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Compile Data Set for Download or QSAR

Found 251 hits with Last Name = 'amblard' and Initial = 'f'   
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


(Norovirus Hu/GII.P4_GII.4/Minerva)
BDBM642916
PNG
(US11859014, Compound 11)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OCc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCCNC1=O)C=O |r|
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123n/an/an/an/an/an/an/an/a


TBA



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More data for this
Ligand-Target Pair
Genome polyprotein


(Norovirus Hu/GII.P4_GII.4/Minerva)
BDBM50273966
PNG
(CHEMBL4129318 | US11859014, Compound 19)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)OCc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCCNC1=O)C=O |r|
Show InChI InChI=1S/C35H42N4O6/c1-23(2)18-30(33(42)37-28(21-40)19-27-15-9-17-36-32(27)41)38-34(43)31(39-35(44)45-22-24-10-4-3-5-11-24)20-26-14-8-13-25-12-6-7-16-29(25)26/h3-8,10-14,16,21,23,27-28,30-31H,9,15,17-20,22H2,1-2H3,(H,36,41)(H,37,42)(H,38,43)(H,39,44)/t27-,28-,30-,31-/m0/s1
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155n/an/an/an/an/an/an/an/a


TBA



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Ligand-Target Pair
Genome polyprotein


(Norovirus Hu/GII.P4_GII.4/Minerva)
BDBM642927
PNG
(US11859014, Compound 83)
Show SMILES O=C[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)OCc1ccccc1 |r|
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256n/an/an/an/an/an/an/an/a


TBA



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More data for this
Ligand-Target Pair
Genome polyprotein


(Norovirus Hu/GII.P4_GII.4/Minerva)
BDBM642919
PNG
(US11859014, Compound 29)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)c1cnccn1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=O |r|
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350n/an/an/an/an/an/an/an/a


TBA



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More data for this
Ligand-Target Pair
Genome polyprotein


(Norovirus Hu/GII.P4_GII.4/Minerva)
BDBM642916
PNG
(US11859014, Compound 11)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OCc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCCNC1=O)C=O |r|
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427n/an/an/an/an/an/an/an/a


TBA



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More data for this
Ligand-Target Pair
Genome polyprotein


(Norovirus Hu/GII.P4_GII.4/Minerva)
BDBM642920
PNG
(US11859014, Compound 35)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)OCc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCCNC1=O)C=O |r|
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465n/an/an/an/an/an/an/an/a


TBA



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More data for this
Ligand-Target Pair
Genome polyprotein


(Norovirus Hu/GII.P4_GII.4/Minerva)
BDBM642918
PNG
(US11859014, Compound 23)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)c1cnccn1)C(=O)N[C@@H](C[C@@H]1CCCNC1=O)C=O |r|
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528n/an/an/an/an/an/an/an/a


TBA



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More data for this
Ligand-Target Pair
Genome polyprotein


(Norovirus Hu/GII.P4_GII.4/Minerva)
BDBM642919
PNG
(US11859014, Compound 29)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)c1cnccn1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=O |r|
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670n/an/an/an/an/an/an/an/a


TBA



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More data for this
Ligand-Target Pair
Genome polyprotein


(Norovirus Hu/GII.P4_GII.4/Minerva)
BDBM642920
PNG
(US11859014, Compound 35)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)OCc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCCNC1=O)C=O |r|
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858n/an/an/an/an/an/an/an/a


TBA



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More data for this
Ligand-Target Pair
Genome polyprotein


(Norovirus Hu/GII.P4_GII.4/Minerva)
BDBM50273966
PNG
(CHEMBL4129318 | US11859014, Compound 19)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)OCc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCCNC1=O)C=O |r|
Show InChI InChI=1S/C35H42N4O6/c1-23(2)18-30(33(42)37-28(21-40)19-27-15-9-17-36-32(27)41)38-34(43)31(39-35(44)45-22-24-10-4-3-5-11-24)20-26-14-8-13-25-12-6-7-16-29(25)26/h3-8,10-14,16,21,23,27-28,30-31H,9,15,17-20,22H2,1-2H3,(H,36,41)(H,37,42)(H,38,43)(H,39,44)/t27-,28-,30-,31-/m0/s1
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1.19E+3n/an/an/an/an/an/an/an/a


TBA



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More data for this
Ligand-Target Pair
Genome polyprotein


(Norovirus Hu/GII.P4_GII.4/Minerva)
BDBM642918
PNG
(US11859014, Compound 23)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)c1cnccn1)C(=O)N[C@@H](C[C@@H]1CCCNC1=O)C=O |r|
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1.59E+3n/an/an/an/an/an/an/an/a


