-,27+,28-,29-,38-/m1/s1
PDB

UniProtKB/TrEMBL

GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.340n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of N-terminal poly-His tagged recombinant HCV genotype 1a NS3/4A protease expressed in Escherichia coli BL21(DE3) pLysS using HCV-FRET pep...


Bioorg Med Chem Lett 28: 1853-1859 (2018)


Article DOI: 10.1016/j.bmcl.2018.04.009
BindingDB Entry DOI: 10.7270/Q2NP272Z
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50461554
PNG
(CHEMBL4225514)
Show SMILES CC[C@H](C)[C@@H](COC)NC(=O)N[C@H](C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1)Oc1nccc2cc(OC)ccc12)C(C)(C)C
Show InChI InChI=1S/C38H54N6O9S/c1-9-22(3)29(21-51-7)40-36(48)41-31(37(4,5)6)34(46)44-20-26(53-33-28-14-11-25(52-8)17-23(28)15-16-39-33)18-30(44)32(45)42-38(19-24(38)10-2)35(47)43-54(49,50)27-12-13-27/h10-11,14-17,22,24,26-27,29-31H,2,9,12-13,18-21H2,1,3-8H3,(H,42,45)(H,43,47)(H2,40,41,48)/t22-,24+,26+,29+,30-,31+,38+/m0/s1
PDB

UniProtKB/TrEMBL

GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.400n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of N-terminal poly-His tagged recombinant HCV genotype 1a NS3/4A protease expressed in Escherichia coli BL21(DE3) pLysS using HCV-FRET pep...


Bioorg Med Chem Lett 28: 1853-1859 (2018)


Article DOI: 10.1016/j.bmcl.2018.04.009
BindingDB Entry DOI: 10.7270/Q2NP272Z
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50461539
PNG
(CHEMBL4229110)
Show SMILES COC[C@@H](NC(=O)N[C@H](C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1)Oc1nccc2cc(OC)ccc12)C(C)(C)C)C(C)C
Show InChI InChI=1S/C37H52N6O9S/c1-9-23-18-37(23,34(46)42-53(48,49)26-11-12-26)41-31(44)29-17-25(52-32-27-13-10-24(51-8)16-22(27)14-15-38-32)19-43(29)33(45)30(36(4,5)6)40-35(47)39-28(20-50-7)21(2)3/h9-10,13-16,21,23,25-26,28-30H,1,11-12,17-20H2,2-8H3,(H,41,44)(H,42,46)(H2,39,40,47)/t23-,25-,28-,29+,30-,37-/m1/s1
PDB

UniProtKB/TrEMBL

GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.440n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of N-terminal poly-His tagged recombinant HCV genotype 1a NS3/4A protease expressed in Escherichia coli BL21(DE3) pLysS using HCV-FRET pep...


Bioorg Med Chem Lett 28: 1853-1859 (2018)


Article DOI: 10.1016/j.bmcl.2018.04.009
BindingDB Entry DOI: 10.7270/Q2NP272Z
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50461551
PNG
(CHEMBL4229052)
Show SMILES COC(=O)[C@@H](NC(=O)N[C@H](C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1)Oc1nccc2cc(OC)ccc12)C(C)(C)C)C(C)C
Show InChI InChI=1S/C37H50N6O10S/c1-9-22-18-37(22,34(47)42-54(49,50)25-11-12-25)41-30(44)27-17-24(53-31-26-13-10-23(51-7)16-21(26)14-15-38-31)19-43(27)32(45)29(36(4,5)6)40-35(48)39-28(20(2)3)33(46)52-8/h9-10,13-16,20,22,24-25,27-29H,1,11-12,17-19H2,2-8H3,(H,41,44)(H,42,47)(H2,39,40,48)/t22-,24-,27+,28+,29-,37-/m1/s1
PDB

UniProtKB/TrEMBL

GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.460n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of N-terminal poly-His tagged recombinant HCV genotype 1a NS3/4A protease expressed in Escherichia coli BL21(DE3) pLysS using HCV-FRET pep...


Bioorg Med Chem Lett 28: 1853-1859 (2018)


Article DOI: 10.1016/j.bmcl.2018.04.009
BindingDB Entry DOI: 10.7270/Q2NP272Z
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50461542
PNG
(CHEMBL4224705)
Show SMILES COc1ccc2c(O[C@@H]3C[C@H](N(C3)C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C)C(=O)N[C@@]3(C[C@H]3C=C)C(=O)NS(=O)(=O)C3CC3)nccc2c1
Show InChI InChI=1S/C35H48N6O8S/c1-9-21-18-35(21,31(44)40-50(46,47)24-11-12-24)38-28(42)26-17-23(49-29-25-13-10-22(48-8)16-20(25)14-15-36-29)19-41(26)30(43)27(33(2,3)4)37-32(45)39-34(5,6)7/h9-10,13-16,21,23-24,26-27H,1,11-12,17-19H2,2-8H3,(H,38,42)(H,40,44)(H2,37,39,45)/t21-,23-,26+,27-,35-/m1/s1
PDB

UniProtKB/TrEMBL

GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.700n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of N-terminal poly-His tagged recombinant HCV genotype 1a NS3/4A protease expressed in Escherichia coli BL21(DE3) pLysS using HCV-FRET pep...


Bioorg Med Chem Lett 28: 1853-1859 (2018)


Article DOI: 10.1016/j.bmcl.2018.04.009
BindingDB Entry DOI: 10.7270/Q2NP272Z
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50461541
PNG
(CHEMBL4225301)
Show SMILES COc1ccc2c(O[C@@H]3C[C@H](N(C3)C(=O)[C@@H](NC(=O)N[C@@H](C)C(C)(C)C)C(C)(C)C)C(=O)N[C@@]3(C[C@H]3C=C)C(=O)NS(=O)(=O)C3CC3)nccc2c1
Show InChI InChI=1S/C37H52N6O8S/c1-10-23-19-37(23,33(46)42-52(48,49)26-12-13-26)41-30(44)28-18-25(51-31-27-14-11-24(50-9)17-22(27)15-16-38-31)20-43(28)32(45)29(36(6,7)8)40-34(47)39-21(2)35(3,4)5/h10-11,14-17,21,23,25-26,28-29H,1,12-13,18-20H2,2-9H3,(H,41,44)(H,42,46)(H2,39,40,47)/t21-,23+,25+,28-,29+,37+/m0/s1
PDB

UniProtKB/TrEMBL

GoogleScholar
PC cid
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Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of N-terminal poly-His tagged recombinant HCV genotype 1a NS3/4A protease expressed in Escherichia coli BL21(DE3) pLysS using HCV-FRET pep...


