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Compile Data Set for Download or QSAR

Found 164 hits with Last Name = 'whitaker' and Initial = 't'   
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
RNA-directed RNA polymerase


(Hepacivirus C)		BDBM50480722
PNG
(CHEMBL373691)
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(N)nc1=O |r|
Show InChI InChI=1S/C10H17FN3O13P3/c1-10(11)7(15)5(25-8(10)14-3-2-6(12)13-9(14)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)(H2,12,13,16)(H2,17,18,19)/t5-,7-,8-,10-/m1/s1
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 310n/an/an/an/an/an/an/an/a



Pharmasset, Inc.

Curated by ChEMBL


Assay Description
Inhibition of HCV NS5B polymerase S282T mutant assessed as incorporation of [alpha32P]UTP into newly synthesized RNA by liquid scintillation counting

Antimicrob Agents Chemother 52: 458-64 (2008)


Article DOI: 10.1128/aac.01184-07
BindingDB Entry DOI: 10.7270/Q21N83Z9
More data for this
Ligand-Target Pair
RNA-directed RNA polymerase


(Hepacivirus C)		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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 2.20E+4n/an/an/an/an/an/an/an/a



Pharmasset, Inc.

Curated by ChEMBL


Assay Description
Inhibition of HCV NS5B polymerase S282T mutant assessed as incorporation of [alpha32P]UTP into newly synthesized RNA by liquid scintillation counting

Antimicrob Agents Chemother 52: 458-64 (2008)


Article DOI: 10.1128/aac.01184-07
BindingDB Entry DOI: 10.7270/Q21N83Z9
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 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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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 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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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 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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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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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
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50432235
PNG
(CHEMBL2347323)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1nc(c(Br)[nH]1)-c1ccc(cc1)N=[N+]=[N-] |r|
Show InChI InChI=1S/C20H24BrN7O3/c1-11(2)15(24-20(30)31-3)19(29)28-10-4-5-14(28)18-23-16(17(21)25-18)12-6-8-13(9-7-12)26-27-22/h6-9,11,14-15H,4-5,10H2,1-3H3,(H,23,25)(H,24,30)/t14-,15-/m0/s1
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n/an/a 1.50E+3n/an/an/an/an/an/a



Veterans Affairs Medical Center

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4

Bioorg Med Chem Lett 23: 2031-4 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.023
BindingDB Entry DOI: 10.7270/Q2833TDK
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
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50387086
PNG
(CHEMBL2047191)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1nc(c(F)[nH]1)-c1ccc(cc1)-c1ccc(cc1)-c1nc([nH]c1F)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C |r|
Show InChI InChI=1S/C40H48F2N8O6/c1-21(2)29(45-39(53)55-5)37(51)49-19-7-9-27(49)35-43-31(33(41)47-35)25-15-11-23(12-16-25)24-13-17-26(18-14-24)32-34(42)48-36(44-32)28-10-8-20-50(28)38(52)30(22(3)4)46-40(54)56-6/h11-18,21-22,27-30H,7-10,19-20H2,1-6H3,(H,43,47)(H,44,48)(H,45,53)(H,46,54)/t27-,28-,29-,30-/m0/s1
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n/an/a 3.10E+3n/an/an/an/an/an/a



Emory University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4

Bioorg Med Chem Lett 22: 4864-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.039
BindingDB Entry DOI: 10.7270/Q2CJ8FHP
More data for this
Ligand-Target Pair
Adenosine deaminase


(Homo sapiens (Human))		BDBM50356463
PNG
(CHEMBL1911841)
Show SMILES C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(N)nc(nc12)-n1ccnn1 |r|
Show InChI InChI=1S/C13H16N8O4/c1-13(24)8(23)6(4-22)25-11(13)20-5-15-7-9(14)17-12(18-10(7)20)21-3-2-16-19-21/h2-3,5-6,8,11,22-24H,4H2,1H3,(H2,14,17,18)/t6-,8-,11-,13-/m1/s1
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n/an/a 3.70E+3n/an/an/an/an/an/a



Emory University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of adenosine deaminase assessed as conversion of adenosine to inosine

