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Compile Data Set for Download or QSAR

Found 106 hits with Last Name = 'hilgenkamp' and Initial = 'r'   
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
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))		BDBM50426601
PNG
(CHEMBL2325895)
Show SMILES CC(C)(C)[C@@H](NC(=O)c1c[nH]c2ncc(nc12)C1CC1)C(=O)N1CC(C1)C#N |r|
Show InChI InChI=1S/C20H24N6O2/c1-20(2,3)16(19(28)26-9-11(6-21)10-26)25-18(27)13-7-22-17-15(13)24-14(8-23-17)12-4-5-12/h7-8,11-12,16H,4-5,9-10H2,1-3H3,(H,22,23)(H,25,27)/t16-/m0/s1
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n/an/a 0.260n/an/an/an/an/an/a



Hoffmann-La Roche

Curated by ChEMBL


Assay Description
Inhibition of JAK3 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured afte...

J Med Chem 56: 345-56 (2013)


Article DOI: 10.1021/jm301646k
BindingDB Entry DOI: 10.7270/Q2Q241JX
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))		BDBM50426599
PNG
(CHEMBL2325898)
Show SMILES O=C(N[C@H](C1CC1)C(=O)N1CC[C@@H](C1)C#N)c1c[nH]c2ncc(nc12)C1CC1 |r|
Show InChI InChI=1S/C20H22N6O2/c21-7-11-5-6-26(10-11)20(28)16(13-3-4-13)25-19(27)14-8-22-18-17(14)24-15(9-23-18)12-1-2-12/h8-9,11-13,16H,1-6,10H2,(H,22,23)(H,25,27)/t11-,16-/m1/s1
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n/an/a 0.440n/an/an/an/an/an/a



Hoffmann-La Roche

Curated by ChEMBL


Assay Description
Inhibition of JAK3 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured afte...

J Med Chem 56: 345-56 (2013)


Article DOI: 10.1021/jm301646k
BindingDB Entry DOI: 10.7270/Q2Q241JX
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM50426607
PNG
(CHEMBL2325897)
Show SMILES O=C(N[C@H](C1CC1)C(=O)N1CC[C@H](C1)C#N)c1c[nH]c2ncc(nc12)C1CC1 |r|
Show InChI InChI=1S/C20H22N6O2/c21-7-11-5-6-26(10-11)20(28)16(13-3-4-13)25-19(27)14-8-22-18-17(14)24-15(9-23-18)12-1-2-12/h8-9,11-13,16H,1-6,10H2,(H,22,23)(H,25,27)/t11-,16+/m0/s1
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n/an/a 0.470n/an/an/an/an/an/a



Hoffmann-La Roche

Curated by ChEMBL


Assay Description
Inhibition of JAK1 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured afte...

J Med Chem 56: 345-56 (2013)


Article DOI: 10.1021/jm301646k
BindingDB Entry DOI: 10.7270/Q2Q241JX
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))		BDBM50426599
PNG
(CHEMBL2325898)
Show SMILES O=C(N[C@H](C1CC1)C(=O)N1CC[C@@H](C1)C#N)c1c[nH]c2ncc(nc12)C1CC1 |r|
Show InChI InChI=1S/C20H22N6O2/c21-7-11-5-6-26(10-11)20(28)16(13-3-4-13)25-19(27)14-8-22-18-17(14)24-15(9-23-18)12-1-2-12/h8-9,11-13,16H,1-6,10H2,(H,22,23)(H,25,27)/t11-,16-/m1/s1
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n/an/a 0.5n/an/an/an/an/an/a



Hoffmann-La Roche

Curated by ChEMBL


Assay Description
Inhibition of JAK2 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured afte...