Bioorg Med Chem Lett 28: 1853-1859 (2018)


Article DOI: 10.1016/j.bmcl.2018.04.009
BindingDB Entry DOI: 10.7270/Q2NP272Z
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50461564
PNG
(CHEMBL4228533)
Show SMILES COc1ccc2c(O[C@@H]3C[C@H](N(C3)C(=O)[C@@H](NC(=O)N[C@@H]3C(=O)OCC3(C)C)C(C)(C)C)C(=O)N[C@@]3(C[C@H]3C=C)C(=O)NS(=O)(=O)C3CC3)nccc2c1
Show InChI InChI=1S/C37H48N6O10S/c1-8-21-17-37(21,33(47)42-54(49,50)24-10-11-24)41-29(44)26-16-23(53-30-25-12-9-22(51-7)15-20(25)13-14-38-30)18-43(26)31(45)27(35(2,3)4)39-34(48)40-28-32(46)52-19-36(28,5)6/h8-9,12-15,21,23-24,26-28H,1,10-11,16-19H2,2-7H3,(H,41,44)(H,42,47)(H2,39,40,48)/t21-,23-,26+,27-,28-,37-/m1/s1
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Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of N-terminal poly-His tagged recombinant HCV genotype 1a NS3/4A protease expressed in Escherichia coli BL21(DE3) pLysS using HCV-FRET pep...


Bioorg Med Chem Lett 28: 1853-1859 (2018)


Article DOI: 10.1016/j.bmcl.2018.04.009
BindingDB Entry DOI: 10.7270/Q2NP272Z
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50287594
PNG
(ASUNAPREVIR | Asunaprevir | BMS 650032 | BMS-65003...)
Show SMILES COc1cnc(O[C@@H]2C[C@H](N(C2)C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)N[C@@]2(C[C@H]2C=C)C(=O)NS(=O)(=O)C2CC2)c2cc(Cl)ccc12
Show InChI InChI=1S/C35H46ClN5O9S/c1-9-19-16-35(19,31(44)40-51(46,47)22-11-12-22)39-28(42)25-15-21(49-29-24-14-20(36)10-13-23(24)26(48-8)17-37-29)18-41(25)30(43)27(33(2,3)4)38-32(45)50-34(5,6)7/h9-10,13-14,17,19,21-22,25,27H,1,11-12,15-16,18H2,2-8H3,(H,38,45)(H,39,42)(H,40,44)/t19-,21-,25+,27-,35-/m1/s1
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Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length HCV genotype 1a NS3/4A protease (1027 to 1711 residues) expressed in Escherichia coli strain BL21 (DE3) using R...


ACS Med Chem Lett 9: 143-148 (2018)


Article DOI: 10.1021/acsmedchemlett.7b00503
BindingDB Entry DOI: 10.7270/Q2668GR7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50287622
PNG
(CHEMBL4160876)
Show SMILES COc1cnc(O[C@@H]2C[C@H](N(C2)C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)N[C@@]2(C[C@H]2C(F)F)C(=O)NS(=O)(=O)C2CC2)c2cc(Cl)ccc12
Show InChI InChI=1S/C34H44ClF2N5O9S/c1-32(2,3)25(39-31(46)51-33(4,5)6)29(44)42-16-18(50-28-21-12-17(35)8-11-20(21)24(49-7)15-38-28)13-23(42)27(43)40-34(14-22(34)26(36)37)30(45)41-52(47,48)19-9-10-19/h8,11-12,15,18-19,22-23,25-26H,9-10,13-14,16H2,1-7H3,(H,39,46)(H,40,43)(H,41,45)/t18-,22+,23+,25-,34-/m1/s1
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Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length HCV genotype 1a NS3/4A protease (1027 to 1711 residues) expressed in Escherichia coli strain BL21 (DE3) using R...


ACS Med Chem Lett 9: 143-148 (2018)


Article DOI: 10.1021/acsmedchemlett.7b00503
BindingDB Entry DOI: 10.7270/Q2668GR7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50287594
PNG
(ASUNAPREVIR | Asunaprevir | BMS 650032 | BMS-65003...)
Show SMILES COc1cnc(O[C@@H]2C[C@H](N(C2)C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)N[C@@]2(C[C@H]2C=C)C(=O)NS(=O)(=O)C2CC2)c2cc(Cl)ccc12
Show InChI InChI=1S/C35H46ClN5O9S/c1-9-19-16-35(19,31(44)40-51(46,47)22-11-12-22)39-28(42)25-15-21(49-29-24-14-20(36)10-13-23(24)26(48-8)17-37-29)18-41(25)30(43)27(33(2,3)4)38-32(45)50-34(5,6)7/h9-10,13-14,17,19,21-22,25,27H,1,11-12,15-16,18H2,2-8H3,(H,38,45)(H,39,42)(H,40,44)/t19-,21-,25+,27-,35-/m1/s1
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Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of N-terminal poly-His tagged recombinant HCV genotype 1a NS3/4A protease expressed in Escherichia coli BL21(DE3) pLysS using HCV-FRET pep...


Bioorg Med Chem Lett 28: 1853-1859 (2018)


Article DOI: 10.1016/j.bmcl.2018.04.009
BindingDB Entry DOI: 10.7270/Q2NP272Z
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50461562
PNG
(CHEMBL4227396)
Show SMILES COC[C@H](CC(C)C)NC(=O)N[C@H](C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1)Oc1nccc2cc(OC)ccc12)C(C)(C)C
Show InChI InChI=1S/C38H54N6O9S/c1-9-24-19-38(24,35(47)43-54(49,50)28-11-12-28)42-32(45)30-18-27(53-33-29-13-10-26(52-8)17-23(29)14-15-39-33)20-44(30)34(46)31(37(4,5)6)41-36(48)40-25(21-51-7)16-22(2)3/h9-10,13-15,17,22,24-25,27-28,30-31H,1,11-12,16,18-21H2,2-8H3,(H,42,45)(H,43,47)(H2,40,41,48)/t24-,25+,27-,30+,31-,38-/m1/s1
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Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of N-terminal poly-His tagged recombinant HCV genotype 1a NS3/4A protease expressed in Escherichia coli BL21(DE3) pLysS using HCV-FRET pep...


