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Compile Data Set for Download or QSAR

Found 20 hits with Last Name = 'adjabeng' and Initial = 'g'   
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 polymerase (NS5B)


(Hepatitis C virus (HCV))
BDBM50300504
PNG
(CHEMBL574455 | N-({3-[(5S)-5-tert-butyl-1-[(4-fluo...)
Show SMILES CN(Cc1cccc2C(NS(=O)(=O)c12)=C1C(=O)[C@@H](N(Cc2ccc(F)cc2)C1=O)C(C)(C)C)S(N)(=O)=O
Show InChI InChI=1S/C24H27FN4O6S2/c1-24(2,3)22-20(30)18(23(31)29(22)12-14-8-10-16(25)11-9-14)19-17-7-5-6-15(13-28(4)37(26,34)35)21(17)36(32,33)27-19/h5-11,22,27H,12-13H2,1-4H3,(H2,26,34,35)/t22-/m1/s1
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n/an/a 1n/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of HSV1b con1 NS5B polymerase assessed as [3H]UTP incorporation into acid insoluble RNA product


Bioorg Med Chem Lett 19: 5652-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.022
BindingDB Entry DOI: 10.7270/Q2N016K0
More data for this
Ligand-Target Pair
RNA polymerase (NS5B)


(Hepatitis C virus (HCV))
BDBM50300503
PNG
(CHEMBL582995 | N-({3-[(5S)-5-tert-butyl-1-[(4-fluo...)
Show SMILES Cc1cc(CN2[C@H](C(=O)C(C3NS(=O)(=O)c4c3cccc4C=NS(N)(=O)=O)C2=O)C(C)(C)C)ccc1F
Show InChI InChI=1S/C24H27FN4O6S2/c1-13-10-14(8-9-17(13)25)12-29-22(24(2,3)4)20(30)18(23(29)31)19-16-7-5-6-15(11-27-37(26,34)35)21(16)36(32,33)28-19/h5-11,18-19,22,28H,12H2,1-4H3,(H2,26,34,35)/t18?,19?,22-/m1/s1
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Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of HSV1b con1 NS5B polymerase assessed as [3H]UTP incorporation into acid insoluble RNA product


Bioorg Med Chem Lett 19: 5652-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.022
BindingDB Entry DOI: 10.7270/Q2N016K0
More data for this
Ligand-Target Pair
RNA polymerase (NS5B)


(Hepatitis C virus (HCV))
BDBM50300497
PNG
(CHEMBL578433 | N-({3-[(5S)-5-tert-butyl-1-(4-fluor...)
Show SMILES CC(C)(C)[C@@H]1N(Cc2ccc(F)cc2)C(=O)C(C1=O)=C1NS(=O)(=O)c2c1cccc2CNS(C)(=O)=O
Show InChI InChI=1S/C24H26FN3O6S2/c1-24(2,3)22-20(29)18(23(30)28(22)13-14-8-10-16(25)11-9-14)19-17-7-5-6-15(12-26-35(4,31)32)21(17)36(33,34)27-19/h5-11,22,26-27H,12-13H2,1-4H3/t22-/m1/s1
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Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of HSV1b con1 NS5B polymerase assessed as [3H]UTP incorporation into acid insoluble RNA product


Bioorg Med Chem Lett 19: 5652-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.022
BindingDB Entry DOI: 10.7270/Q2N016K0
More data for this
Ligand-Target Pair
RNA polymerase (NS5B)


(Hepatitis C virus (HCV))
BDBM50300502
PNG
(CHEMBL572682 | N-({3-[(5S)-5-tert-butyl-1-[(4-fluo...)
Show SMILES CC(C)(C)[C@@H]1N(Cc2ccc(F)cc2)C(=O)C(C2NS(=O)(=O)c3c2cccc3C=NS(N)(=O)=O)C1=O
Show InChI InChI=1S/C23H25FN4O6S2/c1-23(2,3)21-19(29)17(22(30)28(21)12-13-7-9-15(24)10-8-13)18-16-6-4-5-14(11-26-36(25,33)34)20(16)35(31,32)27-18/h4-11,17-18,21,27H,12H2,1-3H3,(H2,25,33,34)/t17?,18?,21-/m1/s1
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n/an/a 3n/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of HSV1b con1 NS5B polymerase assessed as [3H]UTP incorporation into acid insoluble RNA product


