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PubMed code 16722622

Compile data set for download or QSAR
Found 24 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
Hepatitis C virus NS5B RNA-dependent RNA polymerase


(Hepatitis C virus)
BDBM50187218
PNG
((S)-1-(3,4,5-trichloro-2-hydroxyphenylsulfonyl)pyr...)
Show SMILES OC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)c(Cl)c(Cl)c1O
Show InChI InChI=1S/C11H10Cl3NO5S/c12-5-4-7(10(16)9(14)8(5)13)21(19,20)15-3-1-2-6(15)11(17)18/h4,6,16H,1-3H2,(H,17,18)/t6-/m0/s1
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n/an/a 80n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Cytotoxicity against human Huh7 cell line containing HCV genotype 1b replicon


J Med Chem 49: 3052-5 (2006)


Article DOI: 10.1021/jm060168g
More data for this
Ligand-Target Pair
Hepatitis C virus NS5B RNA-dependent RNA polymerase


(Hepatitis C virus)
BDBM50187221
PNG
((4S)-3-[(3,5-dichloro-2-hydroxyphenyl)sulfonyl]-1,...)
Show SMILES OC(=O)[C@@H]1CSCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1O
Show InChI InChI=1S/C10H9Cl2NO5S2/c11-5-1-6(12)9(14)8(2-5)20(17,18)13-4-19-3-7(13)10(15)16/h1-2,7,14H,3-4H2,(H,15,16)/t7-/m0/s1
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n/an/a 240n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of HCV NS5B RNA dependent RNA polymerase


J Med Chem 49: 3052-5 (2006)


Article DOI: 10.1021/jm060168g
More data for this
Ligand-Target Pair
Hepatitis C virus NS5B RNA-dependent RNA polymerase


(Hepatitis C virus)
BDBM50187232
PNG
((S)-1-(3-bromo-5-chloro-2-hydroxyphenylsulfonyl)py...)
Show SMILES OC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Br)c1O
Show InChI InChI=1S/C11H11BrClNO5S/c12-7-4-6(13)5-9(10(7)15)20(18,19)14-3-1-2-8(14)11(16)17/h4-5,8,15H,1-3H2,(H,16,17)/t8-/m0/s1
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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of HCV NS5B RNA dependent RNA polymerase


J Med Chem 49: 3052-5 (2006)


Article DOI: 10.1021/jm060168g
More data for this
Ligand-Target Pair
Hepatitis C virus NS5B RNA-dependent RNA polymerase


(Hepatitis C virus)
BDBM50187217
PNG
(2,4-dichloro-6-{[(2S)-2-(2H-tetrazol-5-yl)pyrrolid...)
Show SMILES Oc1c(Cl)cc(Cl)cc1S(=O)(=O)N1CCC[C@H]1c1nnn[nH]1
Show InChI InChI=1S/C11H11Cl2N5O3S/c12-6-4-7(13)10(19)9(5-6)22(20,21)18-3-1-2-8(18)11-14-16-17-15-11/h4-5,8,19H,1-3H2,(H,14,15,16,17)/t8-/m0/s1
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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of HCV NS5B RNA dependent RNA polymerase


J Med Chem 49: 3052-5 (2006)


Article DOI: 10.1021/jm060168g
More data for this
Ligand-Target Pair
Hepatitis C virus NS5B RNA-dependent RNA polymerase


(Hepatitis C virus)
BDBM50187228
PNG
((S)-1-(3,5-dichloro-2-hydroxyphenylsulfonyl)pyrrol...)
Show SMILES OC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1O
Show InChI InChI=1S/C11H11Cl2NO5S/c12-6-4-7(13)10(15)9(5-6)20(18,19)14-3-1-2-8(14)11(16)17/h4-5,8,15H,1-3H2,(H,16,17)/t8-/m0/s1
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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of HCV NS5B RNA dependent RNA polymerase


J Med Chem 49: 3052-5 (2006)


Article DOI: 10.1021/jm060168g
More data for this
Ligand-Target Pair
Hepatitis C virus NS5B RNA-dependent RNA polymerase


(Hepatitis C virus)
BDBM50187233
PNG
((2S)-1-[(3,5-dichloro-2-hydroxyphenyl)sulfonyl]pyr...)
Show SMILES Oc1c(Cl)cc(Cl)cc1S(=O)(=O)N1CCC[C@H]1C#N
Show InChI InChI=1S/C11H10Cl2N2O3S/c12-7-4-9(13)11(16)10(5-7)19(17,18)15-3-1-2-8(15)6-14/h4-5,8,16H,1-3H2/t8-/m0/s1
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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of HCV NS5B RNA dependent RNA polymerase