Bioorg Med Chem Lett 21: 6788-92 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.034
BindingDB Entry DOI: 10.7270/Q29W0FWD
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))		BDBM50432236
PNG
(CHEMBL2347159)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1nc(c[nH]1)-c1ccc(cc1)N=[N+]=[N-] |r|
Show InChI InChI=1S/C20H25N7O3/c1-12(2)17(24-20(29)30-3)19(28)27-10-4-5-16(27)18-22-11-15(23-18)13-6-8-14(9-7-13)25-26-21/h6-9,11-12,16-17H,4-5,10H2,1-3H3,(H,22,23)(H,24,29)/t16-,17-/m0/s1
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n/an/a 5.10E+3n/an/an/an/an/an/a



Veterans Affairs Medical Center

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4

Bioorg Med Chem Lett 23: 2031-4 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.023
BindingDB Entry DOI: 10.7270/Q2833TDK
More data for this
Ligand-Target Pair
RNA-directed RNA polymerase


(Hepacivirus C)		BDBM50484706
PNG
(CHEMBL1950241)
Show SMILES COP(=O)(OC)OP(=O)(OC)OP(=O)(OC)OC[C@H]1O[C@@H](n2cc(F)c3c(N)ncnc23)[C@](C)(F)[C@@H]1O |r|
Show InChI InChI=1S/C16H25F2N4O12P3/c1-16(18)12(23)10(32-15(16)22-6-9(17)11-13(19)20-8-21-14(11)22)7-31-36(25,29-4)34-37(26,30-5)33-35(24,27-2)28-3/h6,8,10,12,15,23H,7H2,1-5H3,(H2,19,20,21)/t10-,12-,15-,16-,36?,37?/m1/s1
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n/an/a 6.00E+3n/an/an/an/an/an/a



RFS Pharma, LLC

Curated by ChEMBL


Assay Description
Inhibition of Hepatitis C virus NS5B Cdelta 21 RNA dependent RNA polymerase S282T mutant expressed in Escherichia coli BL21(DE3)

Bioorg Med Chem Lett 21: 7094-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.089
BindingDB Entry DOI: 10.7270/Q2C82D5R
More data for this
Ligand-Target Pair
RNA-directed RNA polymerase


(Hepacivirus C)		BDBM50484704
PNG
(CHEMBL1950242)
Show SMILES COP(=O)(OC)OP(=O)(OC)OP(=O)(OC)OC[C@H]1O[C@@H](n2ccc3c(N)nc(N)nc23)[C@](C)(F)[C@@H]1O |r|
Show InChI InChI=1S/C16H27FN5O12P3/c1-16(17)11(23)10(32-14(16)22-7-6-9-12(18)20-15(19)21-13(9)22)8-31-36(25,29-4)34-37(26,30-5)33-35(24,27-2)28-3/h6-7,10-11,14,23H,8H2,1-5H3,(H4,18,19,20,21)/t10-,11-,14-,16-,36?,37?/m1/s1
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n/an/a 6.00E+3n/an/an/an/an/an/a



RFS Pharma, LLC

Curated by ChEMBL


Assay Description
Inhibition of Hepatitis C virus NS5B Cdelta 21 RNA dependent RNA polymerase S282T mutant expressed in Escherichia coli BL21(DE3)

Bioorg Med Chem Lett 21: 7094-8 (2011)


Article DOI: 10.1016/j.bmcl.2011.09.089
BindingDB Entry DOI: 10.7270/Q2C82D5R
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50432234
PNG
(CHEMBL2347328)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1nc(c[nH]1)-c1ccc(cc1)-c1ccc(cc1)C(F)(F)F |r|
Show InChI InChI=1S/C27H29F3N4O3/c1-16(2)23(33-26(36)37-3)25(35)34-14-4-5-22(34)24-31-15-21(32-24)19-8-6-17(7-9-19)18-10-12-20(13-11-18)27(28,29)30/h6-13,15-16,22-23H,4-5,14H2,1-3H3,(H,31,32)(H,33,36)/t22-,23-/m0/s1
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n/an/a 6.50E+3n/an/an/an/an/an/a



Veterans Affairs Medical Center

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4

Bioorg Med Chem Lett 23: 2031-4 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.023
BindingDB Entry DOI: 10.7270/Q2833TDK
More data for this
Ligand-Target Pair
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
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50432233
PNG
(CHEMBL2347337)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1nc(c[nH]1)-c1ccc(cc1)-c1ccc(CO)cc1 |r|
Show InChI InChI=1S/C27H32N4O4/c1-17(2)24(30-27(34)35-3)26(33)31-14-4-5-23(31)25-28-15-22(29-25)21-12-10-20(11-13-21)19-8-6-18(16-32)7-9-19/h6-13,15,17,23-24,32H,4-5,14,16H2,1-3H3,(H,28,29)(H,30,34)/t23-,24-/m0/s1
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n/an/a 6.90E+3n/an/an/an/an/an/a