J Med Chem 56: 345-56 (2013)


Article DOI: 10.1021/jm301646k
BindingDB Entry DOI: 10.7270/Q2Q241JX
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM50426599
PNG
(CHEMBL2325898)
Show SMILES O=C(N[C@H](C1CC1)C(=O)N1CC[C@@H](C1)C#N)c1c[nH]c2ncc(nc12)C1CC1 |r|
Show InChI InChI=1S/C20H22N6O2/c21-7-11-5-6-26(10-11)20(28)16(13-3-4-13)25-19(27)14-8-22-18-17(14)24-15(9-23-18)12-1-2-12/h8-9,11-13,16H,1-6,10H2,(H,22,23)(H,25,27)/t11-,16-/m1/s1
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n/an/a 0.590n/an/an/an/an/an/a



Hoffmann-La Roche

Curated by ChEMBL


Assay Description
Inhibition of JAK1 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured afte...

J Med Chem 56: 345-56 (2013)


Article DOI: 10.1021/jm301646k
BindingDB Entry DOI: 10.7270/Q2Q241JX
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))		BDBM50426601
PNG
(CHEMBL2325895)
Show SMILES CC(C)(C)[C@@H](NC(=O)c1c[nH]c2ncc(nc12)C1CC1)C(=O)N1CC(C1)C#N |r|
Show InChI InChI=1S/C20H24N6O2/c1-20(2,3)16(19(28)26-9-11(6-21)10-26)25-18(27)13-7-22-17-15(13)24-14(8-23-17)12-4-5-12/h7-8,11-12,16H,4-5,9-10H2,1-3H3,(H,22,23)(H,25,27)/t16-/m0/s1
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n/an/a 0.800n/an/an/an/an/an/a



Hoffmann-La Roche

Curated by ChEMBL


Assay Description
Inhibition of JAK2 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured afte...

J Med Chem 56: 345-56 (2013)


Article DOI: 10.1021/jm301646k
BindingDB Entry DOI: 10.7270/Q2Q241JX
More data for this
Ligand-Target Pair
Genome polyprotein


(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 |r,w:14.16|
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
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))		BDBM50426606
PNG
(CHEMBL2325903)
Show SMILES C[C@H](NC(=O)c1c[nH]c2ncc(nc12)C1CC1)C(C)(C)C |r|
Show InChI InChI=1S/C16H22N4O/c1-9(16(2,3)4)19-15(21)11-7-17-14-13(11)20-12(8-18-14)10-5-6-10/h7-10H,5-6H2,1-4H3,(H,17,18)(H,19,21)/t9-/m0/s1
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n/an/a 1.40n/an/an/an/an/an/a



Hoffmann-La Roche

Curated by ChEMBL


Assay Description
Inhibition of JAK3 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured afte...

J Med Chem 56: 345-56 (2013)


Article DOI: 10.1021/jm301646k
BindingDB Entry DOI: 10.7270/Q2Q241JX
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM50193995
PNG
(3-((3R,4R)-4-methyl-3-(methyl(7H-pyrrolo[2,3-d]pyr...)
Show SMILES C[C@@H]1CCN(C[C@@H]1N(C)c1ncnc2[nH]ccc12)C(=O)CC#N |r|
Show InChI InChI=1S/C16H20N6O/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20)/t11-,13+/m1/s1
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n/an/a 1.60n/an/an/an/an/an/a



Hoffmann-La Roche

Curated by ChEMBL


Assay Description
Inhibition of JAK1 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured afte...

J Med Chem 56: 345-56 (2013)


Article DOI: 10.1021/jm301646k
BindingDB Entry DOI: 10.7270/Q2Q241JX
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))		BDBM50426604
PNG
(CHEMBL2325906)
Show SMILES C[C@H](NC(=O)c1c[nH]c2ncc(nc12)C1CC1)C(C)(C)C#N |r|
Show InChI InChI=1S/C16H19N5O/c1-9(16(2,3)8-17)20-15(22)11-6-18-14-13(11)21-12(7-19-14)10-4-5-10/h6-7,9-10H,4-5H2,1-3H3,(H,18,19)(H,20,22)/t9-/m0/s1
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n/an/a 1.80n/an/an/an/an/an/a



Hoffmann-La Roche

Curated by ChEMBL


Assay Description
Inhibition of JAK3 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured afte...