J Med Chem 49: 3052-5 (2006)


Article DOI: 10.1021/jm060168g
More data for this
Ligand-Target Pair
Hepatitis C virus NS5B RNA-dependent RNA polymerase


(Hepatitis C virus)
BDBM50187224
PNG
((4R)-3-[(3,5-dichloro-2-hydroxyphenyl)sulfonyl]-1,...)
Show SMILES OC(=O)[C@H]1CSCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1O
Show InChI InChI=1S/C10H9Cl2NO5S2/c11-5-1-6(12)9(14)8(2-5)20(17,18)13-4-19-3-7(13)10(15)16/h1-2,7,14H,3-4H2,(H,15,16)/t7-/m1/s1
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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of HCV NS5B RNA dependent RNA polymerase


J Med Chem 49: 3052-5 (2006)


Article DOI: 10.1021/jm060168g
More data for this
Ligand-Target Pair
Hepatitis C virus NS5B RNA-dependent RNA polymerase


(Hepatitis C virus)
BDBM50187230
PNG
((2S)-1-[(3,5-dichloro-2-hydroxyphenyl)sulfonyl]pip...)
Show SMILES OC(=O)[C@@H]1CCCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1O
Show InChI InChI=1S/C12H13Cl2NO5S/c13-7-5-8(14)11(16)10(6-7)21(19,20)15-4-2-1-3-9(15)12(17)18/h5-6,9,16H,1-4H2,(H,17,18)/t9-/m0/s1
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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of HCV NS5B RNA dependent RNA polymerase


J Med Chem 49: 3052-5 (2006)


Article DOI: 10.1021/jm060168g
More data for this
Ligand-Target Pair
Hepatitis C virus NS5B RNA-dependent RNA polymerase


(Hepatitis C virus)
BDBM50187222
PNG
((S)-1-(3-chloro-5-fluoro-2-hydroxyphenylsulfonyl)p...)
Show SMILES OC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(F)cc(Cl)c1O
Show InChI InChI=1S/C11H11ClFNO5S/c12-7-4-6(13)5-9(10(7)15)20(18,19)14-3-1-2-8(14)11(16)17/h4-5,8,15H,1-3H2,(H,16,17)/t8-/m0/s1
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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of HCV NS5B RNA dependent RNA polymerase


J Med Chem 49: 3052-5 (2006)


Article DOI: 10.1021/jm060168g
More data for this
Ligand-Target Pair
Hepatitis C virus NS5B RNA-dependent RNA polymerase


(Hepatitis C virus)
BDBM50187225
PNG
((S)-1-(2-amino-4-chloro-5-methylphenylsulfonyl)pyr...)
Show SMILES Cc1cc(c(N)cc1Cl)S(=O)(=O)N1CCC[C@H]1C(O)=O
Show InChI InChI=1S/C12H15ClN2O4S/c1-7-5-11(9(14)6-8(7)13)20(18,19)15-4-2-3-10(15)12(16)17/h5-6,10H,2-4,14H2,1H3,(H,16,17)/t10-/m0/s1
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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of HCV NS5B RNA dependent RNA polymerase


J Med Chem 49: 3052-5 (2006)


Article DOI: 10.1021/jm060168g
More data for this
Ligand-Target Pair
Hepatitis C virus NS5B RNA-dependent RNA polymerase


(Hepatitis C virus)
BDBM50187229
PNG
(2,4-dichloro-6-(pyrrolidin-1-ylsulfonyl)phenol | C...)
Show SMILES Oc1c(Cl)cc(Cl)cc1S(=O)(=O)N1CCCC1
Show InChI InChI=1S/C10H11Cl2NO3S/c11-7-5-8(12)10(14)9(6-7)17(15,16)13-3-1-2-4-13/h5-6,14H,1-4H2
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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of HCV NS5B RNA dependent RNA polymerase


J Med Chem 49: 3052-5 (2006)


Article DOI: 10.1021/jm060168g
More data for this
Ligand-Target Pair
Hepatitis C virus NS5B RNA-dependent RNA polymerase


(Hepatitis C virus)
BDBM50187220
PNG
((S)-1-(2-amino-5-chloro-4-methylphenylsulfonyl)pyr...)
Show SMILES Cc1cc(N)c(cc1Cl)S(=O)(=O)N1CCC[C@H]1C(O)=O
Show InChI InChI=1S/C12H15ClN2O4S/c1-7-5-9(14)11(6-8(7)13)20(18,19)15-4-2-3-10(15)12(16)17/h5-6,10H,2-4,14H2,1H3,(H,16,17)/t10-/m0/s1
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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of HCV NS5B RNA dependent RNA polymerase