Bioorg Med Chem Lett 28: 1853-1859 (2018)


Article DOI: 10.1016/j.bmcl.2018.04.009
BindingDB Entry DOI: 10.7270/Q2NP272Z
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50461565
PNG
(CHEMBL4228402)
Show SMILES COC(=O)[C@H](C(C)C)N(C)C(=O)N[C@H](C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1)Oc1nccc2cc(OC)ccc12)C(C)(C)C
Show InChI InChI=1S/C38H52N6O10S/c1-10-23-19-38(23,35(48)42-55(50,51)26-12-13-26)41-31(45)28-18-25(54-32-27-14-11-24(52-8)17-22(27)15-16-39-32)20-44(28)33(46)30(37(4,5)6)40-36(49)43(7)29(21(2)3)34(47)53-9/h10-11,14-17,21,23,25-26,28-30H,1,12-13,18-20H2,2-9H3,(H,40,49)(H,41,45)(H,42,48)/t23-,25-,28+,29+,30-,38-/m1/s1
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Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of N-terminal poly-His tagged recombinant HCV genotype 1a NS3/4A protease expressed in Escherichia coli BL21(DE3) pLysS using HCV-FRET pep...


Bioorg Med Chem Lett 28: 1853-1859 (2018)


Article DOI: 10.1016/j.bmcl.2018.04.009
BindingDB Entry DOI: 10.7270/Q2NP272Z
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50485492
PNG
(GRAZOPREVIR | Grazoprevir | Grazoprevir monohydrat...)
Show SMILES COc1ccc2nc3CCCCC[C@@H]4C[C@H]4OC(=O)N[C@H](C(=O)N4C[C@@H](C[C@H]4C(=O)N[C@@]4(C[C@H]4C=C)C(=O)NS(=O)(=O)C4CC4)Oc3nc2c1)C(C)(C)C
Show InChI InChI=1S/C38H50N6O9S/c1-6-22-19-38(22,35(47)43-54(49,50)25-13-14-25)42-32(45)29-18-24-20-44(29)34(46)31(37(2,3)4)41-36(48)53-30-16-21(30)10-8-7-9-11-27-33(52-24)40-28-17-23(51-5)12-15-26(28)39-27/h6,12,15,17,21-22,24-25,29-31H,1,7-11,13-14,16,18-20H2,2-5H3,(H,41,48)(H,42,45)(H,43,47)/t21-,22-,24-,29+,30-,31-,38-/m1/s1
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Institute of Pharmaceutical Education and Research

Curated by ChEMBL


Assay Description
Inhibition of Epidermal growth factor receptor autophosphorylation in A431 human epidermoid carcinoma cells


Eur J Med Chem 164: 576-601 (2019)


Article DOI: 10.1016/j.ejmech.2018.12.045
BindingDB Entry DOI: 10.7270/Q2RR224D
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50122900
PNG
((5R,8S,11S,14S,17S,20S)-20-acetamido-14-benzhydryl...)
Show SMILES CC(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CS)C(=O)NCCc1ccccc1Cl
Show InChI InChI=1S/C51H64ClN7O13S/c1-30(60)54-39(28-43(65)66)50(71)55-37(22-24-42(63)64)48(69)59-45(44(33-16-7-3-8-17-33)34-18-9-4-10-19-34)51(72)56-36(21-23-41(61)62)47(68)57-38(27-31-13-5-2-6-14-31)49(70)58-40(29-73)46(67)53-26-25-32-15-11-12-20-35(32)52/h3-4,7-12,15-20,31,36-40,44-45,73H,2,5-6,13-14,21-29H2,1H3,(H,53,67)(H,54,60)(H,55,71)(H,56,72)(H,57,68)(H,58,70)(H,59,69)(H,61,62)(H,63,64)(H,65,66)/t36-,37-,38-,39-,40-,45-/m0/s1
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MRL Rome

Curated by ChEMBL


Assay Description
Inhibitory activity against Hepatitis C NS3/NS4A protease


J Med Chem 46: 345-8 (2003)


Article DOI: 10.1021/jm025594q
BindingDB Entry DOI: 10.7270/Q2CF9PF1
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50110122
PNG
((S)-4-((S)-2-Acetylamino-3-carboxy-propionylamino)...)
Show SMILES CC(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(F)F)C(=O)C(=O)NCc1ccccc1
Show InChI InChI=1S/C52H63F2N7O14/c1-30(62)56-39(28-43(67)68)50(73)57-36(23-25-42(65)66)48(71)61-45(44(33-18-10-4-11-19-33)34-20-12-5-13-21-34)51(74)58-35(22-24-41(63)64)47(70)60-38(26-31-14-6-2-7-15-31)49(72)59-37(27-40(53)54)46(69)52(75)55-29-32-16-8-3-9-17-32/h3-5,8-13,16-21,31,35-40,44-45H,2,6-7,14-15,22-29H2,1H3,(H,55,75)(H,56,62)(H,57,73)(H,58,74)(H,59,72)(H,60,70)(H,61,71)(H,63,64)(H,65,66)(H,67,68)/t35-,36-,37-,38-,39-,45-/m0/s1
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MRL Rome

Curated by ChEMBL


Assay Description
Inhibitory activity against Hepatitis C NS3/NS4A protease


J Med Chem 46: 345-8 (2003)


Article DOI: 10.1021/jm025594q
BindingDB Entry DOI: 10.7270/Q2CF9PF1
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50125474
PNG
((6S,8R)-1-Chloro-8-(3-naphthalen-1-yl-propyl)-4-ox...)
Show SMILES CC1(C)C2CC1[C@@]1(C)OB(OC1C2)[C@H](CC=C)NC(=O)[C@@H]1C[C@@H](CCCc2cccc3ccccc23)c2c(Cl)nc(NCc3cccc(c3)C(F)(F)F)c(=O)n12
Show InChI InChI=1S/C43H47BClF3N4O4/c1-5-11-35(44-55-34-23-30-22-33(41(30,2)3)42(34,4)56-44)50-39(53)32-21-28(17-10-16-27-15-9-14-26-13-6-7-19-31(26)27)36-37(45)51-38(40(54)52(32)36)49-24-25-12-8-18-29(20-25)43(46,47)48/h5-9,12-15,18-20,28,30,32-35H,1,10-11,16-17,21-24H2,2-4H3,(H,49,51)(H,50,53)/t28-,30?,32+,33?,34?,35+,42-/m1/s1
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Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibitory concentration against HCV NS3 protease.


