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PubMed code 19700319

Compile data set for download or QSAR
Found 19 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


(Hepatitis C virus (HCV))		BDBM50301911
PNG
(CHEMBL583269 | N-{3-[(S)-5-tert-Butyl-1-(4-fluoro-...)
Show SMILES CC(C)(C)[C@@H]1N(Cc2ccc(F)cc2)C(=O)C(C1=O)C1=Nc2ccc(NS(C)(=O)=O)cc2S(=O)(=O)C1Cl |r,t:21|
Show InChI InChI=1S/C24H25ClFN3O6S2/c1-24(2,3)21-20(30)18(23(31)29(21)12-13-5-7-14(26)8-6-13)19-22(25)37(34,35)17-11-15(28-36(4,32)33)9-10-16(17)27-19/h5-11,18,21-22,28H,12H2,1-4H3/t18?,21-,22?/m1/s1
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n/an/a 2n/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of HSV 1b con1 NS5B polymerase assessed as [3H]UTP incorporation into acid insoluble RNA product

Bioorg Med Chem Lett 19: 5648-51 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.023
BindingDB Entry DOI: 10.7270/Q2T72HJM
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV))		BDBM50301902
PNG
(CHEMBL571825 | N-{3-[(S)-5-tert-Butyl-1-(4-fluoro-...)
Show SMILES Cc1cc(CN2[C@H](C(=O)C(C2=O)C2=Nc3ccc(NS(C)(=O)=O)cc3S(=O)(=O)C2)C(C)(C)C)ccc1F |r,t:13|
Show InChI InChI=1S/C25H28FN3O6S2/c1-14-10-15(6-8-17(14)26)12-29-23(25(2,3)4)22(30)21(24(29)31)19-13-37(34,35)20-11-16(28-36(5,32)33)7-9-18(20)27-19/h6-11,21,23,28H,12-13H2,1-5H3/t21?,23-/m1/s1
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n/an/a 3n/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of HSV 1b con1 NS5B polymerase assessed as [3H]UTP incorporation into acid insoluble RNA product

Bioorg Med Chem Lett 19: 5648-51 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.023
BindingDB Entry DOI: 10.7270/Q2T72HJM
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV))		BDBM50301903
PNG
(CHEMBL569120 | N-{3-[(S)-5-tert-Butyl-1-(4-fluoro-...)
Show SMILES COc1cc(CN2[C@H](C(=O)C(C2=O)C2=Nc3ccc(NS(C)(=O)=O)cc3S(=O)(=O)C2)C(C)(C)C)ccc1F |r,t:14|
Show InChI InChI=1S/C25H28FN3O7S2/c1-25(2,3)23-22(30)21(24(31)29(23)12-14-6-8-16(26)19(10-14)36-4)18-13-38(34,35)20-11-15(28-37(5,32)33)7-9-17(20)27-18/h6-11,21,23,28H,12-13H2,1-5H3/t21?,23-/m1/s1
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n/an/a 4n/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of HSV 1b con1 NS5B polymerase assessed as [3H]UTP incorporation into acid insoluble RNA product

Bioorg Med Chem Lett 19: 5648-51 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.023
BindingDB Entry DOI: 10.7270/Q2T72HJM
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV))		BDBM50301914
PNG
(CHEMBL570249 | N-{2-Acetyl-3-[(S)-5-tert-butyl-1-(...)
Show SMILES CC(=O)C1C(=Nc2ccc(NS(C)(=O)=O)cc2S1(=O)=O)C1C(=O)[C@@H](N(Cc2ccc(F)cc2)C1=O)C(C)(C)C |r,c:4|
Show InChI InChI=1S/C26H28FN3O7S2/c1-14(31)23-21(28-18-11-10-17(29-38(5,34)35)12-19(18)39(23,36)37)20-22(32)24(26(2,3)4)30(25(20)33)13-15-6-8-16(27)9-7-15/h6-12,20,23-24,29H,13H2,1-5H3/t20?,23?,24-/m1/s1
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n/an/a 4n/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of HSV 1b con1 NS5B polymerase assessed as [3H]UTP incorporation into acid insoluble RNA product