Veterans Affairs Medical Center

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4

Bioorg Med Chem Lett 23: 2031-4 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.023
BindingDB Entry DOI: 10.7270/Q2833TDK
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50387084
PNG
(BMS-790052 | DACLATASVIR)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1nc(c[nH]1)-c1ccc(cc1)-c1ccc(cc1)-c1c[nH]c(n1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C |r|
Show InChI InChI=1S/C40H50N8O6/c1-23(2)33(45-39(51)53-5)37(49)47-19-7-9-31(47)35-41-21-29(43-35)27-15-11-25(12-16-27)26-13-17-28(18-14-26)30-22-42-36(44-30)32-10-8-20-48(32)38(50)34(24(3)4)46-40(52)54-6/h11-18,21-24,31-34H,7-10,19-20H2,1-6H3,(H,41,43)(H,42,44)(H,45,51)(H,46,52)/t31-,32-,33-,34-/m0/s1
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n/an/a 7.20E+3n/an/an/an/an/an/a



Veterans Affairs Medical Center

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4

Bioorg Med Chem Lett 23: 2031-4 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.023
BindingDB Entry DOI: 10.7270/Q2833TDK
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50387084
PNG
(BMS-790052 | DACLATASVIR)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1nc(c[nH]1)-c1ccc(cc1)-c1ccc(cc1)-c1c[nH]c(n1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C |r|
Show InChI InChI=1S/C40H50N8O6/c1-23(2)33(45-39(51)53-5)37(49)47-19-7-9-31(47)35-41-21-29(43-35)27-15-11-25(12-16-27)26-13-17-28(18-14-26)30-22-42-36(44-30)32-10-8-20-48(32)38(50)34(24(3)4)46-40(52)54-6/h11-18,21-24,31-34H,7-10,19-20H2,1-6H3,(H,41,43)(H,42,44)(H,45,51)(H,46,52)/t31-,32-,33-,34-/m0/s1
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n/an/a 7.20E+3n/an/an/an/an/an/a



Emory University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4

Bioorg Med Chem Lett 22: 4864-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.039
BindingDB Entry DOI: 10.7270/Q2CJ8FHP
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
Neutrophil elastase


(Homo sapiens (Human))		BDBM50442864
PNG
(CHEMBL2441773)
Show SMILES CCCC(NC(=O)C1N(CC11CCCCC1)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1 |r|
Show InChI InChI=1S/C37H55N7O6/c1-5-12-25(28(45)33(48)40-24-15-16-24)41-34(49)30-37(17-10-7-11-18-37)22-44(30)35(50)29(36(2,3)4)43-32(47)27(23-13-8-6-9-14-23)42-31(46)26-21-38-19-20-39-26/h19-21,23-25,27,29-30H,5-18,22H2,1-4H3,(H,40,48)(H,41,49)(H,42,46)(H,43,47)/t25?,27-,29+,30?/m0/s1
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n/an/a 7.80E+3n/an/an/an/an/an/a



Emory University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human neutrophil elastase

Bioorg Med Chem Lett 23: 6325-30 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.068
BindingDB Entry DOI: 10.7270/Q2Z3213V
More data for this
Ligand-Target Pair
Neutrophil elastase


(Homo sapiens (Human))		BDBM50326056
PNG
((1S,3aR,6aS)-2-((S)-2-((S)-2-cyclohexyl-2-(pyrazin...)
Show SMILES CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1 |r|
Show InChI InChI=1S/C36H53N7O6/c1-5-10-25(29(44)34(48)39-23-15-16-23)40-33(47)28-24-14-9-13-22(24)20-43(28)35(49)30(36(2,3)4)42-32(46)27(21-11-7-6-8-12-21)41-31(45)26-19-37-17-18-38-26/h17-19,21-25,27-28,30H,5-16,20H2,1-4H3,(H,39,48)(H,40,47)(H,41,45)(H,42,46)/t22-,24-,25-,27-,28-,30+/m0/s1
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PubMed
n/an/a 8.00E+3n/an/an/an/an/an/a



Emory University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human neutrophil elastase

Bioorg Med Chem Lett 23: 6325-30 (2013)


Article DOI: 10.1016/j.bmcl.2013.09.068
BindingDB Entry DOI: 10.7270/Q2Z3213V
More data for this
Ligand-Target Pair
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