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Compile Data Set for Download or QSAR

Found 116 hits with Last Name = 'kissinger' and Initial = 'cr'   
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
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))
BDBM50408099
PNG
(CHEMBL57087)
Show SMILES CC1(CNC(=O)N2CCCC[C@H]2C(=O)OCCCCc2ccccc2)CCCCC1
Show InChI InChI=1S/C25H38N2O3/c1-25(16-8-3-9-17-25)20-26-24(29)27-18-10-6-15-22(27)23(28)30-19-11-7-14-21-12-4-2-5-13-21/h2,4-5,12-13,22H,3,6-11,14-20H2,1H3,(H,26,29)/t22-/m0/s1
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120n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Apparent inhibition constant of Wild-type human recombinant FK506 binding protein 12


J Med Chem 39: 1872-84 (1996)


Article DOI: 10.1021/jm950798a
BindingDB Entry DOI: 10.7270/Q2CZ38C2
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))
BDBM50408102
PNG
(CHEMBL55646)
Show SMILES CC(C)(C)CNC(=O)N1CCCC[C@H]1C(=O)OCCCCc1ccccc1
Show InChI InChI=1S/C22H34N2O3/c1-22(2,3)17-23-21(26)24-15-9-7-14-19(24)20(25)27-16-10-8-13-18-11-5-4-6-12-18/h4-6,11-12,19H,7-10,13-17H2,1-3H3,(H,23,26)/t19-/m0/s1
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150n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Apparent inhibition constant of Wild-type human recombinant FK506 binding protein 12


J Med Chem 39: 1872-84 (1996)


Article DOI: 10.1021/jm950798a
BindingDB Entry DOI: 10.7270/Q2CZ38C2
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))
BDBM50408104
PNG
(CHEMBL292238)
Show SMILES CC1(CNC(=O)N2CCCC[C@H]2C(=O)OCc2cccc(Oc3ccccc3)c2)CCCCC1
Show InChI InChI=1S/C28H36N2O4/c1-28(16-7-3-8-17-28)21-29-27(32)30-18-9-6-15-25(30)26(31)33-20-22-11-10-14-24(19-22)34-23-12-4-2-5-13-23/h2,4-5,10-14,19,25H,3,6-9,15-18,20-21H2,1H3,(H,29,32)/t25-/m0/s1
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200n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Apparent inhibition constant of Wild-type human recombinant FK506 binding protein 12


J Med Chem 39: 1872-84 (1996)


Article DOI: 10.1021/jm950798a
BindingDB Entry DOI: 10.7270/Q2CZ38C2
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))
BDBM50408110
PNG
(CHEMBL293284)
Show SMILES CC(C)(C)CNC(=O)N1CCCC[C@H]1C(=O)OCc1cccc(Oc2ccccc2)c1
Show InChI InChI=1S/C25H32N2O4/c1-25(2,3)18-26-24(29)27-15-8-7-14-22(27)23(28)30-17-19-10-9-13-21(16-19)31-20-11-5-4-6-12-20/h4-6,9-13,16,22H,7-8,14-15,17-18H2,1-3H3,(H,26,29)/t22-/m0/s1
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220n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Apparent inhibition constant of Wild-type human recombinant FK506 binding protein 12


J Med Chem 39: 1872-84 (1996)


Article DOI: 10.1021/jm950798a
BindingDB Entry DOI: 10.7270/Q2CZ38C2
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))
BDBM50408096
PNG
(CHEMBL301025)
Show SMILES CC(C)(C)CNC(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccccc1)c1ccccc1
Show InChI InChI=1S/C27H36N2O3/c1-27(2,3)20-28-26(31)29-19-11-10-16-23(29)25(30)32-24(22-14-8-5-9-15-22)18-17-21-12-6-4-7-13-21/h4-9,12-15,23-24H,10-11,16-20H2,1-3H3,(H,28,31)/t23-,24+/m0/s1
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350n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Apparent inhibition constant of Wild-type human recombinant FK506 binding protein 12


J Med Chem 39: 1872-84 (1996)


Article DOI: 10.1021/jm950798a
BindingDB Entry DOI: 10.7270/Q2CZ38C2
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))
BDBM50408101
PNG
(CHEMBL293519)
Show SMILES COc1cccc(CCCOC(=O)[C@@H]2CCCCN2C(=O)NCC(C)(C)C)c1
Show InChI InChI=1S/C22H34N2O4/c1-22(2,3)16-23-21(26)24-13-6-5-12-19(24)20(25)28-14-8-10-17-9-7-11-18(15-17)27-4/h7,9,11,15,19H,5-6,8,10,12-14,16H2,1-4H3,(H,23,26)/t19-/m0/s1
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370n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Apparent inhibition constant of Wild-type human recombinant FK506 binding protein 12


J Med Chem 39: 1872-84 (1996)


Article DOI: 10.1021/jm950798a
BindingDB Entry DOI: 10.7270/Q2CZ38C2
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))
BDBM50408094
PNG
(CHEMBL59256)
Show SMILES COc1cc(CCCOC(=O)[C@@H]2CCCCN2C(=O)NCC(C)(C)C)cc(OC)c1OC
Show InChI InChI=1S/C24H38N2O6/c1-24(2,3)16-25-23(28)26-12-8-7-11-18(26)22(27)32-13-9-10-17-14-19(29-4)21(31-6)20(15-17)30-5/h14-15,18H,7-13,16H2,1-6H3,(H,25,28)/t18-/m0/s1
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390n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Apparent inhibition constant of Wild-type human recombinant FK506 binding protein 12


J Med Chem 39: 1872-84 (1996)