TBA



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More data for this
Ligand-Target Pair
Genome polyprotein


(Norovirus Hu/GII.P4_GII.4/Minerva)
BDBM222139
PNG
(Chymostatin | US11859014, Compound chymostatin)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)N[C@@H](Cc1ccccc1)C(O)=O)C1CCN=C(N)N1)C(=O)N[C@@H](Cc1ccccc1)C=O |t:28|
Show InChI InChI=1S/C31H41N7O6/c1-19(2)15-24(27(40)34-22(18-39)16-20-9-5-3-6-10-20)35-28(41)26(23-13-14-33-30(32)36-23)38-31(44)37-25(29(42)43)17-21-11-7-4-8-12-21/h3-12,18-19,22-26H,13-17H2,1-2H3,(H,34,40)(H,35,41)(H,42,43)(H3,32,33,36)(H2,37,38,44)/t22-,23?,24-,25-,26-/m0/s1
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1.60E+3n/an/an/an/an/an/an/an/a


TBA



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More data for this
Ligand-Target Pair
Genome polyprotein


(Norovirus Hu/GII.P4_GII.4/Minerva)
BDBM50273979
PNG
(CHEMBL4128616 | US11859014, Compound 36)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)OCc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCCNC1=O)\C=C(/C#N)C(N)=O |r|
Show InChI InChI=1S/C38H44N6O6/c1-24(2)18-32(36(47)42-30(20-29(22-39)34(40)45)19-28-15-9-17-41-35(28)46)43-37(48)33(44-38(49)50-23-25-10-4-3-5-11-25)21-27-14-8-13-26-12-6-7-16-31(26)27/h3-8,10-14,16,20,24,28,30,32-33H,9,15,17-19,21,23H2,1-2H3,(H2,40,45)(H,41,46)(H,42,47)(H,43,48)(H,44,49)/b29-20+/t28-,30-,32-,33-/m0/s1
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1.70E+3n/an/an/an/an/an/an/an/a


TBA



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Ligand-Target Pair
Genome polyprotein


(Norovirus Hu/GII.P4_GII.4/Minerva)
BDBM642922
PNG
(US11859014, Compound 37)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)OCc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCCNC1=O)C(O)S([O-])(=O)=O |r|
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2.24E+3n/an/an/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Genome polyprotein


(Norovirus Hu/GII.P4_GII.4/Minerva)
BDBM50273979
PNG
(CHEMBL4128616 | US11859014, Compound 36)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)OCc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCCNC1=O)\C=C(/C#N)C(N)=O |r|
Show InChI InChI=1S/C38H44N6O6/c1-24(2)18-32(36(47)42-30(20-29(22-39)34(40)45)19-28-15-9-17-41-35(28)46)43-37(48)33(44-38(49)50-23-25-10-4-3-5-11-25)21-27-14-8-13-26-12-6-7-16-31(26)27/h3-8,10-14,16,20,24,28,30,32-33H,9,15,17-19,21,23H2,1-2H3,(H2,40,45)(H,41,46)(H,42,47)(H,43,48)(H,44,49)/b29-20+/t28-,30-,32-,33-/m0/s1
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3.60E+3n/an/an/an/an/an/an/an/a


TBA



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More data for this
Ligand-Target Pair
Genome polyprotein


(Norovirus Hu/GII.P4_GII.4/Minerva)
BDBM642927
PNG
(US11859014, Compound 83)
Show SMILES O=C[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)OCc1ccccc1 |r|
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7.10E+3n/an/an/an/an/an/an/an/a


TBA



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More data for this
Ligand-Target Pair
Genome polyprotein


(Norovirus Hu/GII.P4_GII.4/Minerva)
BDBM11243
PNG
(AG7088 | CHEMBL20210 | US11859014, Compound rupint...)
Show SMILES CCOC(=O)\C=C\[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H](CC(=O)[C@@H](NC(=O)c1cc(C)on1)C(C)C)Cc1ccc(F)cc1 |r|
Show InChI InChI=1S/C31H39FN4O7/c1-5-42-27(38)11-10-24(16-21-12-13-33-29(21)39)34-30(40)22(15-20-6-8-23(32)9-7-20)17-26(37)28(18(2)3)35-31(41)25-14-19(4)43-36-25/h6-11,14,18,21-22,24,28H,5,12-13,15-17H2,1-4H3,(H,33,39)(H,34,40)(H,35,41)/b11-10+/t21-,22+,24+,28-/m0/s1
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8.20E+3n/an/an/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Genome polyprotein