Bioorg Med Chem Lett 19: 5648-51 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.023
BindingDB Entry DOI: 10.7270/Q2T72HJM
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV))		BDBM50301901
PNG
(CHEMBL570934 | N-{3-[(S)-5-tert-Butyl-1-(3-chloro-...)
Show SMILES CC(C)(C)[C@@H]1N(Cc2ccc(F)c(Cl)c2)C(=O)C(C1=O)C1=Nc2ccc(NS(C)(=O)=O)cc2S(=O)(=O)C1 |r,t:22|
Show InChI InChI=1S/C24H25ClFN3O6S2/c1-24(2,3)22-21(30)20(23(31)29(22)11-13-5-7-16(26)15(25)9-13)18-12-37(34,35)19-10-14(28-36(4,32)33)6-8-17(19)27-18/h5-10,20,22,28H,11-12H2,1-4H3/t20?,22-/m1/s1
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n/an/a 5n/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of HSV 1b con1 NS5B polymerase assessed as [3H]UTP incorporation into acid insoluble RNA product

Bioorg Med Chem Lett 19: 5648-51 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.023
BindingDB Entry DOI: 10.7270/Q2T72HJM
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV))		BDBM50301906
PNG
(CHEMBL571606 | N-{3-[(S)-5-tert-Butyl-4-hydroxy-1-...)
Show SMILES CC(C)CCN1[C@H](C(=O)C(C1=O)C1=Nc2ccc(NS(C)(=O)=O)cc2S(=O)(=O)C1)C(C)(C)C |r,t:13|
Show InChI InChI=1S/C22H31N3O6S2/c1-13(2)9-10-25-20(22(3,4)5)19(26)18(21(25)27)16-12-33(30,31)17-11-14(24-32(6,28)29)7-8-15(17)23-16/h7-8,11,13,18,20,24H,9-10,12H2,1-6H3/t18?,20-/m1/s1
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n/an/a 5n/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of HSV 1b con1 NS5B polymerase assessed as [3H]UTP incorporation into acid insoluble RNA product

Bioorg Med Chem Lett 19: 5648-51 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.023
BindingDB Entry DOI: 10.7270/Q2T72HJM
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV))		BDBM50301913
PNG
(CHEMBL571564 | N-{3-[(S)-5-tert-Butyl-1-(4-fluoro-...)
Show SMILES CC(C)(C)[C@@H]1N(Cc2ccc(F)cc2)C(=O)C(C1=O)C1=Nc2ccc(NS(C)(=O)=O)cc2S(=O)(=O)C1C#N |r,t:21|
Show InChI InChI=1S/C25H25FN4O6S2/c1-25(2,3)23-22(31)20(24(32)30(23)13-14-5-7-15(26)8-6-14)21-19(12-27)38(35,36)18-11-16(29-37(4,33)34)9-10-17(18)28-21/h5-11,19-20,23,29H,13H2,1-4H3/t19?,20?,23-/m1/s1
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n/an/a 6n/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of HSV 1b con1 NS5B polymerase assessed as [3H]UTP incorporation into acid insoluble RNA product

Bioorg Med Chem Lett 19: 5648-51 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.023
BindingDB Entry DOI: 10.7270/Q2T72HJM
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV))		BDBM50301900
PNG
(CHEMBL568894 | N-{3-[(S)-5-tert-Butyl-1-(4-fluoro-...)
Show SMILES CC(C)(C)[C@@H]1N(Cc2ccc(F)cc2)C(=O)C(C1=O)C1=Nc2ccc(NS(C)(=O)=O)cc2S(=O)(=O)C1 |r,t:21|
Show InChI InChI=1S/C24H26FN3O6S2/c1-24(2,3)22-21(29)20(23(30)28(22)12-14-5-7-15(25)8-6-14)18-13-36(33,34)19-11-16(27-35(4,31)32)9-10-17(19)26-18/h5-11,20,22,27H,12-13H2,1-4H3/t20?,22-/m1/s1
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n/an/a 7n/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of HSV 1b con1 NS5B polymerase assessed as [3H]UTP incorporation into acid insoluble RNA product