Article DOI: 10.1021/jm950798a
BindingDB Entry DOI: 10.7270/Q2CZ38C2
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))
BDBM50408105
PNG
(CHEMBL294146)
Show SMILES CC1(CNC(=O)N2CCCC[C@H]2C(=O)OCc2ccccc2)CCCCC1
Show InChI InChI=1S/C22H32N2O3/c1-22(13-7-3-8-14-22)17-23-21(26)24-15-9-6-12-19(24)20(25)27-16-18-10-4-2-5-11-18/h2,4-5,10-11,19H,3,6-9,12-17H2,1H3,(H,23,26)/t19-/m0/s1
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550n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Apparent inhibition constant of Wild-type human recombinant FK506 binding protein 12


J Med Chem 39: 1872-84 (1996)


Article DOI: 10.1021/jm950798a
BindingDB Entry DOI: 10.7270/Q2CZ38C2
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))
BDBM50408100
PNG
(CHEMBL57674)
Show SMILES CC1(CNC(=O)N2CCCC[C@H]2C(=O)OCc2ccccc2)CCCC1
Show InChI InChI=1S/C21H30N2O3/c1-21(12-6-7-13-21)16-22-20(25)23-14-8-5-11-18(23)19(24)26-15-17-9-3-2-4-10-17/h2-4,9-10,18H,5-8,11-16H2,1H3,(H,22,25)/t18-/m0/s1
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570n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Apparent inhibition constant of Wild-type human recombinant FK506 binding protein 12


J Med Chem 39: 1872-84 (1996)


Article DOI: 10.1021/jm950798a
BindingDB Entry DOI: 10.7270/Q2CZ38C2
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))
BDBM50408103
PNG
(CHEMBL293294)
Show SMILES CC(C)(C)CNC(=O)N1CCCC[C@H]1C(=O)OCc1ccccc1
Show InChI InChI=1S/C19H28N2O3/c1-19(2,3)14-20-18(23)21-12-8-7-11-16(21)17(22)24-13-15-9-5-4-6-10-15/h4-6,9-10,16H,7-8,11-14H2,1-3H3,(H,20,23)/t16-/m0/s1
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790n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Apparent inhibition constant of Wild-type human recombinant FK506 binding protein 12


J Med Chem 39: 1872-84 (1996)


Article DOI: 10.1021/jm950798a
BindingDB Entry DOI: 10.7270/Q2CZ38C2
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))
BDBM50408107
PNG
(CHEMBL56789)
Show SMILES O=C(NCc1ccccc1)N1CCCC[C@H]1C(=O)OCc1ccccc1
Show InChI InChI=1S/C21H24N2O3/c24-20(26-16-18-11-5-2-6-12-18)19-13-7-8-14-23(19)21(25)22-15-17-9-3-1-4-10-17/h1-6,9-12,19H,7-8,13-16H2,(H,22,25)/t19-/m0/s1
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6.50E+3n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Apparent inhibition constant of Wild-type human recombinant FK506 binding protein 12


J Med Chem 39: 1872-84 (1996)


Article DOI: 10.1021/jm950798a
BindingDB Entry DOI: 10.7270/Q2CZ38C2
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))
BDBM50408097
PNG
(CHEMBL56270)
Show SMILES CC(=C)CNC(=O)N1CCCC[C@H]1C(=O)OCc1ccccc1
Show InChI InChI=1S/C18H24N2O3/c1-14(2)12-19-18(22)20-11-7-6-10-16(20)17(21)23-13-15-8-4-3-5-9-15/h3-5,8-9,16H,1,6-7,10-13H2,2H3,(H,19,22)/t16-/m0/s1
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7.20E+3n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Apparent inhibition constant of Wild-type human recombinant FK506 binding protein 12


J Med Chem 39: 1872-84 (1996)


Article DOI: 10.1021/jm950798a
BindingDB Entry DOI: 10.7270/Q2CZ38C2
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))
BDBM50408109
PNG
(CHEMBL54055)
Show SMILES CC(C)(CO)CNC(=O)N1CCCC[C@H]1C(=O)OCc1ccccc1
Show InChI InChI=1S/C19H28N2O4/c1-19(2,14-22)13-20-18(24)21-11-7-6-10-16(21)17(23)25-12-15-8-4-3-5-9-15/h3-5,8-9,16,22H,6-7,10-14H2,1-2H3,(H,20,24)/t16-/m0/s1
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8.40E+3n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Apparent inhibition constant of Wild-type human recombinant FK506 binding protein 12


J Med Chem 39: 1872-84 (1996)


Article DOI: 10.1021/jm950798a
BindingDB Entry DOI: 10.7270/Q2CZ38C2
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))
BDBM50408106
PNG
(CHEMBL56927)
Show SMILES O=C(OCc1ccccc1)[C@@H]1CCC[C@H]2CCN(Cc3ccccc3)C(=O)N12
Show InChI InChI=1S/C23H26N2O3/c26-22(28-17-19-10-5-2-6-11-19)21-13-7-12-20-14-15-24(23(27)25(20)21)16-18-8-3-1-4-9-18/h1-6,8-11,20-21H,7,12-17H2/t20-,21-/m0/s1
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1.40E+4n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Apparent inhibition constant of Wild-type human recombinant FK506 binding protein 12


J Med Chem 39: 1872-84 (1996)


Article DOI: 10.1021/jm950798a
BindingDB Entry DOI: 10.7270/Q2CZ38C2
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))
BDBM50408098
PNG
(CHEMBL298828)
Show SMILES CCCN1CC[C@@H]2CCC[C@H](N2C1=O)C(=O)OCc1ccccc1
Show InChI InChI=1S/C19H26N2O3/c1-2-12-20-13-11-16-9-6-10-17(21(16)19(20)23)18(22)24-14-15-7-4-3-5-8-15/h3-5,7-8,16-17H,2,6,9-14H2,1H3/t16-,17-/m0/s1
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2.40E+4n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Apparent inhibition constant of Wild-type human recombinant FK506 binding protein 12


J Med Chem 39: 1872-84 (1996)