Bioorg Med Chem Lett 19: 5652-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.022
BindingDB Entry DOI: 10.7270/Q2N016K0
More data for this
Ligand-Target Pair
RNA polymerase (NS5B)


(Hepatitis C virus (HCV))
BDBM50300498
PNG
(CHEMBL575777 | N-{3-[(S)-5-tert-Butyl-1-(4-fluoro-...)
Show SMILES Cc1cc(CN2[C@H](C(=O)C(C2=O)=C2NS(=O)(=O)c3c2cccc3CNS(C)(=O)=O)C(C)(C)C)ccc1F
Show InChI InChI=1S/C25H28FN3O6S2/c1-14-11-15(9-10-18(14)26)13-29-23(25(2,3)4)21(30)19(24(29)31)20-17-8-6-7-16(12-27-36(5,32)33)22(17)37(34,35)28-20/h6-11,23,27-28H,12-13H2,1-5H3/t23-/m1/s1
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n/an/a 4n/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of HSV1b con1 NS5B polymerase assessed as [3H]UTP incorporation into acid insoluble RNA product


Bioorg Med Chem Lett 19: 5652-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.022
BindingDB Entry DOI: 10.7270/Q2N016K0
More data for this
Ligand-Target Pair
RNA polymerase (NS5B)


(Hepatitis C virus (HCV))
BDBM50300499
PNG
((S)-5-tert-Butyl-1-(4-fluoro-benzyl)-4-hydroxy-3-[...)
Show SMILES CC(C)(C)[C@@H]1N(Cc2ccc(F)cc2)C(=O)C(C1=O)=C1NS(=O)(=O)c2c1cccc2CCS(C)(=O)=O
Show InChI InChI=1S/C25H27FN2O6S2/c1-25(2,3)23-21(29)19(24(30)28(23)14-15-8-10-17(26)11-9-15)20-18-7-5-6-16(12-13-35(4,31)32)22(18)36(33,34)27-20/h5-11,23,27H,12-14H2,1-4H3/t23-/m1/s1
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Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of HSV1b con1 NS5B polymerase assessed as [3H]UTP incorporation into acid insoluble RNA product


Bioorg Med Chem Lett 19: 5652-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.022
BindingDB Entry DOI: 10.7270/Q2N016K0
More data for this
Ligand-Target Pair
RNA polymerase (NS5B)


(Hepatitis C virus (HCV))
BDBM50300496
PNG
(CHEMBL577404 | N-{3-[(S)-5-tert-Butyl-1-(4-fluoro-...)
Show SMILES CC(C)(C)[C@@H]1N(Cc2ccc(F)cc2)C(=O)C(C1=O)=C1NS(=O)(=O)c2c1cccc2NS(C)(=O)=O
Show InChI InChI=1S/C23H24FN3O6S2/c1-23(2,3)21-19(28)17(22(29)27(21)12-13-8-10-14(24)11-9-13)18-15-6-5-7-16(25-34(4,30)31)20(15)35(32,33)26-18/h5-11,21,25-26H,12H2,1-4H3/t21-/m1/s1
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Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of HSV1b con1 NS5B polymerase assessed as [3H]UTP incorporation into acid insoluble RNA product


Bioorg Med Chem Lett 19: 5652-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.022
BindingDB Entry DOI: 10.7270/Q2N016K0
More data for this
Ligand-Target Pair
RNA polymerase (NS5B)


(Hepatitis C virus (HCV))
BDBM50300505
PNG
(CHEMBL572683 | N-{3-[(S)-5-tert-Butyl-1-(4-fluoro-...)
Show SMILES CN(Cc1cccc2C(NS(=O)(=O)c12)=C1C(=O)[C@@H](N(Cc2ccc(F)c(C)c2)C1=O)C(C)(C)C)S(C)(=O)=O
Show InChI InChI=1S/C26H30FN3O6S2/c1-15-12-16(10-11-19(15)27)13-30-24(26(2,3)4)22(31)20(25(30)32)21-18-9-7-8-17(14-29(5)37(6,33)34)23(18)38(35,36)28-21/h7-12,24,28H,13-14H2,1-6H3/t24-/m1/s1
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Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of HSV1b con1 NS5B polymerase assessed as [3H]UTP incorporation into acid insoluble RNA product