Bioorg Med Chem Lett 13: 1157-60 (2003)


Article DOI: 10.1016/s0960-894x(03)00032-5
BindingDB Entry DOI: 10.7270/Q20R9NSS
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50461550
PNG
(CHEMBL2403888)
Show SMILES COc1ccc2c(O[C@@H]3C[C@H](N(C3)C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)N[C@@]3(C[C@H]3C=C)C(=O)NS(=O)(=O)C3CC3)nccc2c1
Show InChI InChI=1S/C35H47N5O9S/c1-9-21-18-35(21,31(43)39-50(45,46)24-11-12-24)38-28(41)26-17-23(48-29-25-13-10-22(47-8)16-20(25)14-15-36-29)19-40(26)30(42)27(33(2,3)4)37-32(44)49-34(5,6)7/h9-10,13-16,21,23-24,26-27H,1,11-12,17-19H2,2-8H3,(H,37,44)(H,38,41)(H,39,43)/t21-,23-,26+,27-,35-/m1/s1
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Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of N-terminal poly-His tagged recombinant HCV genotype 1a NS3/4A protease expressed in Escherichia coli BL21(DE3) pLysS using HCV-FRET pep...


Bioorg Med Chem Lett 28: 1853-1859 (2018)


Article DOI: 10.1016/j.bmcl.2018.04.009
BindingDB Entry DOI: 10.7270/Q2NP272Z
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50461553
PNG
(CHEMBL4228282)
Show SMILES CC[C@@H](COC)NC(=O)N[C@H](C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1)Oc1nccc2cc(OC)ccc12)C(C)(C)C
Show InChI InChI=1S/C36H50N6O9S/c1-8-22-18-36(22,33(45)41-52(47,48)26-11-12-26)40-30(43)28-17-25(51-31-27-13-10-24(50-7)16-21(27)14-15-37-31)19-42(28)32(44)29(35(3,4)5)39-34(46)38-23(9-2)20-49-6/h8,10,13-16,22-23,25-26,28-29H,1,9,11-12,17-20H2,2-7H3,(H,40,43)(H,41,45)(H2,38,39,46)/t22-,23+,25-,28+,29-,36-/m1/s1
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Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of N-terminal poly-His tagged recombinant HCV genotype 1a NS3/4A protease expressed in Escherichia coli BL21(DE3) pLysS using HCV-FRET pep...


Bioorg Med Chem Lett 28: 1853-1859 (2018)


Article DOI: 10.1016/j.bmcl.2018.04.009
BindingDB Entry DOI: 10.7270/Q2NP272Z
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50461543
PNG
(CHEMBL4229158)
Show SMILES COc1ccc2c(O[C@@H]3C[C@H](N(C3)C(=O)[C@@H](NC(=O)N(C)C(C)(C)C)C(C)(C)C)C(=O)N[C@@]3(C[C@H]3C=C)C(=O)NS(=O)(=O)C3CC3)cc(nc2c1)-c1ccccc1
Show InChI InChI=1S/C42H54N6O8S/c1-10-26-23-42(26,38(51)46-57(53,54)29-17-18-29)45-36(49)33-21-28(24-48(33)37(50)35(40(2,3)4)44-39(52)47(8)41(5,6)7)56-34-22-31(25-14-12-11-13-15-25)43-32-20-27(55-9)16-19-30(32)34/h10-16,19-20,22,26,28-29,33,35H,1,17-18,21,23-24H2,2-9H3,(H,44,52)(H,45,49)(H,46,51)/t26-,28-,33+,35-,42-/m1/s1
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Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of N-terminal poly-His tagged recombinant HCV genotype 1a NS3/4A protease expressed in Escherichia coli BL21(DE3) pLysS using HCV-FRET pep...


Bioorg Med Chem Lett 28: 1853-1859 (2018)


Article DOI: 10.1016/j.bmcl.2018.04.009
BindingDB Entry DOI: 10.7270/Q2NP272Z
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50461538
PNG
(CHEMBL4227401)
Show SMILES COC[C@H](C)NC(=O)N[C@H](C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1)Oc1nccc2cc(OC)ccc12)C(C)(C)C
Show InChI InChI=1S/C35H48N6O9S/c1-8-22-17-35(22,32(44)40-51(46,47)25-10-11-25)39-29(42)27-16-24(50-30-26-12-9-23(49-7)15-21(26)13-14-36-30)18-41(27)31(43)28(34(3,4)5)38-33(45)37-20(2)19-48-6/h8-9,12-15,20,22,24-25,27-28H,1,10-11,16-19H2,2-7H3,(H,39,42)(H,40,44)(H2,37,38,45)/t20-,22+,24+,27-,28+,35+/m0/s1
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n/an/a 2.5n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of N-terminal poly-His tagged recombinant HCV genotype 1a NS3/4A protease expressed in Escherichia coli BL21(DE3) pLysS using HCV-FRET pep...


Bioorg Med Chem Lett 28: 1853-1859 (2018)


Article DOI: 10.1016/j.bmcl.2018.04.009
BindingDB Entry DOI: 10.7270/Q2NP272Z
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50461535
PNG
(CHEMBL4226548)
Show SMILES COC[C@@H](NC(=O)N[C@H](C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1)Oc1nccc2cc(OC)ccc12)C(C)(C)C)c1ccccc1
Show InChI InChI=1S/C40H50N6O9S/c1-7-26-21-40(26,37(49)45-56(51,52)29-14-15-29)44-34(47)32-20-28(55-35-30-16-13-27(54-6)19-25(30)17-18-41-35)22-46(32)36(48)33(39(2,3)4)43-38(50)42-31(23-53-5)24-11-9-8-10-12-24/h7-13,16-19,26,28-29,31-33H,1,14-15,20-23H2,2-6H3,(H,44,47)(H,45,49)(H2,42,43,50)/t26-,28-,31-,32+,33-,40-/m1/s1
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Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of N-terminal poly-His tagged recombinant HCV genotype 1a NS3/4A protease expressed in Escherichia coli BL21(DE3) pLysS using HCV-FRET pep...


Bioorg Med Chem Lett 28: 1853-1859 (2018)


Article DOI: 10.1016/j.bmcl.2018.04.009
BindingDB Entry DOI: 10.7270/Q2NP272Z
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50461546
PNG
(CHEMBL4225716)
Show SMILES CC[C@H](C)[C@H](N(C)C(=O)NC(C)(C)C)C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1)Oc1cc(nc2cc(OC)ccc12)-c1ccccc1
Show InChI InChI=1S/C42H54N6O8S/c1-9-25(3)36(47(7)40(52)45-41(4,5)6)38(50)48-24-29(21-34(48)37(49)44-42(23-27(42)10-2)39(51)46-57(53,54)30-17-18-30)56-35-22-32(26-14-12-11-13-15-26)43-33-20-28(55-8)16-19-31(33)35/h10-16,19-20,22,25,27,29-30,34,36H,2,9,17-18,21,23-24H2,1,3-8H3,(H,44,49)(H,45,52)(H,46,51)/t25-,27+,29+,34-,36-,42+/m0/s1
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Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of N-terminal poly-His tagged recombinant HCV genotype 1a NS3/4A protease expressed in Escherichia coli BL21(DE3) pLysS using HCV-FRET pep...