(Norovirus Hu/GII.P4_GII.4/Minerva)
BDBM642922
PNG
(US11859014, Compound 37)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)OCc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCCNC1=O)C(O)S([O-])(=O)=O |r|
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1.40E+4n/an/an/an/an/an/an/an/a


TBA



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Ligand-Target Pair
Genome polyprotein


(Norovirus Hu/GII.P4_GII.4/Minerva)
BDBM642926
PNG
(US11859014, Compound 67)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)OCc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C1OC1S(C)(=O)=O |r|
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>1.00E+5n/an/an/an/an/an/an/an/a


TBA



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Ligand-Target Pair
RNA-directed RNA polymerase


(Hepatitis C virus)
BDBM50271224
PNG
(2'-C-Methyl-uridine-5'-triphosphate | CHEMBL521487)
Show SMILES C[C@@]1(O)[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O[C@H]1n1ccc(=O)[nH]c1=O |r|
Show InChI InChI=1S/C10H17N2O15P3/c1-10(16)7(14)5(25-8(10)12-3-2-6(13)11-9(12)15)4-24-29(20,21)27-30(22,23)26-28(17,18)19/h2-3,5,7-8,14,16H,4H2,1H3,(H,20,21)(H,22,23)(H,11,13,15)(H2,17,18,19)/t5-,7-,8-,10-/m1/s1
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n/an/a 25n/an/an/an/an/an/a



Emory University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of NS5B polymerase in HCV genotype 1a infected in human HuH7 replicon cells after 96 hrs by RT-PCR analysis


J Med Chem 62: 1859-1874 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01300
BindingDB Entry DOI: 10.7270/Q2M048WP
More data for this
Ligand-Target Pair
RNA-directed RNA polymerase


(Hepatitis C virus)
BDBM50271224
PNG
(2'-C-Methyl-uridine-5'-triphosphate | CHEMBL521487)
Show SMILES C[C@@]1(O)[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O[C@H]1n1ccc(=O)[nH]c1=O |r|
Show InChI InChI=1S/C10H17N2O15P3/c1-10(16)7(14)5(25-8(10)12-3-2-6(13)11-9(12)15)4-24-29(20,21)27-30(22,23)26-28(17,18)19/h2-3,5,7-8,14,16H,4H2,1H3,(H,20,21)(H,22,23)(H,11,13,15)(H2,17,18,19)/t5-,7-,8-,10-/m1/s1
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n/an/a 25n/an/an/an/an/an/a



Emory University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of NS5B polymerase in HCV genotype 1a infected in human HuH7 replicon cells after 96 hrs by RT-PCR analysis


J Med Chem 62: 1859-1874 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01300
BindingDB Entry DOI: 10.7270/Q2M048WP
More data for this
Ligand-Target Pair
Genome polyprotein


(Norovirus Hu/GI/10360/2010/VNM)
BDBM50273967
PNG
(CHEMBL2441741)
Show SMILES [H][C@@]1(C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2cccc3ccccc23)NC(=O)OCc2ccccc2)C=O)CCNC1=O |r|
Show InChI InChI=1S/C34H40N4O6/c1-22(2)17-29(32(41)36-27(20-39)18-26-15-16-35-31(26)40)37-33(42)30(38-34(43)44-21-23-9-4-3-5-10-23)19-25-13-8-12-24-11-6-7-14-28(24)25/h3-14,20,22,26-27,29-30H,15-19,21H2,1-2H3,(H,35,40)(H,36,41)(H,37,42)(H,38,43)/t26-,27-,29-,30-/m0/s1
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n/an/a 32n/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Inhibition of Norovirus prototypic GI.1 3CL protease using HiLyte Fluor 488-labelled DFELQGPK as substrate incubated for 90 mins measured every mins ...