Bioorg Med Chem Lett 19: 5652-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.022
BindingDB Entry DOI: 10.7270/Q2N016K0
More data for this
Ligand-Target Pair
RNA polymerase (NS5B)


(Hepatitis C virus (HCV))
BDBM50300501
PNG
(CHEMBL573175 | {3-[(S)-5-tert-Butyl-1-(4-fluoro-be...)
Show SMILES CC(C)(C)[C@@H]1N(Cc2ccc(F)cc2)C(=O)C(C1=O)=C1NS(=O)(=O)c2c1cccc2OCS(N)(=O)=O
Show InChI InChI=1S/C23H24FN3O7S2/c1-23(2,3)21-19(28)17(22(29)27(21)11-13-7-9-14(24)10-8-13)18-15-5-4-6-16(34-12-35(25,30)31)20(15)36(32,33)26-18/h4-10,21,26H,11-12H2,1-3H3,(H2,25,30,31)/t21-/m1/s1
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n/an/a 6n/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of HSV1b con1 NS5B polymerase assessed as [3H]UTP incorporation into acid insoluble RNA product


Bioorg Med Chem Lett 19: 5652-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.022
BindingDB Entry DOI: 10.7270/Q2N016K0
More data for this
Ligand-Target Pair
RNA polymerase (NS5B)


(Hepatitis C virus (HCV))
BDBM50300500
PNG
((S)-5-tert-Butyl-1-(4-fluoro-benzyl)-4-hydroxy-3-(...)
Show SMILES CC(C)(C)[C@@H]1N(Cc2ccc(F)cc2)C(=O)C(C1=O)=C1NS(=O)(=O)c2c1cccc2OCS(C)(=O)=O
Show InChI InChI=1S/C24H25FN2O7S2/c1-24(2,3)22-20(28)18(23(29)27(22)12-14-8-10-15(25)11-9-14)19-16-6-5-7-17(34-13-35(4,30)31)21(16)36(32,33)26-19/h5-11,22,26H,12-13H2,1-4H3/t22-/m1/s1
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n/an/a 9n/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of HSV1b con1 NS5B polymerase assessed as [3H]UTP incorporation into acid insoluble RNA product


Bioorg Med Chem Lett 19: 5652-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.022
BindingDB Entry DOI: 10.7270/Q2N016K0
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lyn


(Homo sapiens (Human))
BDBM50349213
PNG
(CHEMBL1808264)
Show SMILES CC(C)c1nc(c(s1)-c1ccnc(Nc2ccc(nc2)N2CCOCC2)n1)-c1ccc(F)c(NS(=O)(=O)c2c(F)cccc2F)c1
Show InChI InChI=1S/C31H28F3N7O3S2/c1-18(2)30-39-27(19-6-8-21(32)25(16-19)40-46(42,43)29-22(33)4-3-5-23(29)34)28(45-30)24-10-11-35-31(38-24)37-20-7-9-26(36-17-20)41-12-14-44-15-13-41/h3-11,16-18,40H,12-15H2,1-2H3,(H,35,37,38)
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GlaxoSmithKline Oncology CEDD

Curated by ChEMBL


Assay Description
Inhibition of Lyn


Bioorg Med Chem Lett 21: 4436-40 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.021
BindingDB Entry DOI: 10.7270/Q2Q240KZ
More data for this
Ligand-Target Pair
RNA polymerase (NS5B)


(Hepatitis C virus (HCV))
BDBM30491
PNG
(1,1-dioxoisothiazole analog., 35)
Show SMILES CN(Cc1cccc2C(NS(=O)(=O)c12)=C1C(=O)[C@@H](N(Cc2ccc(F)c(Cl)c2)C1=O)C(C)(C)C)S(C)(=O)=O
Show InChI InChI=1S/C25H27ClFN3O6S2/c1-25(2,3)23-21(31)19(24(32)30(23)12-14-9-10-18(27)17(26)11-14)20-16-8-6-7-15(13-29(4)37(5,33)34)22(16)38(35,36)28-20/h6-11,23,28H,12-13H2,1-5H3/t23-/m1/s1
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Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of HSV1b con1 NS5B polymerase assessed as [3H]UTP incorporation into acid insoluble RNA product


Bioorg Med Chem Lett 19: 5652-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.022
BindingDB Entry DOI: 10.7270/Q2N016K0
More data for this
Ligand-Target Pair
Nuclear receptor coactivator 1