Bioorg Med Chem Lett 28: 1853-1859 (2018)


Article DOI: 10.1016/j.bmcl.2018.04.009
BindingDB Entry DOI: 10.7270/Q2NP272Z
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50537589
PNG
(CHEMBL4287268)
Show SMILES COc1ccc2c(O[C@@H]3C[C@@H]4[C@@H](C3)C(=O)N(C)CCCC\C=C\[C@@H]3C[C@]3(NC4=O)C(=O)NS(=O)(=O)C3CC3)cc(nc2c1C)-c1nc(cs1)C(C)C
Show InChI InChI=1S/C38H47N5O7S2/c1-21(2)30-20-51-35(40-30)29-18-32(26-13-14-31(49-5)22(3)33(26)39-29)50-24-16-27-28(17-24)36(45)43(4)15-9-7-6-8-10-23-19-38(23,41-34(27)44)37(46)42-52(47,48)25-11-12-25/h8,10,13-14,18,20-21,23-25,27-28H,6-7,9,11-12,15-17,19H2,1-5H3,(H,41,44)(H,42,46)/b10-8+/t23-,24-,27-,28-,38-/m1/s1
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n/an/a 3n/an/an/an/an/an/a



Institute of Pharmaceutical Education and Research

Curated by ChEMBL


Assay Description
Inhibitory activity against HIV-1 Y188L reverse transcriptase.


Eur J Med Chem 164: 576-601 (2019)


Article DOI: 10.1016/j.ejmech.2018.12.045
BindingDB Entry DOI: 10.7270/Q2RR224D
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50461558
PNG
(CHEMBL4227183)
Show SMILES COc1ccc2c(O[C@@H]3C[C@H](N(C3)C(=O)[C@@H](NC(=O)NC3CCCC3)C(C)(C)C)C(=O)N[C@@]3(C[C@H]3C=C)C(=O)NS(=O)(=O)C3CC3)cc(nc2c1)-c1ccccc1
Show InChI InChI=1S/C42H52N6O8S/c1-6-26-23-42(26,39(51)47-57(53,54)30-17-18-30)46-37(49)34-21-29(24-48(34)38(50)36(41(2,3)4)45-40(52)43-27-14-10-11-15-27)56-35-22-32(25-12-8-7-9-13-25)44-33-20-28(55-5)16-19-31(33)35/h6-9,12-13,16,19-20,22,26-27,29-30,34,36H,1,10-11,14-15,17-18,21,23-24H2,2-5H3,(H,46,49)(H,47,51)(H2,43,45,52)/t26-,29-,34+,36-,42-/m1/s1
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n/an/a 3.20n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of N-terminal poly-His tagged recombinant HCV genotype 2b NS3/4A protease expressed in Escherichia coli BL21(DE3) pLysS using HCV-FRET pep...


Bioorg Med Chem Lett 28: 1853-1859 (2018)


Article DOI: 10.1016/j.bmcl.2018.04.009
BindingDB Entry DOI: 10.7270/Q2NP272Z
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50461536
PNG
(CHEMBL4225561)
Show SMILES COC(=O)[C@H](NC(=O)N[C@H](C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1)Oc1nccc2cc(OC)ccc12)C(C)(C)C)C(C)C
Show InChI InChI=1S/C37H50N6O10S/c1-9-22-18-37(22,34(47)42-54(49,50)25-11-12-25)41-30(44)27-17-24(53-31-26-13-10-23(51-7)16-21(26)14-15-38-31)19-43(27)32(45)29(36(4,5)6)40-35(48)39-28(20(2)3)33(46)52-8/h9-10,13-16,20,22,24-25,27-29H,1,11-12,17-19H2,2-8H3,(H,41,44)(H,42,47)(H2,39,40,48)/t22-,24-,27+,28-,29-,37-/m1/s1
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Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of N-terminal poly-His tagged recombinant HCV genotype 1a NS3/4A protease expressed in Escherichia coli BL21(DE3) pLysS using HCV-FRET pep...


Bioorg Med Chem Lett 28: 1853-1859 (2018)


Article DOI: 10.1016/j.bmcl.2018.04.009
BindingDB Entry DOI: 10.7270/Q2NP272Z
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50158841
PNG
(4-Hydroxy-4H,6H-furo[3,2-c]pyran-2-one | 4-hydroxy...)
Show SMILES OC1OCC=C2OC(=O)C=C12
Show InChI InChI=1S/C7H6O4/c8-6-3-4-5(11-6)1-2-10-7(4)9/h1,3,7,9H,2H2
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n/an/a 3.80n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
In vitro antiviral activity against hepatitis C virus (HCV) NS3 protease using scintillation proximity assay


Bioorg Med Chem Lett 9: 1949-52 (1999)


Article DOI: 10.1016/s0960-894x(99)00321-2
BindingDB Entry DOI: 10.7270/Q2154K6W
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50122902
PNG
(4-(2-Acetylamino-3-carboxy-propionylamino)-4-(1-{1...)
Show SMILES CC(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(F)F)C(=O)NCCc1ccccc1
Show InChI InChI=1S/C52H65F2N7O13/c1-31(62)56-40(30-44(67)68)51(73)57-37(23-25-43(65)66)49(71)61-46(45(34-18-10-4-11-19-34)35-20-12-5-13-21-35)52(74)58-36(22-24-42(63)64)48(70)59-38(28-33-16-8-3-9-17-33)50(72)60-39(29-41(53)54)47(69)55-27-26-32-14-6-2-7-15-32/h2,4-7,10-15,18-21,33,36-41,45-46H,3,8-9,16-17,22-30H2,1H3,(H,55,69)(H,56,62)(H,57,73)(H,58,74)(H,59,70)(H,60,72)(H,61,71)(H,63,64)(H,65,66)(H,67,68)/t36-,37-,38-,39-,40-,46-/m0/s1
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n/an/a 4n/an/an/an/an/an/a



MRL Rome

Curated by ChEMBL


Assay Description
Inhibitory activity against Hepatitis C NS3/NS4A protease


J Med Chem 46: 345-8 (2003)


Article DOI: 10.1021/jm025594q
BindingDB Entry DOI: 10.7270/Q2CF9PF1
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50096734
PNG
((S)-4-[(S)-3-Carboxy-2-(3-carboxy-propionylamino)-...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)CCC(O)=O)C(C)(C)C)C(=O)N[C@H](CC(F)(F)F)C(=O)C(=O)NCc1ccc(O)cc1
Show InChI InChI=1S/C47H62F3N7O15/c1-24(2)19-30(41(68)56-33(22-47(48,49)50)38(66)44(71)51-23-26-11-13-28(58)14-12-26)55-45(72)39(46(4,5)6)57-43(70)31(20-27-10-8-7-9-25(27)3)54-40(67)29(15-17-35(60)61)53-42(69)32(21-37(64)65)52-34(59)16-18-36(62)63/h7-14,24,29-33,39,58H,15-23H2,1-6H3,(H,51,71)(H,52,59)(H,53,69)(H,54,67)(H,55,72)(H,56,68)(H,57,70)(H,60,61)(H,62,63)(H,64,65)/t29-,30-,31-,32-,33+,39+/m0/s1
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Roche Discover Welwyn

Curated by ChEMBL


Assay Description
Inhibitory activity against non-nucleoside reverse transcriptase inhibitors (NNRTI) -resistant HIV-1 strain A17 with a Y181C mutation in RT (reverse ...