Bioorg Med Chem Lett 28: 2165-2170 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.012
BindingDB Entry DOI: 10.7270/Q2TH8Q6N
More data for this
Ligand-Target Pair
Genome polyprotein


(Norovirus Hu/GII.P4_GII.4/Minerva)
BDBM642916
PNG
(US11859014, Compound 11)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OCc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCCNC1=O)C=O |r|
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n/an/a 44n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
RNA-directed RNA polymerase


(Hepatitis C virus)
BDBM50271224
PNG
(2'-C-Methyl-uridine-5'-triphosphate | CHEMBL521487)
Show SMILES C[C@@]1(O)[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O[C@H]1n1ccc(=O)[nH]c1=O |r|
Show InChI InChI=1S/C10H17N2O15P3/c1-10(16)7(14)5(25-8(10)12-3-2-6(13)11-9(12)15)4-24-29(20,21)27-30(22,23)26-28(17,18)19/h2-3,5,7-8,14,16H,4H2,1H3,(H,20,21)(H,22,23)(H,11,13,15)(H2,17,18,19)/t5-,7-,8-,10-/m1/s1
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n/an/a 47n/an/an/an/an/an/a



Emory University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of NS5B polymerase in HCV genotype 3a infected in human HuH7 replicon cells after 96 hrs by RT-PCR analysis


J Med Chem 62: 1859-1874 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01300
BindingDB Entry DOI: 10.7270/Q2M048WP
More data for this
Ligand-Target Pair
RNA-directed RNA polymerase


(Hepatitis C virus)
BDBM50271224
PNG
(2'-C-Methyl-uridine-5'-triphosphate | CHEMBL521487)
Show SMILES C[C@@]1(O)[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O[C@H]1n1ccc(=O)[nH]c1=O |r|
Show InChI InChI=1S/C10H17N2O15P3/c1-10(16)7(14)5(25-8(10)12-3-2-6(13)11-9(12)15)4-24-29(20,21)27-30(22,23)26-28(17,18)19/h2-3,5,7-8,14,16H,4H2,1H3,(H,20,21)(H,22,23)(H,11,13,15)(H2,17,18,19)/t5-,7-,8-,10-/m1/s1
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n/an/a 47n/an/an/an/an/an/a



Emory University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of NS5B polymerase in HCV genotype 6a infected in human HuH7 replicon cells after 96 hrs by RT-PCR analysis


J Med Chem 62: 1859-1874 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01300
BindingDB Entry DOI: 10.7270/Q2M048WP
More data for this
Ligand-Target Pair
RNA-directed RNA polymerase


(Hepatitis C virus)
BDBM50271224
PNG
(2'-C-Methyl-uridine-5'-triphosphate | CHEMBL521487)
Show SMILES C[C@@]1(O)[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O[C@H]1n1ccc(=O)[nH]c1=O |r|
Show InChI InChI=1S/C10H17N2O15P3/c1-10(16)7(14)5(25-8(10)12-3-2-6(13)11-9(12)15)4-24-29(20,21)27-30(22,23)26-28(17,18)19/h2-3,5,7-8,14,16H,4H2,1H3,(H,20,21)(H,22,23)(H,11,13,15)(H2,17,18,19)/t5-,7-,8-,10-/m1/s1
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n/an/a 47n/an/an/an/an/an/a



Emory University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of NS5B polymerase in HCV genotype 6a infected in human HuH7 replicon cells after 96 hrs by RT-PCR analysis


J Med Chem 62: 1859-1874 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01300
BindingDB Entry DOI: 10.7270/Q2M048WP
More data for this
Ligand-Target Pair
RNA-directed RNA polymerase


(Hepatitis C virus)
BDBM50271224
PNG
(2'-C-Methyl-uridine-5'-triphosphate | CHEMBL521487)
Show SMILES C[C@@]1(O)[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O[C@H]1n1ccc(=O)[nH]c1=O |r|
Show InChI InChI=1S/C10H17N2O15P3/c1-10(16)7(14)5(25-8(10)12-3-2-6(13)11-9(12)15)4-24-29(20,21)27-30(22,23)26-28(17,18)19/h2-3,5,7-8,14,16H,4H2,1H3,(H,20,21)(H,22,23)(H,11,13,15)(H2,17,18,19)/t5-,7-,8-,10-/m1/s1
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n/an/a 47n/an/an/an/an/an/a



Emory University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of NS5B polymerase in HCV genotype 3a infected in human HuH7 replicon cells after 96 hrs by RT-PCR analysis


J Med Chem 62: 1859-1874 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01300
BindingDB Entry DOI: 10.7270/Q2M048WP
More data for this
Ligand-Target Pair
Genome polyprotein


(Norovirus Hu/GII.4-2002/WeertE022/2002/NL)
BDBM50273967
PNG
(CHEMBL2441741)
Show SMILES [H][C@@]1(C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2cccc3ccccc23)NC(=O)OCc2ccccc2)C=O)CCNC1=O |r|
Show InChI InChI=1S/C34H40N4O6/c1-22(2)17-29(32(41)36-27(20-39)18-26-15-16-35-31(26)40)37-33(42)30(38-34(43)44-21-23-9-4-3-5-10-23)19-25-13-8-12-24-11-6-7-14-28(24)25/h3-14,20,22,26-27,29-30H,15-19,21H2,1-2H3,(H,35,40)(H,36,41)(H,37,42)(H,38,43)/t26-,27-,29-,30-/m0/s1
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n/an/a 60n/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Inhibition of Norovirus prototypic GII.4 3CL protease using HiLyte Fluor 488-labelled DFELQGPK as substrate incubated for 90 mins measured every mins...