Article DOI: 10.1021/jm950798a
BindingDB Entry DOI: 10.7270/Q2CZ38C2
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))
BDBM50408095
PNG
(CHEMBL292166)
Show SMILES COC(=O)[C@@H]1CCC[C@H]2CCN(Cc3ccccc3)C(=O)N12
Show InChI InChI=1S/C17H22N2O3/c1-22-16(20)15-9-5-8-14-10-11-18(17(21)19(14)15)12-13-6-3-2-4-7-13/h2-4,6-7,14-15H,5,8-12H2,1H3/t14-,15-/m0/s1
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6.70E+4n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Apparent inhibition constant of Wild-type human recombinant FK506 binding protein 12


J Med Chem 39: 1872-84 (1996)


Article DOI: 10.1021/jm950798a
BindingDB Entry DOI: 10.7270/Q2CZ38C2
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))
BDBM50408108
PNG
(CHEMBL299276)
Show SMILES CCCN1CC[C@@H]2CCC[C@H](N2C1=O)C(=O)OC
Show InChI InChI=1S/C13H22N2O3/c1-3-8-14-9-7-10-5-4-6-11(12(16)18-2)15(10)13(14)17/h10-11H,3-9H2,1-2H3/t10-,11-/m0/s1
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8.30E+4n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Apparent inhibition constant of Wild-type human recombinant FK506 binding protein 12


J Med Chem 39: 1872-84 (1996)


Article DOI: 10.1021/jm950798a
BindingDB Entry DOI: 10.7270/Q2CZ38C2
More data for this
Ligand-Target Pair
Non-structural protein 5B (NS5B)


(Hepatitis C virus genotype 1b (isolate BK) (HCV))
BDBM30458
PNG
(benzothiazine-containing analog, 3b)
Show SMILES CCC(C)(C)CCn1nc(-c2cccs2)c(O)c(C2=Nc3ccc(NS(C)(=O)=O)cc3S(=O)(=O)C2)c1=O |t:19|
Show InChI InChI=1S/C24H28N4O6S3/c1-5-24(2,3)10-11-28-23(30)20(22(29)21(26-28)18-7-6-12-35-18)17-14-37(33,34)19-13-15(27-36(4,31)32)8-9-16(19)25-17/h6-9,12-13,27,29H,5,10-11,14H2,1-4H3
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n/an/a<10n/a 2.70n/an/a7.528



Anadys Pharmaceuticals



Assay Description
Assays were performed in a 96-well streptavidin-coated Flash-Plate using enzyme, RNA substrate, and [alpha-33P]GTP/GTP with inhibitor concentration v...


Bioorg Med Chem Lett 18: 4628-32 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.014
BindingDB Entry DOI: 10.7270/Q2T43RFH
More data for this
Ligand-Target Pair
Non-structural protein 5B (NS5B)


(Hepatitis C virus genotype 1b (isolate BK) (HCV))
BDBM30448
PNG
(benzothiazine-containing analog, 3a | pyridazin-3-...)
Show SMILES CC(C)CCn1nc(-c2cccs2)c(O)c(C2=Nc3ccc(NS(C)(=O)=O)cc3S(=O)(=O)C2)c1=O |t:17|
Show InChI InChI=1S/C22H24N4O6S3/c1-13(2)8-9-26-22(28)19(21(27)20(24-26)17-5-4-10-33-17)16-12-35(31,32)18-11-14(25-34(3,29)30)6-7-15(18)23-16/h4-7,10-11,13,25,27H,8-9,12H2,1-3H3
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n/an/a<10n/a 1.10n/an/a7.528



Anadys Pharmaceuticals



Assay Description
Assays were performed in a 96-well streptavidin-coated Flash-Plate using enzyme, RNA substrate, and [alpha-33P]GTP/GTP with inhibitor concentration v...


Bioorg Med Chem Lett 18: 4628-32 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.014
BindingDB Entry DOI: 10.7270/Q2T43RFH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Non-structural protein 5B (NS5B)


(Hepatitis C virus genotype 1b (isolate BK) (HCV))
BDBM30452
PNG
(Hexahydro-pyrrolo[1,2-b]pyridazin-2-one, 3 | hexah...)
Show SMILES CC(C)(C)CCN1N2CCCC2C(=O)C(C2=Nc3ccc(NS(C)(=O)=O)cc3S(=O)(=O)N2)C1=O |t:16|
Show InChI InChI=1S/C21H29N5O6S2/c1-21(2,3)9-11-26-20(28)17(18(27)15-6-5-10-25(15)26)19-22-14-8-7-13(23-33(4,29)30)12-16(14)34(31,32)24-19/h7-8,12,15,17,23H,5-6,9-11H2,1-4H3,(H,22,24)
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n/an/a<10n/a 34n/an/a7.528



Anadys Pharmaceuticals



Assay Description
Assays were performed in a 96-well streptavidin-coated Flash-Plate using enzyme, RNA substrate, and [alpha-33P]GTP/GTP with inhibitor concentration v...


Bioorg Med Chem Lett 18: 5002-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.08.017
BindingDB Entry DOI: 10.7270/Q2XW4H5X
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Non-structural protein 5B (NS5B)


(Hepatitis C virus genotype 1b (isolate BK) (HCV))
BDBM30450
PNG
(hexahydro-pyrrolo[1,2-b]pyridazin-2-one, 4a)
Show SMILES CS(=O)(=O)Nc1ccc2N=C(NS(=O)(=O)c2c1)C1C(=O)C2CCCN2N(Cc2ccc(F)cc2)C1=O |c:9|
Show InChI InChI=1S/C22H22FN5O6S2/c1-35(31,32)25-15-8-9-16-18(11-15)36(33,34)26-21(24-16)19-20(29)17-3-2-10-27(17)28(22(19)30)12-13-4-6-14(23)7-5-13/h4-9,11,17,19,25H,2-3,10,12H2,1H3,(H,24,26)
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n/an/a<10n/a 190n/an/a7.528



Anadys Pharmaceuticals



Assay Description
Assays were performed in a 96-well streptavidin-coated Flash-Plate using enzyme, RNA substrate, and [alpha-33P]GTP/GTP with inhibitor concentration v...