Bioorg Med Chem Lett 11: 355-7 (2001)


Article DOI: 10.1016/s0960-894x(00)00654-5
BindingDB Entry DOI: 10.7270/Q2WQ0322
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50096726
PNG
(4-[3-Carboxy-2-(3-carboxy-propionylamino)-propiony...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)CCC(O)=O)C(C)(C)C)C(=O)N[C@H](CC(F)(F)F)C(=O)C(=O)N[C@@H](C)c1ccc2ccccc2c1
Show InChI InChI=1S/C52H66F3N7O14/c1-27(2)22-35(46(72)61-38(26-52(53,54)55)43(70)49(75)56-29(4)32-17-16-30-13-10-11-15-33(30)23-32)60-50(76)44(51(5,6)7)62-48(74)36(24-31-14-9-8-12-28(31)3)59-45(71)34(18-20-40(64)65)58-47(73)37(25-42(68)69)57-39(63)19-21-41(66)67/h8-17,23,27,29,34-38,44H,18-22,24-26H2,1-7H3,(H,56,75)(H,57,63)(H,58,73)(H,59,71)(H,60,76)(H,61,72)(H,62,74)(H,64,65)(H,66,67)(H,68,69)/t29-,34-,35-,36-,37-,38+,44+/m0/s1
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n/an/a 4n/an/an/an/an/an/a



Roche Discover Welwyn

Curated by ChEMBL


Assay Description
Binding affinity towards 5-hydroxytryptamine 3 receptor


Bioorg Med Chem Lett 11: 355-7 (2001)


Article DOI: 10.1016/s0960-894x(00)00654-5
BindingDB Entry DOI: 10.7270/Q2WQ0322
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50096730
PNG
(4-[3-Carboxy-2-(3-carboxy-propionylamino)-propiony...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)CCC(O)=O)C(C)(C)C)C(=O)N[C@H](CC(F)(F)F)C(=O)C(=O)N[C@@H](C)c1ccccc1
Show InChI InChI=1S/C48H64F3N7O14/c1-25(2)21-31(42(68)57-34(24-48(49,50)51)39(66)45(71)52-27(4)28-14-9-8-10-15-28)56-46(72)40(47(5,6)7)58-44(70)32(22-29-16-12-11-13-26(29)3)55-41(67)30(17-19-36(60)61)54-43(69)33(23-38(64)65)53-35(59)18-20-37(62)63/h8-16,25,27,30-34,40H,17-24H2,1-7H3,(H,52,71)(H,53,59)(H,54,69)(H,55,67)(H,56,72)(H,57,68)(H,58,70)(H,60,61)(H,62,63)(H,64,65)/t27-,30-,31-,32-,33-,34+,40+/m0/s1
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Roche Discover Welwyn

Curated by ChEMBL


Assay Description
Inhibitory activity against non-nucleoside reverse transcriptase inhibitors (NNRTI) -resistant HIV-1 strain A17 variant with Y181C plus K103N mutatio...


Bioorg Med Chem Lett 11: 355-7 (2001)


Article DOI: 10.1016/s0960-894x(00)00654-5
BindingDB Entry DOI: 10.7270/Q2WQ0322
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50096729
PNG
((S)-4-((S)-1-{(S)-1-[(S)-1-((R)-1-Benzylaminooxaly...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)CCC(O)=O)C(C)(C)C)C(=O)N[C@H](CC(F)(F)F)C(=O)C(=O)NCc1ccccc1
Show InChI InChI=1S/C47H62F3N7O14/c1-25(2)20-30(41(67)56-33(23-47(48,49)50)38(65)44(70)51-24-27-13-8-7-9-14-27)55-45(71)39(46(4,5)6)57-43(69)31(21-28-15-11-10-12-26(28)3)54-40(66)29(16-18-35(59)60)53-42(68)32(22-37(63)64)52-34(58)17-19-36(61)62/h7-15,25,29-33,39H,16-24H2,1-6H3,(H,51,70)(H,52,58)(H,53,68)(H,54,66)(H,55,71)(H,56,67)(H,57,69)(H,59,60)(H,61,62)(H,63,64)/t29-,30-,31-,32-,33+,39+/m0/s1
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Roche Discover Welwyn

Curated by ChEMBL


Assay Description
Binding affinity towards 5-hydroxytryptamine 3 receptor


Bioorg Med Chem Lett 11: 355-7 (2001)


Article DOI: 10.1016/s0960-894x(00)00654-5
BindingDB Entry DOI: 10.7270/Q2WQ0322
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50461557
PNG
(CHEMBL414993)
Show SMILES COc1ccc2c(O[C@@H]3C[C@H](N(C3)C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)N[C@@]3(C[C@H]3C=C)C(=O)NS(=O)(=O)C3CC3)cc(nc2c1)-c1ccccc1
Show InChI InChI=1S/C41H51N5O9S/c1-9-25-22-41(25,37(49)45-56(51,52)28-16-17-28)44-35(47)32-20-27(23-46(32)36(48)34(39(2,3)4)43-38(50)55-40(5,6)7)54-33-21-30(24-13-11-10-12-14-24)42-31-19-26(53-8)15-18-29(31)33/h9-15,18-19,21,25,27-28,32,34H,1,16-17,20,22-23H2,2-8H3,(H,43,50)(H,44,47)(H,45,49)/t25-,27-,32+,34-,41-/m1/s1
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n/an/a 4.5n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of N-terminal poly-His tagged recombinant HCV genotype 1a NS3/4A protease expressed in Escherichia coli BL21(DE3) pLysS using HCV-FRET pep...