Bioorg Med Chem Lett 28: 2165-2170 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.012
BindingDB Entry DOI: 10.7270/Q2TH8Q6N
More data for this
Ligand-Target Pair
RNA-directed RNA polymerase


(Hepatitis C virus)
BDBM50271224
PNG
(2'-C-Methyl-uridine-5'-triphosphate | CHEMBL521487)
Show SMILES C[C@@]1(O)[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O[C@H]1n1ccc(=O)[nH]c1=O |r|
Show InChI InChI=1S/C10H17N2O15P3/c1-10(16)7(14)5(25-8(10)12-3-2-6(13)11-9(12)15)4-24-29(20,21)27-30(22,23)26-28(17,18)19/h2-3,5,7-8,14,16H,4H2,1H3,(H,20,21)(H,22,23)(H,11,13,15)(H2,17,18,19)/t5-,7-,8-,10-/m1/s1
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n/an/a 63n/an/an/an/an/an/a



Emory University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of NS5B polymerase in HCV genotype 1b infected in human HuH7 replicon cells after 96 hrs by RT-PCR analysis


J Med Chem 62: 1859-1874 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01300
BindingDB Entry DOI: 10.7270/Q2M048WP
More data for this
Ligand-Target Pair
RNA-directed RNA polymerase


(Hepatitis C virus)
BDBM50271224
PNG
(2'-C-Methyl-uridine-5'-triphosphate | CHEMBL521487)
Show SMILES C[C@@]1(O)[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O[C@H]1n1ccc(=O)[nH]c1=O |r|
Show InChI InChI=1S/C10H17N2O15P3/c1-10(16)7(14)5(25-8(10)12-3-2-6(13)11-9(12)15)4-24-29(20,21)27-30(22,23)26-28(17,18)19/h2-3,5,7-8,14,16H,4H2,1H3,(H,20,21)(H,22,23)(H,11,13,15)(H2,17,18,19)/t5-,7-,8-,10-/m1/s1
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n/an/a 63n/an/an/an/an/an/a



Emory University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of NS5B polymerase in HCV genotype 1b infected in human HuH7 replicon cells after 96 hrs by RT-PCR analysis


J Med Chem 62: 1859-1874 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01300
BindingDB Entry DOI: 10.7270/Q2M048WP
More data for this
Ligand-Target Pair
RNA-directed RNA polymerase


(Hepatitis C virus)
BDBM50271224
PNG
(2'-C-Methyl-uridine-5'-triphosphate | CHEMBL521487)
Show SMILES C[C@@]1(O)[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O[C@H]1n1ccc(=O)[nH]c1=O |r|
Show InChI InChI=1S/C10H17N2O15P3/c1-10(16)7(14)5(25-8(10)12-3-2-6(13)11-9(12)15)4-24-29(20,21)27-30(22,23)26-28(17,18)19/h2-3,5,7-8,14,16H,4H2,1H3,(H,20,21)(H,22,23)(H,11,13,15)(H2,17,18,19)/t5-,7-,8-,10-/m1/s1
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n/an/a 70n/an/an/an/an/an/a



Emory University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of NS5B polymerase in HCV genotype 4a infected in human HuH7 replicon cells after 96 hrs by RT-PCR analysis


J Med Chem 62: 1859-1874 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01300
BindingDB Entry DOI: 10.7270/Q2M048WP
More data for this
Ligand-Target Pair
RNA-directed RNA polymerase


(Hepatitis C virus)
BDBM50271224
PNG
(2'-C-Methyl-uridine-5'-triphosphate | CHEMBL521487)
Show SMILES C[C@@]1(O)[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O[C@H]1n1ccc(=O)[nH]c1=O |r|
Show InChI InChI=1S/C10H17N2O15P3/c1-10(16)7(14)5(25-8(10)12-3-2-6(13)11-9(12)15)4-24-29(20,21)27-30(22,23)26-28(17,18)19/h2-3,5,7-8,14,16H,4H2,1H3,(H,20,21)(H,22,23)(H,11,13,15)(H2,17,18,19)/t5-,7-,8-,10-/m1/s1
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n/an/a 70n/an/an/an/an/an/a