J Med Chem 49: 3052-5 (2006)


Article DOI: 10.1021/jm060168g
More data for this
Ligand-Target Pair
Hepatitis C virus NS5B RNA-dependent RNA polymerase


(Hepatitis C virus)
BDBM50187234
PNG
((2R)-1-[(3,5-dichloro-2-hydroxyphenyl)sulfonyl]pip...)
Show SMILES OC(=O)[C@H]1CCCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1O
Show InChI InChI=1S/C12H13Cl2NO5S/c13-7-5-8(14)11(16)10(6-7)21(19,20)15-4-2-1-3-9(15)12(17)18/h5-6,9,16H,1-4H2,(H,17,18)/t9-/m1/s1
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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of HCV NS5B RNA dependent RNA polymerase


J Med Chem 49: 3052-5 (2006)


Article DOI: 10.1021/jm060168g
More data for this
Ligand-Target Pair
Hepatitis C virus NS5B RNA-dependent RNA polymerase


(Hepatitis C virus)
BDBM50187231
PNG
((R)-1-(3,5-dichloro-2-hydroxyphenylsulfonyl)pyrrol...)
Show SMILES OC(=O)[C@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1O
Show InChI InChI=1S/C11H11Cl2NO5S/c12-6-4-7(13)10(15)9(5-6)20(18,19)14-3-1-2-8(14)11(16)17/h4-5,8,15H,1-3H2,(H,16,17)/t8-/m1/s1
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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of HCV NS5B RNA dependent RNA polymerase


J Med Chem 49: 3052-5 (2006)


Article DOI: 10.1021/jm060168g
More data for this
Ligand-Target Pair
Hepatitis C virus NS5B RNA-dependent RNA polymerase


(Hepatitis C virus)
BDBM50187219
PNG
((S)-1-(2-benzamido-5-chloro-4-methylphenylsulfonyl...)
Show SMILES Cc1cc(NC(=O)c2ccccc2)c(cc1Cl)S(=O)(=O)N1CCC[C@H]1C(O)=O
Show InChI InChI=1S/C19H19ClN2O5S/c1-12-10-15(21-18(23)13-6-3-2-4-7-13)17(11-14(12)20)28(26,27)22-9-5-8-16(22)19(24)25/h2-4,6-7,10-11,16H,5,8-9H2,1H3,(H,21,23)(H,24,25)/t16-/m0/s1
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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of HCV NS5B RNA dependent RNA polymerase


J Med Chem 49: 3052-5 (2006)


Article DOI: 10.1021/jm060168g
More data for this
Ligand-Target Pair
Hepatitis C virus NS5B RNA-dependent RNA polymerase


(Hepatitis C virus)
BDBM50187235
PNG
((S)-methyl 1-(3,5-dichloro-2-hydroxyphenylsulfonyl...)
Show SMILES COC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1O
Show InChI InChI=1S/C12H13Cl2NO5S/c1-20-12(17)9-3-2-4-15(9)21(18,19)10-6-7(13)5-8(14)11(10)16/h5-6,9,16H,2-4H2,1H3/t9-/m0/s1
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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of HCV NS5B RNA dependent RNA polymerase


J Med Chem 49: 3052-5 (2006)


Article DOI: 10.1021/jm060168g
More data for this
Ligand-Target Pair
Hepatitis C virus NS5B RNA-dependent RNA polymerase


(Hepatitis C virus)
BDBM50187226
PNG
((S)-1-(3,5-dichlorophenylsulfonyl)pyrrolidine-2-ca...)
Show SMILES OC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C11H11Cl2NO4S/c12-7-4-8(13)6-9(5-7)19(17,18)14-3-1-2-10(14)11(15)16/h4-6,10H,1-3H2,(H,15,16)/t10-/m0/s1
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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of HCV NS5B RNA dependent RNA polymerase


J Med Chem 49: 3052-5 (2006)


Article DOI: 10.1021/jm060168g
More data for this
Ligand-Target Pair
Hepatitis C virus NS5B RNA-dependent RNA polymerase


(Hepatitis C virus)
BDBM50187227
PNG
((S)-1-(2-acetamido-5-chloro-4-methylphenylsulfonyl...)
Show SMILES CC(=O)Nc1cc(C)c(Cl)cc1S(=O)(=O)N1CCC[C@H]1C(O)=O
Show InChI InChI=1S/C14H17ClN2O5S/c1-8-6-11(16-9(2)18)13(7-10(8)15)23(21,22)17-5-3-4-12(17)14(19)20/h6-7,12H,3-5H2,1-2H3,(H,16,18)(H,19,20)/t12-/m0/s1
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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of HCV NS5B RNA dependent RNA polymerase