Bioorg Med Chem Lett 28: 1853-1859 (2018)


Article DOI: 10.1016/j.bmcl.2018.04.009
BindingDB Entry DOI: 10.7270/Q2NP272Z
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50461548
PNG
(CHEMBL4224849)
Show SMILES COc1ccc2c(O[C@@H]3C[C@H](N(C3)C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C)C(=O)N[C@@]3(C[C@H]3C=C)C(=O)NS(=O)(=O)C3CC3)cc(nc2c1)-c1ccccc1
Show InChI InChI=1S/C41H52N6O8S/c1-9-25-22-41(25,37(50)46-56(52,53)28-16-17-28)44-35(48)32-20-27(23-47(32)36(49)34(39(2,3)4)43-38(51)45-40(5,6)7)55-33-21-30(24-13-11-10-12-14-24)42-31-19-26(54-8)15-18-29(31)33/h9-15,18-19,21,25,27-28,32,34H,1,16-17,20,22-23H2,2-8H3,(H,44,48)(H,46,50)(H2,43,45,51)/t25-,27-,32+,34-,41-/m1/s1
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n/an/a 4.60n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of N-terminal poly-His tagged recombinant HCV genotype 1a NS3/4A protease expressed in Escherichia coli BL21(DE3) pLysS using HCV-FRET pep...


Bioorg Med Chem Lett 28: 1853-1859 (2018)


Article DOI: 10.1016/j.bmcl.2018.04.009
BindingDB Entry DOI: 10.7270/Q2NP272Z
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50461534
PNG
(CHEMBL4226979)
Show SMILES COC[C@H](Cc1ccccc1)NC(=O)N[C@H](C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1)Oc1nccc2cc(OC)ccc12)C(C)(C)C
Show InChI InChI=1S/C41H52N6O9S/c1-7-27-22-41(27,38(50)46-57(52,53)31-14-15-31)45-35(48)33-21-30(56-36-32-16-13-29(55-6)20-26(32)17-18-42-36)23-47(33)37(49)34(40(2,3)4)44-39(51)43-28(24-54-5)19-25-11-9-8-10-12-25/h7-13,16-18,20,27-28,30-31,33-34H,1,14-15,19,21-24H2,2-6H3,(H,45,48)(H,46,50)(H2,43,44,51)/t27-,28+,30-,33+,34-,41-/m1/s1
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n/an/a 4.70n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of N-terminal poly-His tagged recombinant HCV genotype 1a NS3/4A protease expressed in Escherichia coli BL21(DE3) pLysS using HCV-FRET pep...


Bioorg Med Chem Lett 28: 1853-1859 (2018)


Article DOI: 10.1016/j.bmcl.2018.04.009
BindingDB Entry DOI: 10.7270/Q2NP272Z
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50287595
PNG
(CHEMBL3921126)
Show SMILES CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)Oc1ncc(OC)c2ccc(Cl)cc12)C(=O)NS(=O)(=O)C1CC1
Show InChI InChI=1S/C35H48ClN5O9S/c1-9-19-16-35(19,31(44)40-51(46,47)22-11-12-22)39-28(42)25-15-21(49-29-24-14-20(36)10-13-23(24)26(48-8)17-37-29)18-41(25)30(43)27(33(2,3)4)38-32(45)50-34(5,6)7/h10,13-14,17,19,21-22,25,27H,9,11-12,15-16,18H2,1-8H3,(H,38,45)(H,39,42)(H,40,44)/t19-,21-,25+,27-,35-/m1/s1
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n/an/a 5n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length HCV genotype 1a NS3/4A protease (1027 to 1711 residues) expressed in Escherichia coli strain BL21 (DE3) using R...


ACS Med Chem Lett 9: 143-148 (2018)


Article DOI: 10.1021/acsmedchemlett.7b00503
BindingDB Entry DOI: 10.7270/Q2668GR7
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50287648
PNG
(CHEMBL3895075)
Show SMILES COc1cnc(O[C@@H]2C[C@H](N(C2)C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)N[C@@]2(C[C@H]2C2CC2)C(=O)NS(=O)(=O)C2CC2)c2cc(Cl)ccc12
Show InChI InChI=1S/C36H48ClN5O9S/c1-34(2,3)28(39-33(46)51-35(4,5)6)31(44)42-18-21(50-30-24-14-20(37)10-13-23(24)27(49-7)17-38-30)15-26(42)29(43)40-36(16-25(36)19-8-9-19)32(45)41-52(47,48)22-11-12-22/h10,13-14,17,19,21-22,25-26,28H,8-9,11-12,15-16,18H2,1-7H3,(H,39,46)(H,40,43)(H,41,45)/t21-,25+,26+,28-,36-/m1/s1
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n/an/a 6n/an/an/an/an/an/a



Bristol-Myers Squibb

Curated by ChEMBL


Assay Description
Inhibition of recombinant full length HCV genotype 1a NS3/4A protease (1027 to 1711 residues) expressed in Escherichia coli strain BL21 (DE3) using R...


ACS Med Chem Lett 9: 143-148 (2018)


Article DOI: 10.1021/acsmedchemlett.7b00503
BindingDB Entry DOI: 10.7270/Q2668GR7
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50096727
PNG
((S)-4-[(S)-3-Carboxy-2-(3-carboxy-propionylamino)-...)
Show SMILES COc1cccc(CNC(=O)C(=O)[C@@H](CC(F)(F)F)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)CCC(O)=O)C(C)(C)C)c1
Show InChI InChI=1S/C48H64F3N7O15/c1-25(2)19-31(42(68)57-34(23-48(49,50)51)39(66)45(71)52-24-27-12-10-14-29(20-27)73-7)56-46(72)40(47(4,5)6)58-44(70)32(21-28-13-9-8-11-26(28)3)55-41(67)30(15-17-36(60)61)54-43(69)33(22-38(64)65)53-35(59)16-18-37(62)63/h8-14,20,25,30-34,40H,15-19,21-24H2,1-7H3,(H,52,71)(H,53,59)(H,54,69)(H,55,67)(H,56,72)(H,57,68)(H,58,70)(H,60,61)(H,62,63)(H,64,65)/t30-,31-,32-,33-,34+,40+/m0/s1
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n/an/a 6n/an/an/an/an/an/a



Roche Discover Welwyn

Curated by ChEMBL


Assay Description
Inhibitory activity against non-nucleoside reverse transcriptase inhibitors (NNRTI) -resistant HIV-1 strain A17 variant with Y181C plus K103N mutatio...


