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Compile Data Set for Download or QSAR

Found 121 hits with Last Name = 'schutter' and Initial = 'c'   
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
Thymidine phosphorylase


(Escherichia coli)		BDBM50485112
PNG
(CHEMBL2030733)
Show SMILES Oc1nc(O)c2ccn(CCCCCCCCP(O)(O)=O)c2n1
Show InChI InChI=1S/C14H22N3O5P/c18-13-11-7-9-17(12(11)15-14(19)16-13)8-5-3-1-2-4-6-10-23(20,21)22/h7,9H,1-6,8,10H2,(H2,20,21,22)(H2,15,16,18,19)
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 5.40E+4n/an/an/an/an/an/an/an/a



Universit£ de Caen Basse-Normandie

Curated by ChEMBL


Assay Description
Competitive inhibition of Escherichia coli thymidine phosphorylase incubated for 20 mins at room temperature followed by 5 mins incubation at 90 degC...

J Med Chem 55: 2758-68 (2012)


Article DOI: 10.1021/jm201694y
BindingDB Entry DOI: 10.7270/Q2GT5R1P
More data for this
Ligand-Target Pair
Thymidine phosphorylase


(Escherichia coli)		BDBM50485113
PNG
(CHEMBL2030728)
Show SMILES Cc1cn(Cc2cn(CCCCC(F)(F)P(O)(O)=O)nn2)c(=O)[nH]c1=O
Show InChI InChI=1S/C13H18F2N5O5P/c1-9-6-19(12(22)16-11(9)21)7-10-8-20(18-17-10)5-3-2-4-13(14,15)26(23,24)25/h6,8H,2-5,7H2,1H3,(H,16,21,22)(H2,23,24,25)
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 5.80E+4n/an/an/an/an/an/an/an/a



Universit£ de Caen Basse-Normandie

Curated by ChEMBL


Assay Description
Competitive inhibition of Escherichia coli thymidine phosphorylase incubated for 20 mins at room temperature followed by 5 mins incubation at 90 degC...

J Med Chem 55: 2758-68 (2012)


Article DOI: 10.1021/jm201694y
BindingDB Entry DOI: 10.7270/Q2GT5R1P
More data for this
Ligand-Target Pair
Thymidine phosphorylase


(Escherichia coli)		BDBM50485111
PNG
(CHEMBL368694)
Show SMILES Nc1c(Br)c(=O)[nH]c(=O)n1CCCCCCCCP(O)(O)=O
Show InChI InChI=1S/C12H21BrN3O5P/c13-9-10(14)16(12(18)15-11(9)17)7-5-3-1-2-4-6-8-22(19,20)21/h1-8,14H2,(H,15,17,18)(H2,19,20,21)
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 1.42E+5n/an/an/an/an/an/an/an/a



Universit£ de Caen Basse-Normandie

Curated by ChEMBL


Assay Description
Competitive inhibition of Escherichia coli thymidine phosphorylase incubated for 20 mins at room temperature followed by 5 mins incubation at 90 degC...

J Med Chem 55: 2758-68 (2012)


Article DOI: 10.1021/jm201694y
BindingDB Entry DOI: 10.7270/Q2GT5R1P
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
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 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
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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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
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
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)		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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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)		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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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
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
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
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 190n/an/an/an/an/an/a



Emory University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of NS5B polymerase in HCV genotype 2a 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 190n/an/an/an/an/an/a



Emory University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of NS5B polymerase in HCV genotype 2a 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 290n/an/an/an/an/an/a



Emory University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of NS5B polymerase in HCV genotype 2a 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 290n/an/an/an/an/an/a



Emory University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of NS5B polymerase in HCV genotype 2a 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 380n/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)		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 380n/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)		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 430n/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)		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 430n/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)		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 570n/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)		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 570n/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
DNA polymerase alpha catalytic subunit