J Med Chem 56: 345-56 (2013)


Article DOI: 10.1021/jm301646k
BindingDB Entry DOI: 10.7270/Q2Q241JX
More data for this
Ligand-Target Pair
Genome polyprotein


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



Roche Palo Alto LLC

Curated by ChEMBL


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

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


Article DOI: 10.1016/j.bmcl.2009.08.023
BindingDB Entry DOI: 10.7270/Q2T72HJM
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))		BDBM50193995
PNG
(3-((3R,4R)-4-methyl-3-(methyl(7H-pyrrolo[2,3-d]pyr...)
Show SMILES C[C@@H]1CCN(C[C@@H]1N(C)c1ncnc2[nH]ccc12)C(=O)CC#N |r|
Show InChI InChI=1S/C16H20N6O/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20)/t11-,13+/m1/s1
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n/an/a 2.20n/an/an/an/an/an/a



Hoffmann-La Roche

Curated by ChEMBL


Assay Description
Inhibition of JAK3 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured afte...

J Med Chem 56: 345-56 (2013)


Article DOI: 10.1021/jm301646k
BindingDB Entry DOI: 10.7270/Q2Q241JX
More data for this
Ligand-Target Pair
Genome polyprotein


(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 |r,w:21.22|
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
Genome polyprotein


(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 |r,w:28.30|
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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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
Genome polyprotein


(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 |r,w:16.17|
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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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
Genome polyprotein


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



Roche Palo Alto LLC

Curated by ChEMBL


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

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


Article DOI: 10.1016/j.bmcl.2009.08.023
BindingDB Entry DOI: 10.7270/Q2T72HJM
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))		BDBM50426601
PNG
(CHEMBL2325895)
Show SMILES CC(C)(C)[C@@H](NC(=O)c1c[nH]c2ncc(nc12)C1CC1)C(=O)N1CC(C1)C#N |r|
Show InChI InChI=1S/C20H24N6O2/c1-20(2,3)16(19(28)26-9-11(6-21)10-26)25-18(27)13-7-22-17-15(13)24-14(8-23-17)12-4-5-12/h7-8,11-12,16H,4-5,9-10H2,1-3H3,(H,22,23)(H,25,27)/t16-/m0/s1
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n/an/a 3.20n/an/an/an/an/an/a



Hoffmann-La Roche

Curated by ChEMBL


Assay Description
Inhibition of JAK1 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured afte...

J Med Chem 56: 345-56 (2013)


Article DOI: 10.1021/jm301646k
BindingDB Entry DOI: 10.7270/Q2Q241JX
More data for this
Ligand-Target Pair
Genome polyprotein


(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 |r,w:16.17|
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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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
Genome polyprotein


(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 |r,w:9.8|
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
Genome polyprotein


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

Curated by ChEMBL


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

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


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


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



Roche Palo Alto LLC

Curated by ChEMBL


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

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


Article DOI: 10.1016/j.bmcl.2009.08.023
BindingDB Entry DOI: 10.7270/Q2T72HJM
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))		BDBM50193995
PNG
(3-((3R,4R)-4-methyl-3-(methyl(7H-pyrrolo[2,3-d]pyr...)
Show SMILES C[C@@H]1CCN(C[C@@H]1N(C)c1ncnc2[nH]ccc12)C(=O)CC#N |r|
Show InChI InChI=1S/C16H20N6O/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20)/t11-,13+/m1/s1
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n/an/a 4n/an/an/an/an/an/a



Hoffmann-La Roche

Curated by ChEMBL


Assay Description
Inhibition of JAK2 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured afte...