Emory University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of NS5B polymerase in HCV genotype 4a infected in human HuH7 replicon cells after 96 hrs by RT-PCR analysis


J Med Chem 62: 1859-1874 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01300
BindingDB Entry DOI: 10.7270/Q2M048WP
More data for this
Ligand-Target Pair
Genome polyprotein


(Norovirus Hu/GII.P4_GII.4/Minerva)
BDBM50273966
PNG
(CHEMBL4129318 | US11859014, Compound 19)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)OCc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCCNC1=O)C=O |r|
Show InChI InChI=1S/C35H42N4O6/c1-23(2)18-30(33(42)37-28(21-40)19-27-15-9-17-36-32(27)41)38-34(43)31(39-35(44)45-22-24-10-4-3-5-11-24)20-26-14-8-13-25-12-6-7-16-29(25)26/h3-8,10-14,16,21,23,27-28,30-31H,9,15,17-20,22H2,1-2H3,(H,36,41)(H,37,42)(H,38,43)(H,39,44)/t27-,28-,30-,31-/m0/s1
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Citation and Details
More data for this
Ligand-Target Pair
Genome polyprotein


(Norovirus Hu/GI/10360/2010/VNM)
BDBM50273966
PNG
(CHEMBL4129318 | US11859014, Compound 19)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)OCc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCCNC1=O)C=O |r|
Show InChI InChI=1S/C35H42N4O6/c1-23(2)18-30(33(42)37-28(21-40)19-27-15-9-17-36-32(27)41)38-34(43)31(39-35(44)45-22-24-10-4-3-5-11-24)20-26-14-8-13-25-12-6-7-16-29(25)26/h3-8,10-14,16,21,23,27-28,30-31H,9,15,17-20,22H2,1-2H3,(H,36,41)(H,37,42)(H,38,43)(H,39,44)/t27-,28-,30-,31-/m0/s1
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n/an/a 80n/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Inhibition of Norovirus prototypic GI.1 3CL protease using HiLyte Fluor 488-labelled DFELQGPK as substrate incubated for 90 mins measured every mins ...


Bioorg Med Chem Lett 28: 2165-2170 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.012
BindingDB Entry DOI: 10.7270/Q2TH8Q6N
More data for this
Ligand-Target Pair
Genome polyprotein


(Norovirus Hu/GII.P4_GII.4/Minerva)
BDBM642927
PNG
(US11859014, Compound 83)
Show SMILES O=C[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)OCc1ccccc1 |r|
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n/an/a 84n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
RNA-directed RNA polymerase


(Hepatitis C virus)
BDBM50333129
PNG
(((2R,3R,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1...)
Show SMILES C[C@@]1(F)[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O[C@H]1n1ccc(=O)[nH]c1=O |r|
Show InChI InChI=1S/C10H16FN2O14P3/c1-10(11)7(15)5(25-8(10)13-3-2-6(14)12-9(13)16)4-24-29(20,21)27-30(22,23)26-28(17,18)19/h2-3,5,7-8,15H,4H2,1H3,(H,20,21)(H,22,23)(H,12,14,16)(H2,17,18,19)/t5-,7-,8-,10-/m1/s1
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n/an/a 96n/an/an/an/an/an/a



Emory University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of NS5B polymerase in HCV genotype 1a infected in human HuH7 replicon cells after 96 hrs by RT-PCR analysis


J Med Chem 62: 1859-1874 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01300
BindingDB Entry DOI: 10.7270/Q2M048WP
More data for this
Ligand-Target Pair
Genome polyprotein


(Norovirus Hu/GII.P4_GII.4/Minerva)
BDBM642920
PNG
(US11859014, Compound 35)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)OCc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCCNC1=O)C=O |r|
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n/an/a 96n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Genome polyprotein


(Norovirus Hu/GII.P4_GII.4/Minerva)
BDBM642918
PNG
(US11859014, Compound 23)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)c1cnccn1)C(=O)N[C@@H](C[C@@H]1CCCNC1=O)C=O |r|
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n/an/a 96n/an/an/an/an/an/a


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Citation and Details
More data for this
Ligand-Target Pair
RNA-directed RNA polymerase