(Homo sapiens (Human))		BDBM50090910
PNG
(3alpha,16,17,18-tetrahydroxyaphidicolone | 6,13-di...)
Show SMILES C[C@@]1(CO)[C@H](O)CC[C@@]2(C)[C@H]1CC[C@H]1C[C@@H]3C[C@]21CC[C@]3(O)CO |r|
Show InChI InChI=1S/C20H34O4/c1-17(11-21)15-4-3-13-9-14-10-19(13,7-8-20(14,24)12-22)18(15,2)6-5-16(17)23/h13-16,21-24H,3-12H2,1-2H3/t13-,14+,15-,16+,17-,18-,19-,20-/m0/s1
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n/an/a 2.40E+3n/an/an/an/an/an/a



Emory University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human DNA polymerase alpha using 5' end radiolabeled 24nt DNA/48nt DNA as primer/template after 5 mins by PAGE analysis

J Med Chem 60: 5424-5437 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00067
BindingDB Entry DOI: 10.7270/Q2BZ6873
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50020712
PNG
(10,11-dihydro-5-(gamma-dimethylaminopropylidene)-5...)
Show SMILES [#6]-[#7](-[#6])-[#6]-[#6]\[#6]=[#6]-1/c2ccccc2-[#6]-[#6]-c2ccccc-12
Show InChI InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3
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n/an/a 3.00E+3n/an/an/an/an/an/a



Emory University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in CHO cells at -80 mV holding potential by whole-cell patch clamp assay

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
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50020712
PNG
(10,11-dihydro-5-(gamma-dimethylaminopropylidene)-5...)
Show SMILES [#6]-[#7](-[#6])-[#6]-[#6]\[#6]=[#6]-1/c2ccccc2-[#6]-[#6]-c2ccccc-12
Show InChI InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3
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n/an/a 3.00E+3n/an/an/an/an/an/a



Emory University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in CHO cells at -80 mV holding potential by whole-cell patch clamp assay

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
DNA polymerase alpha catalytic subunit


(Homo sapiens (Human))		BDBM50090910
PNG
(3alpha,16,17,18-tetrahydroxyaphidicolone | 6,13-di...)
Show SMILES C[C@@]1(CO)[C@H](O)CC[C@@]2(C)[C@H]1CC[C@H]1C[C@@H]3C[C@]21CC[C@]3(O)CO |r|
Show InChI InChI=1S/C20H34O4/c1-17(11-21)15-4-3-13-9-14-10-19(13,7-8-20(14,24)12-22)18(15,2)6-5-16(17)23/h13-16,21-24H,3-12H2,1-2H3/t13-,14+,15-,16+,17-,18-,19-,20-/m0/s1
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n/an/a 4.30E+3n/an/an/an/an/an/a



Emory University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human DNA polymerase alpha using 5-end radiolabeled 24nt to 48nt DNA as primer template after 5 mins in presence of dCTP/dGTP/dTTP/dATP...

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		3D
3D Structure (crystal)
DNA polymerase alpha catalytic subunit


(Homo sapiens (Human))		BDBM50090910
PNG
(3alpha,16,17,18-tetrahydroxyaphidicolone | 6,13-di...)
Show SMILES C[C@@]1(CO)[C@H](O)CC[C@@]2(C)[C@H]1CC[C@H]1C[C@@H]3C[C@]21CC[C@]3(O)CO |r|
Show InChI InChI=1S/C20H34O4/c1-17(11-21)15-4-3-13-9-14-10-19(13,7-8-20(14,24)12-22)18(15,2)6-5-16(17)23/h13-16,21-24H,3-12H2,1-2H3/t13-,14+,15-,16+,17-,18-,19-,20-/m0/s1
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n/an/a 4.30E+3n/an/an/an/an/an/a



Emory University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human DNA polymerase alpha using 5-end radiolabeled 24nt to 48nt DNA as primer template after 5 mins in presence of dCTP/dGTP/dTTP/dATP...