Bioorg Med Chem Lett 18: 5002-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.08.017
BindingDB Entry DOI: 10.7270/Q2XW4H5X
More data for this
Ligand-Target Pair
Non-structural protein 5B (NS5B)


(Hepatitis C virus genotype 1b (isolate BK) (HCV))
BDBM30418
PNG
(BMCL185002 Compound 3a | BMCL19451 Compound 2 | py...)
Show SMILES CS(=O)(=O)Nc1ccc2N=C(NS(=O)(=O)c2c1)c1c(O)c2cccn2n(Cc2ccc(F)cc2)c1=O |c:9|
Show InChI InChI=1S/C22H18FN5O6S2/c1-35(31,32)25-15-8-9-16-18(11-15)36(33,34)26-21(24-16)19-20(29)17-3-2-10-27(17)28(22(19)30)12-13-4-6-14(23)7-5-13/h2-11,25,29H,12H2,1H3,(H,24,26)
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n/an/a<10n/a 12n/an/a7.528



Anadys Pharmaceuticals



Assay Description
Assays were performed in a 96-well streptavidin-coated Flash-Plate using enzyme, RNA substrate, and [alpha-33P]GTP/GTP with inhibitor concentration v...


Bioorg Med Chem Lett 18: 5002-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.08.017
BindingDB Entry DOI: 10.7270/Q2XW4H5X
More data for this
Ligand-Target Pair
Non-structural protein 5B (NS5B)


(Hepatitis C virus genotype 1b (isolate BK) (HCV))
BDBM30448
PNG
(benzothiazine-containing analog, 3a | pyridazin-3-...)
Show SMILES CC(C)CCn1nc(-c2cccs2)c(O)c(C2=Nc3ccc(NS(C)(=O)=O)cc3S(=O)(=O)C2)c1=O |t:17|
Show InChI InChI=1S/C22H24N4O6S3/c1-13(2)8-9-26-22(28)19(21(27)20(24-26)17-5-4-10-33-17)16-12-35(31,32)18-11-14(25-34(3,29)30)6-7-15(18)23-16/h4-7,10-11,13,25,27H,8-9,12H2,1-3H3
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n/an/a<10n/a 11n/an/a7.528



Anadys Pharmaceuticals



Assay Description
Assays were performed in a 96-well streptavidin-coated Flash-Plate using enzyme, RNA substrate, and [alpha-33P]GTP/GTP with inhibitor concentration v...


Bioorg Med Chem Lett 18: 5002-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.08.017
BindingDB Entry DOI: 10.7270/Q2XW4H5X
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Non-structural protein 5B (NS5B)


(Hepatitis C virus genotype 1b (isolate BK) (HCV))
BDBM30407
PNG
(5-hydroxy- 3(2H)-pyridazinone, 2 | BMCL185002 Comp...)
Show SMILES CC(C)CCn1nc(-c2cccs2)c(O)c(C2=Nc3ccc(NS(C)(=O)=O)cc3S(=O)(=O)N2)c1=O |t:17|
Show InChI InChI=1S/C21H23N5O6S3/c1-12(2)8-9-26-21(28)17(19(27)18(23-26)15-5-4-10-33-15)20-22-14-7-6-13(24-34(3,29)30)11-16(14)35(31,32)25-20/h4-7,10-12,24,27H,8-9H2,1-3H3,(H,22,25)
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n/an/a<10n/a 5n/an/a7.528



Anadys Pharmaceuticals



Assay Description
Assays were performed in a 96-well streptavidin-coated Flash-Plate using enzyme, RNA substrate, and [alpha-33P]GTP/GTP with inhibitor concentration v...


Bioorg Med Chem Lett 18: 5002-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.08.017
BindingDB Entry DOI: 10.7270/Q2XW4H5X
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Non-structural protein 5B (NS5B)


(Hepatitis C virus genotype 1b (isolate BK) (HCV))
BDBM30418
PNG
(BMCL185002 Compound 3a | BMCL19451 Compound 2 | py...)
Show SMILES CS(=O)(=O)Nc1ccc2N=C(NS(=O)(=O)c2c1)c1c(O)c2cccn2n(Cc2ccc(F)cc2)c1=O |c:9|
Show InChI InChI=1S/C22H18FN5O6S2/c1-35(31,32)25-15-8-9-16-18(11-15)36(33,34)26-21(24-16)19-20(29)17-3-2-10-27(17)28(22(19)30)12-13-4-6-14(23)7-5-13/h2-11,25,29H,12H2,1H3,(H,24,26)
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n/an/a<10n/a 12n/an/a7.528



Anadys Pharmaceuticals



Assay Description
Assays were performed in a 96-well streptavidin-coated Flash-Plate using enzyme, RNA substrate, and [alpha-33P]GTP/GTP with inhibitor concentration v...


Bioorg Med Chem Lett 18: 3616-21 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.066
BindingDB Entry DOI: 10.7270/Q26D5R9N
More data for this
Ligand-Target Pair
Non-structural protein 5B (NS5B)


(Hepatitis C virus genotype 1b (isolate BK) (HCV))
BDBM30415
PNG
(pyrrolo[1,2-b]pyridazin-2-one analog., 3h)
Show SMILES CC(C)(C)CCn1n2cccc2c(O)c(C2=Nc3ccc(NS(C)(=O)=O)cc3S(=O)(=O)N2)c1=O |t:16|
Show InChI InChI=1S/C21H25N5O6S2/c1-21(2,3)9-11-26-20(28)17(18(27)15-6-5-10-25(15)26)19-22-14-8-7-13(23-33(4,29)30)12-16(14)34(31,32)24-19/h5-8,10,12,23,27H,9,11H2,1-4H3,(H,22,24)
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n/an/a<10n/a 5n/an/a7.528



Anadys Pharmaceuticals



Assay Description
Assays were performed in a 96-well streptavidin-coated Flash-Plate using enzyme, RNA substrate, and [alpha-33P]GTP/GTP with inhibitor concentration v...