(Hepatitis C virus)
BDBM50333129
PNG
(((2R,3R,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1...)
Show SMILES C[C@@]1(F)[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O[C@H]1n1ccc(=O)[nH]c1=O |r|
Show InChI InChI=1S/C10H16FN2O14P3/c1-10(11)7(15)5(25-8(10)13-3-2-6(14)12-9(13)16)4-24-29(20,21)27-30(22,23)26-28(17,18)19/h2-3,5,7-8,15H,4H2,1H3,(H,20,21)(H,22,23)(H,12,14,16)(H2,17,18,19)/t5-,7-,8-,10-/m1/s1
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n/an/a 96n/an/an/an/an/an/a



Emory University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of NS5B polymerase in HCV genotype 1a infected in human HuH7 replicon cells after 96 hrs by RT-PCR analysis


J Med Chem 62: 1859-1874 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01300
BindingDB Entry DOI: 10.7270/Q2M048WP
More data for this
Ligand-Target Pair
RNA-directed RNA polymerase


(Hepatitis C virus)
BDBM50271224
PNG
(2'-C-Methyl-uridine-5'-triphosphate | CHEMBL521487)
Show SMILES C[C@@]1(O)[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O[C@H]1n1ccc(=O)[nH]c1=O |r|
Show InChI InChI=1S/C10H17N2O15P3/c1-10(16)7(14)5(25-8(10)12-3-2-6(13)11-9(12)15)4-24-29(20,21)27-30(22,23)26-28(17,18)19/h2-3,5,7-8,14,16H,4H2,1H3,(H,20,21)(H,22,23)(H,11,13,15)(H2,17,18,19)/t5-,7-,8-,10-/m1/s1
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n/an/a 97n/an/an/an/an/an/a



Emory University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of NS5B polymerase in HCV genotype 5a infected in human HuH7 replicon cells after 96 hrs by RT-PCR analysis


J Med Chem 62: 1859-1874 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01300
BindingDB Entry DOI: 10.7270/Q2M048WP
More data for this
Ligand-Target Pair
RNA-directed RNA polymerase


(Hepatitis C virus)
BDBM50271224
PNG
(2'-C-Methyl-uridine-5'-triphosphate | CHEMBL521487)
Show SMILES C[C@@]1(O)[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O[C@H]1n1ccc(=O)[nH]c1=O |r|
Show InChI InChI=1S/C10H17N2O15P3/c1-10(16)7(14)5(25-8(10)12-3-2-6(13)11-9(12)15)4-24-29(20,21)27-30(22,23)26-28(17,18)19/h2-3,5,7-8,14,16H,4H2,1H3,(H,20,21)(H,22,23)(H,11,13,15)(H2,17,18,19)/t5-,7-,8-,10-/m1/s1
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n/an/a 97n/an/an/an/an/an/a



Emory University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of NS5B polymerase in HCV genotype 5a infected in human HuH7 replicon cells after 96 hrs by RT-PCR analysis


J Med Chem 62: 1859-1874 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01300
BindingDB Entry DOI: 10.7270/Q2M048WP
More data for this
Ligand-Target Pair
Genome polyprotein


(Norovirus Hu/GII.P4_GII.4/Minerva)
BDBM642916
PNG
(US11859014, Compound 11)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OCc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCCNC1=O)C=O |r|
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n/an/a 112n/an/an/an/an/an/a


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Citation and Details
More data for this
Ligand-Target Pair
Genome polyprotein


(Norovirus Hu/GII.P4_GII.4/Minerva)
BDBM642919
PNG
(US11859014, Compound 29)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)c1cnccn1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=O |r|
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Citation and Details
More data for this
Ligand-Target Pair
RNA-directed RNA polymerase


(Hepatitis C virus)
BDBM50333129
PNG
(((2R,3R,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1...)
Show SMILES C[C@@]1(F)[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O[C@H]1n1ccc(=O)[nH]c1=O |r|
Show InChI InChI=1S/C10H16FN2O14P3/c1-10(11)7(15)5(25-8(10)13-3-2-6(14)12-9(13)16)4-24-29(20,21)27-30(22,23)26-28(17,18)19/h2-3,5,7-8,15H,4H2,1H3,(H,20,21)(H,22,23)(H,12,14,16)(H2,17,18,19)/t5-,7-,8-,10-/m1/s1
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n/an/a 130n/an/an/an/an/an/a



Emory University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of NS5B polymerase in HCV genotype 6a infected in human HuH7 replicon cells after 96 hrs by RT-PCR analysis


J Med Chem 62: 1859-1874 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01300
BindingDB Entry DOI: 10.7270/Q2M048WP
More data for this
Ligand-Target Pair
RNA-directed RNA polymerase