J Med Chem 56: 345-56 (2013)


Article DOI: 10.1021/jm301646k
BindingDB Entry DOI: 10.7270/Q2Q241JX
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Genome polyprotein


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



Roche Palo Alto LLC

Curated by ChEMBL


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

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


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


(Hepatitis C virus (HCV))		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 |r,w:14.16|
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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n/an/a 5n/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
Genome polyprotein


(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 |r,w:16.17|
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
Genome polyprotein


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

Curated by ChEMBL


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

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


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


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



Roche Palo Alto LLC

Curated by ChEMBL


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

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


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


(Hepatitis C virus (HCV))		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 |r,w:16.17|
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
Genome polyprotein


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



Roche Palo Alto LLC

Curated by ChEMBL


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

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


Article DOI: 10.1016/j.bmcl.2009.08.023
BindingDB Entry DOI: 10.7270/Q2T72HJM
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))		BDBM50426616
PNG
(CHEMBL2325899)
Show SMILES CC(C)[C@H](C)NC(=O)c1c[nH]c2ncc(nc12)C1CC1 |r|
Show InChI InChI=1S/C15H20N4O/c1-8(2)9(3)18-15(20)11-6-16-14-13(11)19-12(7-17-14)10-4-5-10/h6-10H,4-5H2,1-3H3,(H,16,17)(H,18,20)/t9-/m0/s1
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n/an/a 7.80n/an/an/an/an/an/a



Hoffmann-La Roche

Curated by ChEMBL


Assay Description
Inhibition of JAK3 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured afte...

J Med Chem 56: 345-56 (2013)


Article DOI: 10.1021/jm301646k
BindingDB Entry DOI: 10.7270/Q2Q241JX
More data for this
Ligand-Target Pair
Genome polyprotein


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



Roche Palo Alto LLC

Curated by ChEMBL


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

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


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


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



Roche Palo Alto LLC

Curated by ChEMBL


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

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


Article DOI: 10.1016/j.bmcl.2009.08.023
BindingDB Entry DOI: 10.7270/Q2T72HJM
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))		BDBM50426602
PNG
(CHEMBL2325894)
Show SMILES C[C@@H](NC(=O)c1c[nH]c2ncc(nc12)C1CC1)C(=O)N1CC(C1)C#N |r|
Show InChI InChI=1S/C17H18N6O2/c1-9(17(25)23-7-10(4-18)8-23)21-16(24)12-5-19-15-14(12)22-13(6-20-15)11-2-3-11/h5-6,9-11H,2-3,7-8H2,1H3,(H,19,20)(H,21,24)/t9-/m1/s1
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n/an/a 8.20n/an/an/an/an/an/a



Hoffmann-La Roche

Curated by ChEMBL


Assay Description
Inhibition of JAK3 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured afte...

J Med Chem 56: 345-56 (2013)


Article DOI: 10.1021/jm301646k
BindingDB Entry DOI: 10.7270/Q2Q241JX
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))		BDBM50426615
PNG
(CHEMBL2325900)
Show SMILES CC(NC(=O)c1c[nH]c2ncc(nc12)C1CC1)C1CC1
Show InChI InChI=1S/C15H18N4O/c1-8(9-2-3-9)18-15(20)11-6-16-14-13(11)19-12(7-17-14)10-4-5-10/h6-10H,2-5H2,1H3,(H,16,17)(H,18,20)
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n/an/a 8.60n/an/an/an/an/an/a



Hoffmann-La Roche

Curated by ChEMBL


Assay Description
Inhibition of JAK3 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured afte...