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		3D
3D Structure (crystal)
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM294045
PNG
(US10106571, Example 2 | US10106571, Example 23)
Show SMILES CC(C)OC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@](F)(Cl)[C@@H]1O)Oc1ccccc1 |r|
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n/an/a 6.80E+3n/an/an/an/an/an/a



Emory University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4 using ketoconazole as substrate

J Med Chem 60: 5424-5437 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00067
BindingDB Entry DOI: 10.7270/Q2BZ6873
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 7.30E+3n/an/an/an/an/an/a



Emory University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of NS5B polymerase S282T mutant 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)		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 7.30E+3n/an/an/an/an/an/a



Emory University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of NS5B polymerase S282T mutant 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
DNA polymerase beta


(Homo sapiens (Human))		BDBM50164644
PNG
(2',3'-Dideoxyadenosine Triphosphate (Ddatp) | 2',3...)
Show SMILES Nc1ncnc2n(cnc12)[C@H]1CC[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O1 |r|
Show InChI InChI=1S/C10H16N5O11P3/c11-9-8-10(13-4-12-9)15(5-14-8)7-2-1-6(24-7)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h4-7H,1-3H2,(H,19,20)(H,21,22)(H2,11,12,13)(H2,16,17,18)/t6-,7+/m0/s1
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n/an/a 8.40E+3n/an/an/an/an/an/a



Emory University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human DNA polymerase beta using 5-end radiolabeled 24nt to 48nt DNA as primer template after 5 mins in presence of dCTP/dGTP/dTTP/dATP ...

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
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50239940
PNG
(CHEBI:85083 | PSI-7977, GS-7977 | Sofosbuvir | Sov...)
Show SMILES CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O)Oc1ccccc1 |r|
Show InChI InChI=1S/C22H29FN3O9P/c1-13(2)33-19(29)14(3)25-36(31,35-15-8-6-5-7-9-15)32-12-16-18(28)22(4,23)20(34-16)26-11-10-17(27)24-21(26)30/h5-11,13-14,16,18,20,28H,12H2,1-4H3,(H,25,31)(H,24,27,30)/t14-,16+,18+,20+,22+,36-/m0/s1
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n/an/a 8.40E+3n/an/an/an/an/an/a



Emory University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4 using ketoconazole as substrate

J Med Chem 60: 5424-5437 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00067
BindingDB Entry DOI: 10.7270/Q2BZ6873
More data for this
Ligand-Target Pair
DNA polymerase beta


(Homo sapiens (Human))		BDBM50164644
PNG
(2',3'-Dideoxyadenosine Triphosphate (Ddatp) | 2',3...)
Show SMILES Nc1ncnc2n(cnc12)[C@H]1CC[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O1 |r|
Show InChI InChI=1S/C10H16N5O11P3/c11-9-8-10(13-4-12-9)15(5-14-8)7-2-1-6(24-7)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h4-7H,1-3H2,(H,19,20)(H,21,22)(H2,11,12,13)(H2,16,17,18)/t6-,7+/m0/s1
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n/an/a 8.40E+3n/an/an/an/an/an/a



Emory University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human DNA polymerase beta using 5-end radiolabeled 24nt to 48nt DNA as primer template after 5 mins in presence of dCTP/dGTP/dTTP/dATP ...

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
DNA polymerase beta


(Homo sapiens (Human))		BDBM50020676
PNG
(CHEBI:41846 | CHEMBL566812)
Show SMILES Cc1cn([C@H]2CC[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O2)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C10H17N2O13P3/c1-6-4-12(10(14)11-9(6)13)8-3-2-7(23-8)5-22-27(18,19)25-28(20,21)24-26(15,16)17/h4,7-8H,2-3,5H2,1H3,(H,18,19)(H,20,21)(H,11,13,14)(H2,15,16,17)/t7-,8+/m0/s1
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n/an/a 1.90E+4n/an/an/an/an/an/a



Emory University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human DNA polymerase beta using 5' end radiolabeled 24nt DNA/48nt DNA as primer/template after 5 mins by PAGE analysis

J Med Chem 60: 5424-5437 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00067
BindingDB Entry DOI: 10.7270/Q2BZ6873
More data for this
Ligand-Target Pair
DNA polymerase alpha catalytic subunit