Bioorg Med Chem Lett 18: 3616-21 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.066
BindingDB Entry DOI: 10.7270/Q26D5R9N
More data for this
Ligand-Target Pair
Non-structural protein 5B (NS5B)


(Hepatitis C virus genotype 1b (isolate BK) (HCV))
BDBM30407
PNG
(5-hydroxy- 3(2H)-pyridazinone, 2 | BMCL185002 Comp...)
Show SMILES CC(C)CCn1nc(-c2cccs2)c(O)c(C2=Nc3ccc(NS(C)(=O)=O)cc3S(=O)(=O)N2)c1=O |t:17|
Show InChI InChI=1S/C21H23N5O6S3/c1-12(2)8-9-26-21(28)17(19(27)18(23-26)15-5-4-10-33-15)20-22-14-7-6-13(24-34(3,29)30)11-16(14)35(31,32)25-20/h4-7,10-12,24,27H,8-9H2,1-3H3,(H,22,25)
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n/an/a<10n/a 5n/an/a7.528



Anadys Pharmaceuticals



Assay Description
Assays were performed in a 96-well streptavidin-coated Flash-Plate using enzyme, RNA substrate, and [alpha-33P]GTP/GTP with inhibitor concentration v...


Bioorg Med Chem Lett 18: 3616-21 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.066
BindingDB Entry DOI: 10.7270/Q26D5R9N
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Non-structural protein 5B (NS5B)


(Hepatitis C virus genotype 1b (isolate BK) (HCV))
BDBM30410
PNG
(pyrrolo[1,2-b]pyridazin-2-one analog., 3c)
Show SMILES CC(C)CCn1n2cccc2c(O)c(C2=Nc3ccc(NS(C)(=O)=O)cc3S(=O)(=O)N2)c1=O |t:15|
Show InChI InChI=1S/C20H23N5O6S2/c1-12(2)8-10-25-20(27)17(18(26)15-5-4-9-24(15)25)19-21-14-7-6-13(22-32(3,28)29)11-16(14)33(30,31)23-19/h4-7,9,11-12,22,26H,8,10H2,1-3H3,(H,21,23)
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n/an/a<10n/a 8.5n/an/a7.528



Anadys Pharmaceuticals



Assay Description
Assays were performed in a 96-well streptavidin-coated Flash-Plate using enzyme, RNA substrate, and [alpha-33P]GTP/GTP with inhibitor concentration v...


Bioorg Med Chem Lett 18: 3616-21 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.066
BindingDB Entry DOI: 10.7270/Q26D5R9N
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Non-structural protein 5B (NS5B)


(Hepatitis C virus genotype 1b (isolate BK) (HCV))
BDBM30490
PNG
(1,1-dioxoisothiazole analog., 34)
Show SMILES CC(C)(C)[C@@H]1N(Cc2ccc(F)c(Cl)c2)C(=O)C(C1=O)=C1NS(=O)(=O)c2c1cccc2CNS(C)(=O)=O |r,w:17.18|
Show InChI InChI=1S/C24H25ClFN3O6S2/c1-24(2,3)22-20(30)18(23(31)29(22)12-13-8-9-17(26)16(25)10-13)19-15-7-5-6-14(11-27-36(4,32)33)21(15)37(34,35)28-19/h5-10,22,27-28H,11-12H2,1-4H3/t22-/m1/s1
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n/an/a<10n/a 70n/an/a7.528



Anadys Pharmaceuticals



Assay Description
Assays were performed in a 96-well streptavidin-coated Flash-Plate using enzyme, RNA substrate, and [alpha-33P]GTP/GTP with inhibitor concentration v...


Bioorg Med Chem Lett 18: 4181-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.083
BindingDB Entry DOI: 10.7270/Q2PC30Q5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Non-structural protein 5B (NS5B)


(Hepatitis C virus genotype 1b (isolate BK) (HCV))
BDBM30466
PNG
(benzothiazine-containing analog, 4a)
Show SMILES CC(C)(C)CCn1n2cccc2c(O)c(C2=Nc3ccc(NS(C)(=O)=O)cc3S(=O)(=O)C2)c1=O |t:16|
Show InChI InChI=1S/C22H26N4O6S2/c1-22(2,3)9-11-26-21(28)19(20(27)17-6-5-10-25(17)26)16-13-34(31,32)18-12-14(24-33(4,29)30)7-8-15(18)23-16/h5-8,10,12,24,27H,9,11,13H2,1-4H3
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n/an/a<10n/a 1.5n/an/a7.528



Anadys Pharmaceuticals



Assay Description
Assays were performed in a 96-well streptavidin-coated Flash-Plate using enzyme, RNA substrate, and [alpha-33P]GTP/GTP with inhibitor concentration v...


Bioorg Med Chem Lett 18: 4628-32 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.014
BindingDB Entry DOI: 10.7270/Q2T43RFH
More data for this
Ligand-Target Pair
Non-structural protein 5B (NS5B)


(Hepatitis C virus genotype 1b (isolate BK) (HCV))
BDBM30451
PNG
(hexahydro-pyrrolo[1,2-b]pyridazin-2-one, 4b)
Show SMILES CC(C)CCN1N2CCCC2C(=O)C(C2=Nc3ccc(NS(C)(=O)=O)cc3S(=O)(=O)N2)C1=O |t:15|
Show InChI InChI=1S/C20H27N5O6S2/c1-12(2)8-10-25-20(27)17(18(26)15-5-4-9-24(15)25)19-21-14-7-6-13(22-32(3,28)29)11-16(14)33(30,31)23-19/h6-7,11-12,15,17,22H,4-5,8-10H2,1-3H3,(H,21,23)
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n/an/a 12n/a 160n/an/a7.528



Anadys Pharmaceuticals



Assay Description
Assays were performed in a 96-well streptavidin-coated Flash-Plate using enzyme, RNA substrate, and [alpha-33P]GTP/GTP with inhibitor concentration v...