J Med Chem 56: 345-56 (2013)


Article DOI: 10.1021/jm301646k
BindingDB Entry DOI: 10.7270/Q2Q241JX
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))		BDBM50426603
PNG
(CHEMBL2325912)
Show SMILES C[C@@H](NC(=O)c1c[nH]c2ncc(nc12)C1CC1)C(=O)N1CCC(C1)C#N |r|
Show InChI InChI=1S/C18H20N6O2/c1-10(18(26)24-5-4-11(6-19)9-24)22-17(25)13-7-20-16-15(13)23-14(8-21-16)12-2-3-12/h7-8,10-12H,2-5,9H2,1H3,(H,20,21)(H,22,25)/t10-,11?/m1/s1
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n/an/a 8.70n/an/an/an/an/an/a



Hoffmann-La Roche

Curated by ChEMBL


Assay Description
Inhibition of JAK3 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured afte...

J Med Chem 56: 345-56 (2013)


Article DOI: 10.1021/jm301646k
BindingDB Entry DOI: 10.7270/Q2Q241JX
More data for this
Ligand-Target Pair
Genome polyprotein


(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 |r,w:16.17|
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
Genome polyprotein


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



Roche Palo Alto LLC

Curated by ChEMBL


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

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


Article DOI: 10.1016/j.bmcl.2009.08.023
BindingDB Entry DOI: 10.7270/Q2T72HJM
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))		BDBM50426617
PNG
(CHEMBL2325902)
Show SMILES CC[C@H](C)NC(=O)c1c[nH]c2ncc(nc12)C1CC1 |r|
Show InChI InChI=1S/C14H18N4O/c1-3-8(2)17-14(19)10-6-15-13-12(10)18-11(7-16-13)9-4-5-9/h6-9H,3-5H2,1-2H3,(H,15,16)(H,17,19)/t8-/m0/s1
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n/an/a 9.60n/an/an/an/an/an/a



Hoffmann-La Roche

Curated by ChEMBL


Assay Description
Inhibition of JAK3 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured afte...

J Med Chem 56: 345-56 (2013)


Article DOI: 10.1021/jm301646k
BindingDB Entry DOI: 10.7270/Q2Q241JX
More data for this
Ligand-Target Pair
Genome polyprotein


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



Roche Palo Alto LLC

Curated by ChEMBL


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

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


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


(Hepatitis C virus (HCV))		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 |r,w:14.16|
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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n/an/a 10n/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
Genome polyprotein


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



Roche Palo Alto LLC

Curated by ChEMBL


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

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


Article DOI: 10.1016/j.bmcl.2009.08.023
BindingDB Entry DOI: 10.7270/Q2T72HJM
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))		BDBM50426604
PNG
(CHEMBL2325906)
Show SMILES C[C@H](NC(=O)c1c[nH]c2ncc(nc12)C1CC1)C(C)(C)C#N |r|
Show InChI InChI=1S/C16H19N5O/c1-9(16(2,3)8-17)20-15(22)11-6-18-14-13(11)21-12(7-19-14)10-4-5-10/h6-7,9-10H,4-5H2,1-3H3,(H,18,19)(H,20,22)/t9-/m0/s1
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n/an/a 11n/an/an/an/an/an/a



Hoffmann-La Roche

Curated by ChEMBL


Assay Description
Inhibition of JAK2 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured afte...

J Med Chem 56: 345-56 (2013)


Article DOI: 10.1021/jm301646k
BindingDB Entry DOI: 10.7270/Q2Q241JX
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))		BDBM50426606
PNG
(CHEMBL2325903)
Show SMILES C[C@H](NC(=O)c1c[nH]c2ncc(nc12)C1CC1)C(C)(C)C |r|
Show InChI InChI=1S/C16H22N4O/c1-9(16(2,3)4)19-15(21)11-7-17-14-13(11)20-12(8-18-14)10-5-6-10/h7-10H,5-6H2,1-4H3,(H,17,18)(H,19,21)/t9-/m0/s1
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n/an/a 11n/an/an/an/an/an/a



Hoffmann-La Roche

Curated by ChEMBL


Assay Description
Inhibition of JAK2 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured afte...