(Homo sapiens (Human))		BDBM50239939
PNG
(CHEMBL4088430)
Show SMILES O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O[C@@H](n2ccc(=O)[nH]c2=O)[C@@]1(F)Cl |r|
Show InChI InChI=1S/C9H13ClFN2O14P3/c10-9(11)6(15)4(25-7(9)13-2-1-5(14)12-8(13)16)3-24-29(20,21)27-30(22,23)26-28(17,18)19/h1-2,4,6-7,15H,3H2,(H,20,21)(H,22,23)(H,12,14,16)(H2,17,18,19)/t4-,6-,7-,9-/m1/s1
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n/an/a 2.02E+4n/an/an/an/an/an/a



Emory University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human DNA polymerase alpha using 5' end radiolabeled 24nt DNA/48nt DNA as primer/template after 5 mins by PAGE analysis

J Med Chem 60: 5424-5437 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00067
BindingDB Entry DOI: 10.7270/Q2BZ6873
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM294045
PNG
(US10106571, Example 2 | US10106571, Example 23)
Show SMILES CC(C)OC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@](F)(Cl)[C@@H]1O)Oc1ccccc1 |r|
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n/an/a 2.50E+4n/an/an/an/an/an/a



Emory University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C9 using sulfaphenazole as substrate

J Med Chem 60: 5424-5437 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00067
BindingDB Entry DOI: 10.7270/Q2BZ6873
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50530020
PNG
(CHEMBL4469773)
Show SMILES CC(C)OC(=O)[C@H](C)N[P@@](=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](F)(Br)[C@H]1O)Oc1ccccc1 |r|
Show InChI InChI=1S/C21H26BrFN3O9P/c1-12(2)33-18(29)13(3)25-36(31,35-14-7-5-4-6-8-14)32-11-15-17(28)21(22,23)19(34-15)26-10-9-16(27)24-20(26)30/h4-10,12-13,15,17,19,28H,11H2,1-3H3,(H,25,31)(H,24,27,30)/t13-,15+,17-,19+,21-,36+/m0/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



Emory University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in CHO cells at -80 mV holding potential by whole-cell patch clamp assay

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
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50530019
PNG
(CHEMBL4455349)
Show SMILES CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](F)(Br)[C@H]1O)Oc1ccccc1 |r|
Show InChI InChI=1S/C21H26BrFN3O9P/c1-12(2)33-18(29)13(3)25-36(31,35-14-7-5-4-6-8-14)32-11-15-17(28)21(22,23)19(34-15)26-10-9-16(27)24-20(26)30/h4-10,12-13,15,17,19,28H,11H2,1-3H3,(H,25,31)(H,24,27,30)/t13-,15+,17-,19+,21-,36-/m0/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



Emory University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in CHO cells at -80 mV holding potential by whole-cell patch clamp assay

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
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50530019
PNG
(CHEMBL4455349)
Show SMILES CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](F)(Br)[C@H]1O)Oc1ccccc1 |r|
Show InChI InChI=1S/C21H26BrFN3O9P/c1-12(2)33-18(29)13(3)25-36(31,35-14-7-5-4-6-8-14)32-11-15-17(28)21(22,23)19(34-15)26-10-9-16(27)24-20(26)30/h4-10,12-13,15,17,19,28H,11H2,1-3H3,(H,25,31)(H,24,27,30)/t13-,15+,17-,19+,21-,36-/m0/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



Emory University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in CHO cells at -80 mV holding potential by whole-cell patch clamp assay

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
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50530020
PNG
(CHEMBL4469773)
Show SMILES CC(C)OC(=O)[C@H](C)N[P@@](=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](F)(Br)[C@H]1O)Oc1ccccc1 |r|
Show InChI InChI=1S/C21H26BrFN3O9P/c1-12(2)33-18(29)13(3)25-36(31,35-14-7-5-4-6-8-14)32-11-15-17(28)21(22,23)19(34-15)26-10-9-16(27)24-20(26)30/h4-10,12-13,15,17,19,28H,11H2,1-3H3,(H,25,31)(H,24,27,30)/t13-,15+,17-,19+,21-,36+/m0/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



Emory University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in CHO cells at -80 mV holding potential by whole-cell patch clamp assay

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 3.60E+4n/an/an/an/an/an/a



Emory University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of NS5B polymerase S282T mutant 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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