(Homo sapiens)
BDBM50349213
PNG
(CHEMBL1808264)
Show SMILES CC(C)c1nc(c(s1)-c1ccnc(Nc2ccc(nc2)N2CCOCC2)n1)-c1ccc(F)c(NS(=O)(=O)c2c(F)cccc2F)c1
Show InChI InChI=1S/C31H28F3N7O3S2/c1-18(2)30-39-27(19-6-8-21(32)25(16-19)40-46(42,43)29-22(33)4-3-5-23(29)34)28(45-30)24-10-11-35-31(38-24)37-20-7-9-26(36-17-20)41-12-14-44-15-13-41/h3-11,16-18,40H,12-15H2,1-2H3,(H,35,37,38)
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GlaxoSmithKline Oncology CEDD

Curated by ChEMBL


Assay Description
Inhibition of Src1


Bioorg Med Chem Lett 21: 4436-40 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.021
BindingDB Entry DOI: 10.7270/Q2Q240KZ
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-4 (HER4)


(Homo sapiens (Human))
BDBM50349213
PNG
(CHEMBL1808264)
Show SMILES CC(C)c1nc(c(s1)-c1ccnc(Nc2ccc(nc2)N2CCOCC2)n1)-c1ccc(F)c(NS(=O)(=O)c2c(F)cccc2F)c1
Show InChI InChI=1S/C31H28F3N7O3S2/c1-18(2)30-39-27(19-6-8-21(32)25(16-19)40-46(42,43)29-22(33)4-3-5-23(29)34)28(45-30)24-10-11-35-31(38-24)37-20-7-9-26(36-17-20)41-12-14-44-15-13-41/h3-11,16-18,40H,12-15H2,1-2H3,(H,35,37,38)
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GlaxoSmithKline Oncology CEDD

Curated by ChEMBL


Assay Description
Inhibition of ErbB4


Bioorg Med Chem Lett 21: 4436-40 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.021
BindingDB Entry DOI: 10.7270/Q2Q240KZ
More data for this
Ligand-Target Pair
SRC


(Homo sapiens (human))
BDBM50349213
PNG
(CHEMBL1808264)
Show SMILES CC(C)c1nc(c(s1)-c1ccnc(Nc2ccc(nc2)N2CCOCC2)n1)-c1ccc(F)c(NS(=O)(=O)c2c(F)cccc2F)c1
Show InChI InChI=1S/C31H28F3N7O3S2/c1-18(2)30-39-27(19-6-8-21(32)25(16-19)40-46(42,43)29-22(33)4-3-5-23(29)34)28(45-30)24-10-11-35-31(38-24)37-20-7-9-26(36-17-20)41-12-14-44-15-13-41/h3-11,16-18,40H,12-15H2,1-2H3,(H,35,37,38)
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GlaxoSmithKline Oncology CEDD

Curated by ChEMBL


Assay Description
Inhibition of Lck


Bioorg Med Chem Lett 21: 4436-40 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.021
BindingDB Entry DOI: 10.7270/Q2Q240KZ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (human))
BDBM50349213
PNG
(CHEMBL1808264)
Show SMILES CC(C)c1nc(c(s1)-c1ccnc(Nc2ccc(nc2)N2CCOCC2)n1)-c1ccc(F)c(NS(=O)(=O)c2c(F)cccc2F)c1
Show InChI InChI=1S/C31H28F3N7O3S2/c1-18(2)30-39-27(19-6-8-21(32)25(16-19)40-46(42,43)29-22(33)4-3-5-23(29)34)28(45-30)24-10-11-35-31(38-24)37-20-7-9-26(36-17-20)41-12-14-44-15-13-41/h3-11,16-18,40H,12-15H2,1-2H3,(H,35,37,38)
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GlaxoSmithKline Oncology CEDD

Curated by ChEMBL


Assay Description
Inhibition of Btk


Bioorg Med Chem Lett 21: 4436-40 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.021
BindingDB Entry DOI: 10.7270/Q2Q240KZ
More data for this
Ligand-Target Pair
TGF-beta receptor type I