Bioorg Med Chem Lett 18: 5002-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.08.017
BindingDB Entry DOI: 10.7270/Q2XW4H5X
More data for this
Ligand-Target Pair
Non-structural protein 5B (NS5B)


(Hepatitis C virus genotype 1b (isolate BK) (HCV))
BDBM30460
PNG
(benzothiazine-containing analog, 3d)
Show SMILES CS(=O)(=O)Nc1ccc2N=C(CS(=O)(=O)c2c1)c1c(O)c(nn(CC2CC2)c1=O)-c1cccs1 |c:9|
Show InChI InChI=1S/C21H20N4O6S3/c1-33(28,29)24-13-6-7-14-17(9-13)34(30,31)11-15(22-14)18-20(26)19(16-3-2-8-32-16)23-25(21(18)27)10-12-4-5-12/h2-3,6-9,12,24,26H,4-5,10-11H2,1H3
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n/an/a 15n/a 3.5n/an/a7.528



Anadys Pharmaceuticals



Assay Description
Assays were performed in a 96-well streptavidin-coated Flash-Plate using enzyme, RNA substrate, and [alpha-33P]GTP/GTP with inhibitor concentration v...


Bioorg Med Chem Lett 18: 4628-32 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.014
BindingDB Entry DOI: 10.7270/Q2T43RFH
More data for this
Ligand-Target Pair
Non-structural protein 5B (NS5B)


(Hepatitis C virus genotype 1b (isolate BK) (HCV))
BDBM30456
PNG
(hexahydro-1H-pyrido[1,2-b]pyridazin-2-one, 4g)
Show SMILES CS(=O)(=O)Nc1ccc2N=C(NS(=O)(=O)c2c1)C1C(=O)C2CCCCN2N(Cc2ccc(F)cc2)C1=O |c:9|
Show InChI InChI=1S/C23H24FN5O6S2/c1-36(32,33)26-16-9-10-17-19(12-16)37(34,35)27-22(25-17)20-21(30)18-4-2-3-11-28(18)29(23(20)31)13-14-5-7-15(24)8-6-14/h5-10,12,18,20,26H,2-4,11,13H2,1H3,(H,25,27)
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n/an/a 16n/a 300n/an/a7.528



Anadys Pharmaceuticals



Assay Description
Assays were performed in a 96-well streptavidin-coated Flash-Plate using enzyme, RNA substrate, and [alpha-33P]GTP/GTP with inhibitor concentration v...


Bioorg Med Chem Lett 18: 5002-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.08.017
BindingDB Entry DOI: 10.7270/Q2XW4H5X
More data for this
Ligand-Target Pair
Non-structural protein 5B (NS5B)


(Hepatitis C virus genotype 1b (isolate BK) (HCV))
BDBM30495
PNG
(1,1-dioxoisothiazole analog., 39)
Show SMILES CC(C)(C)CCN1[C@H](C(=O)C(C1=O)=C1NS(=O)(=O)c2c1cccc2CNS(C)(=O)=O)C(C)(C)C |r,w:10.9|
Show InChI InChI=1S/C23H33N3O6S2/c1-22(2,3)11-12-26-20(23(4,5)6)18(27)16(21(26)28)17-15-10-8-9-14(13-24-33(7,29)30)19(15)34(31,32)25-17/h8-10,20,24-25H,11-13H2,1-7H3/t20-/m1/s1
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n/an/a 18n/a 350n/an/a7.528



Anadys Pharmaceuticals



Assay Description
Assays were performed in a 96-well streptavidin-coated Flash-Plate using enzyme, RNA substrate, and [alpha-33P]GTP/GTP with inhibitor concentration v...


Bioorg Med Chem Lett 18: 4181-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.083
BindingDB Entry DOI: 10.7270/Q2PC30Q5
More data for this
Ligand-Target Pair
Non-structural protein 5B (NS5B)


(Hepatitis C virus genotype 1b (isolate BK) (HCV))
BDBM30461
PNG
(benzothiazine-containing analog, 3e)
Show SMILES CS(=O)(=O)Nc1ccc2N=C(CS(=O)(=O)c2c1)c1c(O)c(nn(Cc2ccccc2)c1=O)-c1cccs1 |c:9|
Show InChI InChI=1S/C24H20N4O6S3/c1-36(31,32)27-16-9-10-17-20(12-16)37(33,34)14-18(25-17)21-23(29)22(19-8-5-11-35-19)26-28(24(21)30)13-15-6-3-2-4-7-15/h2-12,27,29H,13-14H2,1H3
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n/an/a 18n/a 36n/an/a7.528



Anadys Pharmaceuticals



Assay Description
Assays were performed in a 96-well streptavidin-coated Flash-Plate using enzyme, RNA substrate, and [alpha-33P]GTP/GTP with inhibitor concentration v...


Bioorg Med Chem Lett 18: 4628-32 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.014
BindingDB Entry DOI: 10.7270/Q2T43RFH
More data for this
Ligand-Target Pair
Non-structural protein 5B (NS5B)


(Hepatitis C virus genotype 1b (isolate BK) (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 23n/a 90n/an/a7.528



Anadys Pharmaceuticals



Assay Description
Assays were performed in a 96-well streptavidin-coated Flash-Plate using enzyme, RNA substrate, and [alpha-33P]GTP/GTP with inhibitor concentration v...


Bioorg Med Chem Lett 18: 4181-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.083
BindingDB Entry DOI: 10.7270/Q2PC30Q5
More data for this
Ligand-Target Pair
Non-structural protein 5B (NS5B)


(Hepatitis C virus genotype 1b (isolate BK) (HCV))
BDBM30419
PNG
(pyrrolo[1,2-b]pyridazin-2-one analog., 3l)
Show SMILES CS(=O)(=O)Nc1ccc2N=C(NS(=O)(=O)c2c1)c1c(O)c2cccn2n(Cc2ccc(F)c(Cl)c2)c1=O |c:9|
Show InChI InChI=1S/C22H17ClFN5O6S2/c1-36(32,33)26-13-5-7-16-18(10-13)37(34,35)27-21(25-16)19-20(30)17-3-2-8-28(17)29(22(19)31)11-12-4-6-15(24)14(23)9-12/h2-10,26,30H,11H2,1H3,(H,25,27)
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n/an/a 25n/a 22n/an/a7.528



Anadys Pharmaceuticals



Assay Description
Assays were performed in a 96-well streptavidin-coated Flash-Plate using enzyme, RNA substrate, and [alpha-33P]GTP/GTP with inhibitor concentration v...