J Med Chem 56: 345-56 (2013)


Article DOI: 10.1021/jm301646k
BindingDB Entry DOI: 10.7270/Q2Q241JX
More data for this
Ligand-Target Pair
Genome polyprotein


(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 |r,w:16.17|
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
Genome polyprotein


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



Roche Palo Alto LLC

Curated by ChEMBL


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

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


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


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



Roche Palo Alto LLC

Curated by ChEMBL


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

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


Article DOI: 10.1016/j.bmcl.2009.08.023
BindingDB Entry DOI: 10.7270/Q2T72HJM
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))		BDBM50426605
PNG
(CHEMBL2325904)
Show SMILES C[C@H](NC(=O)c1c[nH]c2ncc(nc12)C1CC1)C(C)(C)O |r|
Show InChI InChI=1S/C15H20N4O2/c1-8(15(2,3)21)18-14(20)10-6-16-13-12(10)19-11(7-17-13)9-4-5-9/h6-9,21H,4-5H2,1-3H3,(H,16,17)(H,18,20)/t8-/m0/s1
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n/an/a 17n/an/an/an/an/an/a



Hoffmann-La Roche

Curated by ChEMBL


Assay Description
Inhibition of JAK3 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured afte...

J Med Chem 56: 345-56 (2013)


Article DOI: 10.1021/jm301646k
BindingDB Entry DOI: 10.7270/Q2Q241JX
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))		BDBM50426614
PNG
(CHEMBL2325905)
Show SMILES C[C@@H](NC(=O)c1c[nH]c2ncc(nc12)C1CC1)C(C)(C)O |r|
Show InChI InChI=1S/C15H20N4O2/c1-8(15(2,3)21)18-14(20)10-6-16-13-12(10)19-11(7-17-13)9-4-5-9/h6-9,21H,4-5H2,1-3H3,(H,16,17)(H,18,20)/t8-/m1/s1
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n/an/a 19n/an/an/an/an/an/a



Hoffmann-La Roche

Curated by ChEMBL


Assay Description
Inhibition of JAK3 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured afte...

J Med Chem 56: 345-56 (2013)


Article DOI: 10.1021/jm301646k
BindingDB Entry DOI: 10.7270/Q2Q241JX
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))		BDBM50426615
PNG
(CHEMBL2325900)
Show SMILES CC(NC(=O)c1c[nH]c2ncc(nc12)C1CC1)C1CC1
Show InChI InChI=1S/C15H18N4O/c1-8(9-2-3-9)18-15(20)11-6-16-14-13(11)19-12(7-17-14)10-4-5-10/h6-10H,2-5H2,1H3,(H,16,17)(H,18,20)
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n/an/a 22n/an/an/an/an/an/a



Hoffmann-La Roche

Curated by ChEMBL


Assay Description
Inhibition of JAK2 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured afte...

J Med Chem 56: 345-56 (2013)


Article DOI: 10.1021/jm301646k
BindingDB Entry DOI: 10.7270/Q2Q241JX
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))		BDBM50426603
PNG
(CHEMBL2325912)
Show SMILES C[C@@H](NC(=O)c1c[nH]c2ncc(nc12)C1CC1)C(=O)N1CCC(C1)C#N |r|
Show InChI InChI=1S/C18H20N6O2/c1-10(18(26)24-5-4-11(6-19)9-24)22-17(25)13-7-20-16-15(13)23-14(8-21-16)12-2-3-12/h7-8,10-12H,2-5,9H2,1H3,(H,20,21)(H,22,25)/t10-,11?/m1/s1
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n/an/a 23n/an/an/an/an/an/a



Hoffmann-La Roche

Curated by ChEMBL


Assay Description
Inhibition of JAK2 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEYYTVKD incubated for 10 mins prior to substrate addition measured afte...

J Med Chem 56: 345-56 (2013)


Article DOI: 10.1021/jm301646k
BindingDB Entry DOI: 10.7270/Q2Q241JX
More data for this
Ligand-Target Pair
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