(Homo sapiens)
BDBM50349213
PNG
(CHEMBL1808264)
Show SMILES CC(C)c1nc(c(s1)-c1ccnc(Nc2ccc(nc2)N2CCOCC2)n1)-c1ccc(F)c(NS(=O)(=O)c2c(F)cccc2F)c1
Show InChI InChI=1S/C31H28F3N7O3S2/c1-18(2)30-39-27(19-6-8-21(32)25(16-19)40-46(42,43)29-22(33)4-3-5-23(29)34)28(45-30)24-10-11-35-31(38-24)37-20-7-9-26(36-17-20)41-12-14-44-15-13-41/h3-11,16-18,40H,12-15H2,1-2H3,(H,35,37,38)
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GlaxoSmithKline Oncology CEDD

Curated by ChEMBL


Assay Description
Inhibition of ALK5


Bioorg Med Chem Lett 21: 4436-40 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.021
BindingDB Entry DOI: 10.7270/Q2Q240KZ
More data for this
Ligand-Target Pair
Activin receptor type-2B


(Homo sapiens)
BDBM50349213
PNG
(CHEMBL1808264)
Show SMILES CC(C)c1nc(c(s1)-c1ccnc(Nc2ccc(nc2)N2CCOCC2)n1)-c1ccc(F)c(NS(=O)(=O)c2c(F)cccc2F)c1
Show InChI InChI=1S/C31H28F3N7O3S2/c1-18(2)30-39-27(19-6-8-21(32)25(16-19)40-46(42,43)29-22(33)4-3-5-23(29)34)28(45-30)24-10-11-35-31(38-24)37-20-7-9-26(36-17-20)41-12-14-44-15-13-41/h3-11,16-18,40H,12-15H2,1-2H3,(H,35,37,38)
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n/an/a 10n/an/an/an/an/an/a



GlaxoSmithKline Oncology CEDD

Curated by ChEMBL


Assay Description
Inhibition of ACTR-2B


Bioorg Med Chem Lett 21: 4436-40 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.021
BindingDB Entry DOI: 10.7270/Q2Q240KZ
More data for this
Ligand-Target Pair
RNA polymerase (NS5B)


(Hepatitis C virus (HCV))
BDBM50300506
PNG
((S)-5-tert-Butyl-3-[7-(1,1-dioxo-1lambda*6*-[1,2]t...)
Show SMILES CC(C)(C)[C@@H]1N(Cc2ccc(F)cc2)C(=O)C(C1=O)=C1NS(=O)(=O)c2c1cccc2CN1CCCCS1(=O)=O
Show InChI InChI=1S/C27H30FN3O6S2/c1-27(2,3)25-23(32)21(26(33)31(25)15-17-9-11-19(28)12-10-17)22-20-8-6-7-18(24(20)39(36,37)29-22)16-30-13-4-5-14-38(30,34)35/h6-12,25,29H,4-5,13-16H2,1-3H3/t25-/m1/s1
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n/an/a 12n/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of HSV1b con1 NS5B polymerase assessed as [3H]UTP incorporation into acid insoluble RNA product


Bioorg Med Chem Lett 19: 5652-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.022
BindingDB Entry DOI: 10.7270/Q2N016K0
More data for this
Ligand-Target Pair
RNA polymerase (NS5B)


(Hepatitis C virus (HCV))
BDBM50300495
PNG
(CHEMBL572718 | N-{3-[(S)-5-tert-Butyl-1-(4-fluoro-...)
Show SMILES CC(C)(C)[C@@H]1N(Cc2ccc(F)cc2)C(=O)C(C1=O)=C1NS(=O)(=O)c2cc(CNS(C)(=O)=O)ccc12
Show InChI InChI=1S/C24H26FN3O6S2/c1-24(2,3)22-21(29)19(23(30)28(22)13-14-5-8-16(25)9-6-14)20-17-10-7-15(12-26-35(4,31)32)11-18(17)36(33,34)27-20/h5-11,22,26-27H,12-13H2,1-4H3/t22-/m1/s1
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n/an/a 43n/an/an/an/an/an/a



Roche Palo Alto LLC

Curated by ChEMBL


Assay Description
Inhibition of HSV1b con1 NS5B polymerase assessed as [3H]UTP incorporation into acid insoluble RNA product


Bioorg Med Chem Lett 19: 5652-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.08.022
BindingDB Entry DOI: 10.7270/Q2N016K0
More data for this
Ligand-Target Pair