(Hepatitis C virus)
BDBM50333129
PNG
(((2R,3R,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1...)
Show SMILES C[C@@]1(F)[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O[C@H]1n1ccc(=O)[nH]c1=O |r|
Show InChI InChI=1S/C10H16FN2O14P3/c1-10(11)7(15)5(25-8(10)13-3-2-6(14)12-9(13)16)4-24-29(20,21)27-30(22,23)26-28(17,18)19/h2-3,5,7-8,15H,4H2,1H3,(H,20,21)(H,22,23)(H,12,14,16)(H2,17,18,19)/t5-,7-,8-,10-/m1/s1
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n/an/a 130n/an/an/an/an/an/a



Emory University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of NS5B polymerase in HCV genotype 6a infected in human HuH7 replicon cells after 96 hrs by RT-PCR analysis


J Med Chem 62: 1859-1874 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01300
BindingDB Entry DOI: 10.7270/Q2M048WP
More data for this
Ligand-Target Pair
Genome polyprotein


(Norovirus Hu/GII.P4_GII.4/Minerva)
BDBM642919
PNG
(US11859014, Compound 29)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)c1cnccn1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=O |r|
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n/an/a 140n/an/an/an/an/an/a


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More data for this
Ligand-Target Pair
Genome polyprotein


(Norovirus Hu/GII.4-2002/WeertE022/2002/NL)
BDBM50273966
PNG
(CHEMBL4129318 | US11859014, Compound 19)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)OCc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCCNC1=O)C=O |r|
Show InChI InChI=1S/C35H42N4O6/c1-23(2)18-30(33(42)37-28(21-40)19-27-15-9-17-36-32(27)41)38-34(43)31(39-35(44)45-22-24-10-4-3-5-11-24)20-26-14-8-13-25-12-6-7-16-29(25)26/h3-8,10-14,16,21,23,27-28,30-31H,9,15,17-20,22H2,1-2H3,(H,36,41)(H,37,42)(H,38,43)(H,39,44)/t27-,28-,30-,31-/m0/s1
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n/an/a 150n/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Inhibition of Norovirus prototypic GII.4 3CL protease using HiLyte Fluor 488-labelled DFELQGPK as substrate incubated for 90 mins measured every mins...


Bioorg Med Chem Lett 28: 2165-2170 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.012
BindingDB Entry DOI: 10.7270/Q2TH8Q6N
More data for this
Ligand-Target Pair
Genome polyprotein


(Norovirus Hu/GII.P4_GII.4/Minerva)
BDBM50273966
PNG
(CHEMBL4129318 | US11859014, Compound 19)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)OCc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCCNC1=O)C=O |r|
Show InChI InChI=1S/C35H42N4O6/c1-23(2)18-30(33(42)37-28(21-40)19-27-15-9-17-36-32(27)41)38-34(43)31(39-35(44)45-22-24-10-4-3-5-11-24)20-26-14-8-13-25-12-6-7-16-29(25)26/h3-8,10-14,16,21,23,27-28,30-31H,9,15,17-20,22H2,1-2H3,(H,36,41)(H,37,42)(H,38,43)(H,39,44)/t27-,28-,30-,31-/m0/s1
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n/an/a 150n/an/an/an/an/an/a


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Citation and Details
More data for this
Ligand-Target Pair
Genome polyprotein


(Norovirus Hu/GII.P4_GII.4/Minerva)
BDBM642920
PNG
(US11859014, Compound 35)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)OCc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCCNC1=O)C=O |r|
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n/an/a 167n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
RNA-directed RNA polymerase


(Hepatitis C virus)
BDBM50333129
PNG
(((2R,3R,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1...)
Show SMILES C[C@@]1(F)[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O[C@H]1n1ccc(=O)[nH]c1=O |r|
Show InChI InChI=1S/C10H16FN2O14P3/c1-10(11)7(15)5(25-8(10)13-3-2-6(14)12-9(13)16)4-24-29(20,21)27-30(22,23)26-28(17,18)19/h2-3,5,7-8,15H,4H2,1H3,(H,20,21)(H,22,23)(H,12,14,16)(H2,17,18,19)/t5-,7-,8-,10-/m1/s1
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n/an/a 180n/an/an/an/an/an/a



Emory University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of NS5B polymerase in HCV genotype 1b infected in human HuH7 replicon cells after 96 hrs by RT-PCR analysis


J Med Chem 62: 1859-1874 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01300
BindingDB Entry DOI: 10.7270/Q2M048WP
More data for this
Ligand-Target Pair
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