Bioorg Med Chem Lett 18: 3616-21 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.066
BindingDB Entry DOI: 10.7270/Q26D5R9N
More data for this
Ligand-Target Pair
Non-structural protein 5B (NS5B)


(Hepatitis C virus genotype 1b (isolate BK) (HCV))
BDBM30411
PNG
(pyrrolo[1,2-b]pyridazin-2-one analog., 3d)
Show SMILES CC(C)CCn1n2cc(F)cc2c(O)c(C2=Nc3ccc(NS(C)(=O)=O)cc3S(=O)(=O)N2)c1=O |t:16|
Show InChI InChI=1S/C20H22FN5O6S2/c1-11(2)6-7-25-20(28)17(18(27)15-8-12(21)10-26(15)25)19-22-14-5-4-13(23-33(3,29)30)9-16(14)34(31,32)24-19/h4-5,8-11,23,27H,6-7H2,1-3H3,(H,22,24)
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n/an/a 27n/a 19n/an/a7.528



Anadys Pharmaceuticals



Assay Description
Assays were performed in a 96-well streptavidin-coated Flash-Plate using enzyme, RNA substrate, and [alpha-33P]GTP/GTP with inhibitor concentration v...


Bioorg Med Chem Lett 18: 3616-21 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.066
BindingDB Entry DOI: 10.7270/Q26D5R9N
More data for this
Ligand-Target Pair
Non-structural protein 5B (NS5B)


(Hepatitis C virus genotype 1b (isolate BK) (HCV))
BDBM30467
PNG
(benzothiazine-containing analog, 4b)
Show SMILES CC(C)CCn1n2cccc2c(O)c(C2=Nc3ccc(NS(C)(=O)=O)cc3S(=O)(=O)C2)c1=O |t:15|
Show InChI InChI=1S/C21H24N4O6S2/c1-13(2)8-10-25-21(27)19(20(26)17-5-4-9-24(17)25)16-12-33(30,31)18-11-14(23-32(3,28)29)6-7-15(18)22-16/h4-7,9,11,13,23,26H,8,10,12H2,1-3H3
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n/an/a 27n/a 13n/an/a7.528



Anadys Pharmaceuticals



Assay Description
Assays were performed in a 96-well streptavidin-coated Flash-Plate using enzyme, RNA substrate, and [alpha-33P]GTP/GTP with inhibitor concentration v...


Bioorg Med Chem Lett 18: 4628-32 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.014
BindingDB Entry DOI: 10.7270/Q2T43RFH
More data for this
Ligand-Target Pair
Non-structural protein 5B (NS5B)


(Hepatitis C virus genotype 1b (isolate BK) (HCV))
BDBM30487
PNG
(1,1-dioxoisothiazole analog., 31)
Show SMILES CC(C)(C)[C@@H]1N(Cc2ccc(F)c(Cl)c2)C(=O)C(C1=O)=C1NS(=O)(=O)c2c1cccc2OCC(N)=O |r,w:17.18|
Show InChI InChI=1S/C24H23ClFN3O6S/c1-24(2,3)22-20(31)18(23(32)29(22)10-12-7-8-15(26)14(25)9-12)19-13-5-4-6-16(35-11-17(27)30)21(13)36(33,34)28-19/h4-9,22,28H,10-11H2,1-3H3,(H2,27,30)/t22-/m1/s1
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n/an/a 33n/a 7.90E+3n/an/a7.528



Anadys Pharmaceuticals



Assay Description
Assays were performed in a 96-well streptavidin-coated Flash-Plate using enzyme, RNA substrate, and [alpha-33P]GTP/GTP with inhibitor concentration v...


Bioorg Med Chem Lett 18: 4181-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.083
BindingDB Entry DOI: 10.7270/Q2PC30Q5
More data for this
Ligand-Target Pair
Non-structural protein 5B (NS5B)


(Hepatitis C virus genotype 1b (isolate BK) (HCV))
BDBM30459
PNG
(benzothiazine-containing analog, 3c)
Show SMILES CS(=O)(=O)Nc1ccc2N=C(CS(=O)(=O)c2c1)c1c(O)c(nn(CC2CCCC2)c1=O)-c1cccs1 |c:9|
Show InChI InChI=1S/C23H24N4O6S3/c1-35(30,31)26-15-8-9-16-19(11-15)36(32,33)13-17(24-16)20-22(28)21(18-7-4-10-34-18)25-27(23(20)29)12-14-5-2-3-6-14/h4,7-11,14,26,28H,2-3,5-6,12-13H2,1H3
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n/an/a 39n/a 15n/an/a7.528



Anadys Pharmaceuticals



Assay Description
Assays were performed in a 96-well streptavidin-coated Flash-Plate using enzyme, RNA substrate, and [alpha-33P]GTP/GTP with inhibitor concentration v...