J Med Chem 49: 3052-5 (2006)


Article DOI: 10.1021/jm060168g
More data for this
Ligand-Target Pair
Hepatitis C virus NS5B RNA-dependent RNA polymerase


(Hepatitis C virus)
BDBM50187223
PNG
((S)-1-(2-aminophenylsulfonyl)pyrrolidine-2-carboxy...)
Show SMILES Nc1ccccc1S(=O)(=O)N1CCC[C@H]1C(O)=O
Show InChI InChI=1S/C11H14N2O4S/c12-8-4-1-2-6-10(8)18(16,17)13-7-3-5-9(13)11(14)15/h1-2,4,6,9H,3,5,7,12H2,(H,14,15)/t9-/m0/s1
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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of HCV NS5B RNA dependent RNA polymerase


J Med Chem 49: 3052-5 (2006)


Article DOI: 10.1021/jm060168g
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50187225
PNG
((S)-1-(2-amino-4-chloro-5-methylphenylsulfonyl)pyr...)
Show SMILES Cc1cc(c(N)cc1Cl)S(=O)(=O)N1CCC[C@H]1C(O)=O
Show InChI InChI=1S/C12H15ClN2O4S/c1-7-5-11(9(14)6-8(7)13)20(18,19)15-4-2-3-10(15)12(16)17/h5-6,10H,2-4,14H2,1H3,(H,16,17)/t10-/m0/s1
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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of HCV helicase


J Med Chem 49: 3052-5 (2006)


Article DOI: 10.1021/jm060168g
More data for this
Ligand-Target Pair
DNA polymerase beta


(Homo sapiens (Human))
BDBM50187225
PNG
((S)-1-(2-amino-4-chloro-5-methylphenylsulfonyl)pyr...)
Show SMILES Cc1cc(c(N)cc1Cl)S(=O)(=O)N1CCC[C@H]1C(O)=O
Show InChI InChI=1S/C12H15ClN2O4S/c1-7-5-11(9(14)6-8(7)13)20(18,19)15-4-2-3-10(15)12(16)17/h5-6,10H,2-4,14H2,1H3,(H,16,17)/t10-/m0/s1
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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of human polymerase beta


J Med Chem 49: 3052-5 (2006)


Article DOI: 10.1021/jm060168g
More data for this
Ligand-Target Pair
DNA polymerase (alpha/delta/epsilon)


(Homo sapiens (Human))
BDBM50187225
PNG
((S)-1-(2-amino-4-chloro-5-methylphenylsulfonyl)pyr...)
Show SMILES Cc1cc(c(N)cc1Cl)S(=O)(=O)N1CCC[C@H]1C(O)=O
Show InChI InChI=1S/C12H15ClN2O4S/c1-7-5-11(9(14)6-8(7)13)20(18,19)15-4-2-3-10(15)12(16)17/h5-6,10H,2-4,14H2,1H3,(H,16,17)/t10-/m0/s1
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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of calf thymus polymerase alpha


J Med Chem 49: 3052-5 (2006)


Article DOI: 10.1021/jm060168g
More data for this
Ligand-Target Pair
Hepatitis C virus NS5B RNA-dependent RNA polymerase


(Hepatitis C virus)
BDBM50187218
PNG
((S)-1-(3,4,5-trichloro-2-hydroxyphenylsulfonyl)pyr...)
Show SMILES OC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)c(Cl)c(Cl)c1O
Show InChI InChI=1S/C11H10Cl3NO5S/c12-5-4-7(10(16)9(14)8(5)13)21(19,20)15-3-1-2-6(15)11(17)18/h4,6,16H,1-3H2,(H,17,18)/t6-/m0/s1
UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Cytotoxicity against human Huh7 cell line containing HCV genotype 1b replicon


J Med Chem 49: 3052-5 (2006)


Article DOI: 10.1021/jm060168g
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50187225
PNG
((S)-1-(2-amino-4-chloro-5-methylphenylsulfonyl)pyr...)
Show SMILES Cc1cc(c(N)cc1Cl)S(=O)(=O)N1CCC[C@H]1C(O)=O
Show InChI InChI=1S/C12H15ClN2O4S/c1-7-5-11(9(14)6-8(7)13)20(18,19)15-4-2-3-10(15)12(16)17/h5-6,10H,2-4,14H2,1H3,(H,16,17)/t10-/m0/s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem
Article
PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of HIV reverse transcriptase


J Med Chem 49: 3052-5 (2006)


Article DOI: 10.1021/jm060168g
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%