Bioorg Med Chem Lett 19: 5648-51 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.023
BindingDB Entry DOI: 10.7270/Q2T72HJM
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV))		BDBM50301907
PNG
(CHEMBL572246 | N-{3-[(S)-5-tert-Butyl-1-(3,3-dimet...)
Show SMILES CC(C)(C)CCN1[C@H](C(=O)C(C1=O)C1=Nc2ccc(NS(C)(=O)=O)cc2S(=O)(=O)C1)C(C)(C)C |r,t:14|
Show InChI InChI=1S/C23H33N3O6S2/c1-22(2,3)10-11-26-20(23(4,5)6)19(27)18(21(26)28)16-13-34(31,32)17-12-14(25-33(7,29)30)8-9-15(17)24-16/h8-9,12,18,20,25H,10-11,13H2,1-7H3/t18?,20-/m1/s1
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n/an/a 8n/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of HSV 1b con1 NS5B polymerase assessed as [3H]UTP incorporation into acid insoluble RNA product

Bioorg Med Chem Lett 19: 5648-51 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.023
BindingDB Entry DOI: 10.7270/Q2T72HJM
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV))		BDBM50301899
PNG
(CHEMBL585384 | N-[3-((S)-1-Benzyl-5-tert-butyl-4-h...)
Show SMILES CC(C)(C)[C@@H]1N(Cc2ccccc2)C(=O)C(C1=O)C1=Nc2ccc(NS(C)(=O)=O)cc2S(=O)(=O)C1 |r,t:20|
Show InChI InChI=1S/C24H27N3O6S2/c1-24(2,3)22-21(28)20(23(29)27(22)13-15-8-6-5-7-9-15)18-14-35(32,33)19-12-16(26-34(4,30)31)10-11-17(19)25-18/h5-12,20,22,26H,13-14H2,1-4H3/t20?,22-/m1/s1
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n/an/a 8n/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of HSV 1b con1 NS5B polymerase assessed as [3H]UTP incorporation into acid insoluble RNA product

Bioorg Med Chem Lett 19: 5648-51 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.023
BindingDB Entry DOI: 10.7270/Q2T72HJM
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV))		BDBM50301916
PNG
(CHEMBL585715 | N-{3-[(S)-5-tert-Butyl-1-(4-fluoro-...)
Show SMILES CC(C)(C)[C@@H]1N(Cc2ccc(F)cc2)C(=O)C(C1=O)C1=Nc2c(F)cc(NS(C)(=O)=O)cc2S(=O)(=O)C1 |r,t:21|
Show InChI InChI=1S/C24H25F2N3O6S2/c1-24(2,3)22-21(30)19(23(31)29(22)11-13-5-7-14(25)8-6-13)17-12-37(34,35)18-10-15(28-36(4,32)33)9-16(26)20(18)27-17/h5-10,19,22,28H,11-12H2,1-4H3/t19?,22-/m1/s1
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n/an/a 9n/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of HSV 1b con1 NS5B polymerase assessed as [3H]UTP incorporation into acid insoluble RNA product

Bioorg Med Chem Lett 19: 5648-51 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.023
BindingDB Entry DOI: 10.7270/Q2T72HJM
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV))		BDBM50301912
PNG
(CHEMBL584537 | N-{3-[(S)-5-tert-Butyl-1-(4-fluoro-...)
Show SMILES CC1C(=Nc2ccc(NS(C)(=O)=O)cc2S1(=O)=O)C1C(=O)[C@@H](N(Cc2ccc(F)cc2)C1=O)C(C)(C)C |r,c:2|
Show InChI InChI=1S/C25H28FN3O6S2/c1-14-21(27-18-11-10-17(28-36(5,32)33)12-19(18)37(14,34)35)20-22(30)23(25(2,3)4)29(24(20)31)13-15-6-8-16(26)9-7-15/h6-12,14,20,23,28H,13H2,1-5H3/t14?,20?,23-/m1/s1
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n/an/a 10n/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of HSV 1b con1 NS5B polymerase assessed as [3H]UTP incorporation into acid insoluble RNA product