Bioorg Med Chem Lett 11: 355-7 (2001)


Article DOI: 10.1016/s0960-894x(00)00654-5
BindingDB Entry DOI: 10.7270/Q2WQ0322
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50125491
PNG
((6S,8R)-8-Biphenyl-4-ylmethyl-1-chloro-4-oxo-3-(3-...)
Show SMILES CC1(C)C2CC1[C@@]1(C)OB(OC1C2)[C@H](CC=C)NC(=O)[C@@H]1C[C@@H](Cc2ccc(cc2)-c2ccccc2)c2c(Cl)nc(NCc3cccc(c3)C(F)(F)F)c(=O)n12
Show InChI InChI=1S/C43H45BClF3N4O4/c1-5-10-35(44-55-34-23-31-22-33(41(31,2)3)42(34,4)56-44)50-39(53)32-21-29(19-25-15-17-28(18-16-25)27-12-7-6-8-13-27)36-37(45)51-38(40(54)52(32)36)49-24-26-11-9-14-30(20-26)43(46,47)48/h5-9,11-18,20,29,31-35H,1,10,19,21-24H2,2-4H3,(H,49,51)(H,50,53)/t29-,31?,32+,33?,34?,35+,42-/m1/s1
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n/an/a 6n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibitory concentration against HCV NS3 protease.


Bioorg Med Chem Lett 13: 1157-60 (2003)


Article DOI: 10.1016/s0960-894x(03)00032-5
BindingDB Entry DOI: 10.7270/Q20R9NSS
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50461548
PNG
(CHEMBL4224849)
Show SMILES COc1ccc2c(O[C@@H]3C[C@H](N(C3)C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C)C(=O)N[C@@]3(C[C@H]3C=C)C(=O)NS(=O)(=O)C3CC3)cc(nc2c1)-c1ccccc1
Show InChI InChI=1S/C41H52N6O8S/c1-9-25-22-41(25,37(50)46-56(52,53)28-16-17-28)44-35(48)32-20-27(23-47(32)36(49)34(39(2,3)4)43-38(51)45-40(5,6)7)55-33-21-30(24-13-11-10-12-14-24)42-31-19-26(54-8)15-18-29(31)33/h9-15,18-19,21,25,27-28,32,34H,1,16-17,20,22-23H2,2-8H3,(H,44,48)(H,46,50)(H2,43,45,51)/t25-,27-,32+,34-,41-/m1/s1
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n/an/a 7n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of N-terminal poly-His tagged recombinant HCV genotype 2b NS3/4A protease expressed in Escherichia coli BL21(DE3) pLysS using HCV-FRET pep...


Bioorg Med Chem Lett 28: 1853-1859 (2018)


Article DOI: 10.1016/j.bmcl.2018.04.009
BindingDB Entry DOI: 10.7270/Q2NP272Z
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50096725
PNG
(4-[3-Carboxy-2-(3-carboxy-propionylamino)-propiony...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)CCC(O)=O)C(C)(C)C)C(=O)N[C@H](CC(F)(F)F)C(=O)C(=O)N[C@@H](C(C)C)c1ccccc1
Show InChI InChI=1S/C50H68F3N7O14/c1-26(2)22-32(44(70)58-35(25-50(51,52)53)41(68)47(73)59-40(27(3)4)29-15-10-9-11-16-29)57-48(74)42(49(6,7)8)60-46(72)33(23-30-17-13-12-14-28(30)5)56-43(69)31(18-20-37(62)63)55-45(71)34(24-39(66)67)54-36(61)19-21-38(64)65/h9-17,26-27,31-35,40,42H,18-25H2,1-8H3,(H,54,61)(H,55,71)(H,56,69)(H,57,74)(H,58,70)(H,59,73)(H,60,72)(H,62,63)(H,64,65)(H,66,67)/t31-,32-,33-,34-,35+,40-,42+/m0/s1
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n/an/a 7n/an/an/an/an/an/a



Roche Discover Welwyn

Curated by ChEMBL


Assay Description
Inhibitory activity against delta receptor of (endomorphin 2) in mouse vas deferens was determined


Bioorg Med Chem Lett 11: 355-7 (2001)


Article DOI: 10.1016/s0960-894x(00)00654-5
BindingDB Entry DOI: 10.7270/Q2WQ0322
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50096728
PNG
((S)-4-((S)-1-{(S)-1-[(S)-1-((S)-1-Amino-2-carbamoy...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)CCC(O)=O)C(C)(C)C)C(=O)N[C@H](N)C(=O)C(N)=O
Show InChI InChI=1S/C38H56N8O14/c1-18(2)15-22(36(59)46-31(39)29(54)32(40)55)44-37(60)30(38(4,5)6)45-35(58)23(16-20-10-8-7-9-19(20)3)43-33(56)21(11-13-26(48)49)42-34(57)24(17-28(52)53)41-25(47)12-14-27(50)51/h7-10,18,21-24,30-31H,11-17,39H2,1-6H3,(H2,40,55)(H,41,47)(H,42,57)(H,43,56)(H,44,60)(H,45,58)(H,46,59)(H,48,49)(H,50,51)(H,52,53)/t21-,22-,23-,24-,30+,31-/m0/s1
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Roche Discover Welwyn

Curated by ChEMBL


Assay Description
Inhibitory activity against non-nucleoside reverse transcriptase inhibitors (NNRTI) -resistant HIV-1 strain A17 with a Y181C mutation in RT (reverse ...


Bioorg Med Chem Lett 11: 355-7 (2001)


Article DOI: 10.1016/s0960-894x(00)00654-5
BindingDB Entry DOI: 10.7270/Q2WQ0322
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50122897
PNG
((5R,8S,11S,14S,17S,20S)-20-acetamido-14-benzhydryl...)
Show SMILES CC(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CS)C(=O)NCCc1ccccc1
Show InChI InChI=1S/C51H65N7O13S/c1-31(59)53-39(29-43(64)65)50(70)54-37(23-25-42(62)63)48(68)58-45(44(34-18-10-4-11-19-34)35-20-12-5-13-21-35)51(71)55-36(22-24-41(60)61)47(67)56-38(28-33-16-8-3-9-17-33)49(69)57-40(30-72)46(66)52-27-26-32-14-6-2-7-15-32/h2,4-7,10-15,18-21,33,36-40,44-45,72H,3,8-9,16-17,22-30H2,1H3,(H,52,66)(H,53,59)(H,54,70)(H,55,71)(H,56,67)(H,57,69)(H,58,68)(H,60,61)(H,62,63)(H,64,65)/t36-,37-,38-,39-,40-,45-/m0/s1
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n/an/a 7n/an/an/an/an/an/a



MRL Rome

Curated by ChEMBL


Assay Description
Inhibitory activity against Hepatitis C NS3/NS4A protease


J Med Chem 46: 345-8 (2003)


Article DOI: 10.1021/jm025594q
BindingDB Entry DOI: 10.7270/Q2CF9PF1
More data for this
Ligand-Target Pair
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