Bioorg Med Chem Lett 19: 5648-51 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.023
BindingDB Entry DOI: 10.7270/Q2T72HJM
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV))		BDBM50301915
PNG
(3-[(S)-5-tert-Butyl-1-(4-fluoro-benzyl)-4-hydroxy-...)
Show SMILES CC(C)(C)[C@@H]1N(Cc2ccc(F)cc2)C(=O)C(C1=O)C1=Nc2ccc(NS(C)(=O)=O)cc2S(=O)(=O)C1C(N)=O |r,t:21|
Show InChI InChI=1S/C25H27FN4O7S2/c1-25(2,3)22-20(31)18(24(33)30(22)12-13-5-7-14(26)8-6-13)19-21(23(27)32)39(36,37)17-11-15(29-38(4,34)35)9-10-16(17)28-19/h5-11,18,21-22,29H,12H2,1-4H3,(H2,27,32)/t18?,21?,22-/m1/s1
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n/an/a 11n/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of HSV 1b con1 NS5B polymerase assessed as [3H]UTP incorporation into acid insoluble RNA product

Bioorg Med Chem Lett 19: 5648-51 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.023
BindingDB Entry DOI: 10.7270/Q2T72HJM
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV))		BDBM50301904
PNG
(CHEMBL569360 | N-{3-[(S)-5-tert-Butyl-1-(2,4-diflu...)
Show SMILES CC(C)(C)[C@@H]1N(Cc2ccc(F)cc2F)C(=O)C(C1=O)C1=Nc2ccc(NS(C)(=O)=O)cc2S(=O)(=O)C1 |r,t:22|
Show InChI InChI=1S/C24H25F2N3O6S2/c1-24(2,3)22-21(30)20(23(31)29(22)11-13-5-6-14(25)9-16(13)26)18-12-37(34,35)19-10-15(28-36(4,32)33)7-8-17(19)27-18/h5-10,20,22,28H,11-12H2,1-4H3/t20?,22-/m1/s1
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n/an/a 13n/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of HSV 1b con1 NS5B polymerase assessed as [3H]UTP incorporation into acid insoluble RNA product

Bioorg Med Chem Lett 19: 5648-51 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.023
BindingDB Entry DOI: 10.7270/Q2T72HJM
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV))		BDBM50301917
PNG
(CHEMBL585383 | N-{3-[(5S)-5-(1,1-dimethylpropyl)-1...)
Show SMILES CCC(C)(C)[C@@H]1N(Cc2ccc(F)c(C)c2)C(=O)C(C1=O)C1=Nc2ccc(NS(C)(=O)=O)cc2S(=O)(=O)C1 |r,t:23|
Show InChI InChI=1S/C26H30FN3O6S2/c1-6-26(3,4)24-23(31)22(25(32)30(24)13-16-7-9-18(27)15(2)11-16)20-14-38(35,36)21-12-17(29-37(5,33)34)8-10-19(21)28-20/h7-12,22,24,29H,6,13-14H2,1-5H3/t22?,24-/m1/s1
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n/an/a 13n/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of HSV 1b con1 NS5B polymerase assessed as [3H]UTP incorporation into acid insoluble RNA product

Bioorg Med Chem Lett 19: 5648-51 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.023
BindingDB Entry DOI: 10.7270/Q2T72HJM
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV))		BDBM50301905
PNG
(CHEMBL569361 | N-{3-[(S)-5-tert-Butyl-1-(5-fluoro-...)
Show SMILES CC(C)(C)[C@@H]1N(Cc2ccc(F)cn2)C(=O)C(C1=O)C1=Nc2ccc(NS(C)(=O)=O)cc2S(=O)(=O)C1 |r,t:21|
Show InChI InChI=1S/C23H25FN4O6S2/c1-23(2,3)21-20(29)19(22(30)28(21)11-15-6-5-13(24)10-25-15)17-12-36(33,34)18-9-14(27-35(4,31)32)7-8-16(18)26-17/h5-10,19,21,27H,11-12H2,1-4H3/t19?,21-/m1/s1
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n/an/a 42n/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of HSV 1b con1 NS5B polymerase assessed as [3H]UTP incorporation into acid insoluble RNA product

Bioorg Med Chem Lett 19: 5648-51 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.023
BindingDB Entry DOI: 10.7270/Q2T72HJM
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV))		BDBM50301908
PNG
((S)-5-tert-Butyl-1-(4-fluoro-benzyl)-3-(7-fluoro-1...)
Show SMILES CC(C)(C)[C@@H]1N(Cc2ccc(F)cc2)C(=O)C(C1=O)C1=Nc2ccc(F)cc2S(=O)(=O)C1 |r,t:21|
Show InChI InChI=1S/C23H22F2N2O4S/c1-23(2,3)21-20(28)19(22(29)27(21)11-13-4-6-14(24)7-5-13)17-12-32(30,31)18-10-15(25)8-9-16(18)26-17/h4-10,19,21H,11-12H2,1-3H3/t19?,21-/m1/s1
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PC cid
PC sid
UniChem

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n/an/a 338n/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of HSV 1b con1 NS5B polymerase assessed as [3H]UTP incorporation into acid insoluble RNA product

Bioorg Med Chem Lett 19: 5648-51 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.023
BindingDB Entry DOI: 10.7270/Q2T72HJM
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV))		BDBM50301909
PNG
(3-[(S)-5-tert-Butyl-1-(4-fluoro-benzyl)-4-hydroxy-...)
Show SMILES CC(C)(C)[C@@H]1N(Cc2ccc(F)cc2)C(=O)C(C1=O)C1=Nc2ccc(cc2S(=O)(=O)C1)C#N |r,t:21|
Show InChI InChI=1S/C24H22FN3O4S/c1-24(2,3)22-21(29)20(23(30)28(22)12-14-4-7-16(25)8-5-14)18-13-33(31,32)19-10-15(11-26)6-9-17(19)27-18/h4-10,20,22H,12-13H2,1-3H3/t20?,22-/m1/s1
PDB

UniProtKB/SwissProt

B.MOAD
DrugBank
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CHEMBL
PC cid
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UniChem

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PubMed
n/an/a 1.20E+3n/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of HSV 1b con1 NS5B polymerase assessed as [3H]UTP incorporation into acid insoluble RNA product

Bioorg Med Chem Lett 19: 5648-51 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.023
BindingDB Entry DOI: 10.7270/Q2T72HJM
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV))		BDBM50301910
PNG
((S)-5-tert-Butyl-1-(4-fluoro-benzyl)-4-hydroxy-3-(...)
Show SMILES CC(C)(C)[C@@H]1N(Cc2ccc(F)cc2)C(=O)C(C1=O)C1=Nc2ccc(cc2S(=O)(=O)C1)[N+]([O-])=O |r,t:21|
Show InChI InChI=1S/C23H22FN3O6S/c1-23(2,3)21-20(28)19(22(29)26(21)11-13-4-6-14(24)7-5-13)17-12-34(32,33)18-10-15(27(30)31)8-9-16(18)25-17/h4-10,19,21H,11-12H2,1-3H3/t19?,21-/m1/s1
PDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

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Article
PubMed
n/an/a 1.80E+3n/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of HSV 1b con1 NS5B polymerase assessed as [3H]UTP incorporation into acid insoluble RNA product

Bioorg Med Chem Lett 19: 5648-51 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.023
BindingDB Entry DOI: 10.7270/Q2T72HJM
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%