Bioorg Med Chem Lett 18: 4628-32 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.014
BindingDB Entry DOI: 10.7270/Q2T43RFH
More data for this
Ligand-Target Pair
Non-structural protein 5B (NS5B)


(Hepatitis C virus genotype 1b (isolate BK) (HCV))
BDBM30455
PNG
(hexahydro-1H-pyrido[1,2-b]pyridazin-2-one, 4f)
Show SMILES CC(C)(C)CCN1N2CCCCC2C(=O)C(C1=O)C1=Nc2ccc(NS(C)(=O)=O)cc2S(=O)(=O)N1 |t:20|
Show InChI InChI=1S/C22H31N5O6S2/c1-22(2,3)10-12-27-21(29)18(19(28)16-7-5-6-11-26(16)27)20-23-15-9-8-14(24-34(4,30)31)13-17(15)35(32,33)25-20/h8-9,13,16,18,24H,5-7,10-12H2,1-4H3,(H,23,25)
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n/an/a 41n/a 110n/an/a7.528



Anadys Pharmaceuticals



Assay Description
Assays were performed in a 96-well streptavidin-coated Flash-Plate using enzyme, RNA substrate, and [alpha-33P]GTP/GTP with inhibitor concentration v...


Bioorg Med Chem Lett 18: 5002-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.08.017
BindingDB Entry DOI: 10.7270/Q2XW4H5X
More data for this
Ligand-Target Pair
Non-structural protein 5B (NS5B)


(Hepatitis C virus genotype 1b (isolate BK) (HCV))
BDBM30496
PNG
(1,1-dioxoisothiazole analog., 40)
Show SMILES CC(C)(C)CCN1[C@H](C(=O)C(C1=O)=C1NS(=O)(=O)c2c1cccc2CCS(C)(=O)=O)C(C)(C)C |r,w:10.9|
Show InChI InChI=1S/C24H34N2O6S2/c1-23(2,3)12-13-26-21(24(4,5)6)19(27)17(22(26)28)18-16-10-8-9-15(11-14-33(7,29)30)20(16)34(31,32)25-18/h8-10,21,25H,11-14H2,1-7H3/t21-/m1/s1
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n/an/a 45n/a 2.60E+3n/an/a7.528



Anadys Pharmaceuticals



Assay Description
Assays were performed in a 96-well streptavidin-coated Flash-Plate using enzyme, RNA substrate, and [alpha-33P]GTP/GTP with inhibitor concentration v...


Bioorg Med Chem Lett 18: 4181-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.083
BindingDB Entry DOI: 10.7270/Q2PC30Q5
More data for this
Ligand-Target Pair
Non-structural protein 5B (NS5B)


(Hepatitis C virus genotype 1b (isolate BK) (HCV))
BDBM30416
PNG
(pyrrolo[1,2-b]pyridazin-2-one analog., 3i)
Show SMILES CN(c1ccc2N=C(NS(=O)(=O)c2c1)c1c(O)c2cccn2n(CCC(C)(C)C)c1=O)S(C)(=O)=O |c:6|
Show InChI InChI=1S/C22H27N5O6S2/c1-22(2,3)10-12-27-21(29)18(19(28)16-7-6-11-26(16)27)20-23-15-9-8-14(25(4)34(5,30)31)13-17(15)35(32,33)24-20/h6-9,11,13,28H,10,12H2,1-5H3,(H,23,24)
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n/an/a 60n/a 120n/an/a7.528



Anadys Pharmaceuticals



Assay Description
Assays were performed in a 96-well streptavidin-coated Flash-Plate using enzyme, RNA substrate, and [alpha-33P]GTP/GTP with inhibitor concentration v...


Bioorg Med Chem Lett 18: 3616-21 (2008)


Article DOI: 10.1016/j.bmcl.2008.04.066
BindingDB Entry DOI: 10.7270/Q26D5R9N
More data for this
Ligand-Target Pair
Non-structural protein 5B (NS5B)


(Hepatitis C virus genotype 1b (isolate BK) (HCV))
BDBM30426
PNG
(Racemic | pyridazinone derivative, 8e)
Show SMILES CC(C)CCn1nc(-c2cccs2)c(O)c(C2=Nc3ccc(OC(C)C(N)=O)cc3S(=O)(=O)N2)c1=O |t:17|
Show InChI InChI=1S/C23H25N5O6S2/c1-12(2)8-9-28-23(31)18(20(29)19(26-28)16-5-4-10-35-16)22-25-15-7-6-14(34-13(3)21(24)30)11-17(15)36(32,33)27-22/h4-7,10-13,29H,8-9H2,1-3H3,(H2,24,30)(H,25,27)
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n/an/a 62n/a 210n/an/a7.528



Anadys Pharmaceuticals



Assay Description
Assays were performed in a 96-well streptavidin-coated Flash-Plate using enzyme, RNA substrate, and [alpha-33P]GTP/GTP with inhibitor concentration v...


Bioorg Med Chem Lett 18: 1413-8 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.007
BindingDB Entry DOI: 10.7270/Q22N50MR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Non-structural protein 5B (NS5B)


(Hepatitis C virus genotype 1b (isolate BK) (HCV))
BDBM30488
PNG
(1,1-dioxoisothiazole analog., 32)
Show SMILES CC(C)(C)[C@@H]1N(Cc2ccc(F)c(Cl)c2)C(=O)C(C1=O)=C1NS(=O)(=O)c2c1cccc2OCC#N |r,w:17.18|
Show InChI InChI=1S/C24H21ClFN3O5S/c1-24(2,3)22-20(30)18(23(31)29(22)12-13-7-8-16(26)15(25)11-13)19-14-5-4-6-17(34-10-9-27)21(14)35(32,33)28-19/h4-8,11,22,28H,10,12H2,1-3H3/t22-/m1/s1
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n/an/a 70n/a 700n/an/a7.528



Anadys Pharmaceuticals



Assay Description
Assays were performed in a 96-well streptavidin-coated Flash-Plate using enzyme, RNA substrate, and [alpha-33P]GTP/GTP with inhibitor concentration v...


Bioorg Med Chem Lett 18: 4181-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.083
BindingDB Entry DOI: 10.7270/Q2PC30Q5
More data for this
Ligand-Target Pair
Non-structural protein 5B (NS5B)


(Hepatitis C virus genotype 1b (isolate BK) (HCV))
BDBM30425
PNG
(pyridazinone derivative, 8d)
Show SMILES CC(C)CCn1nc(-c2cccs2)c(O)c(C2=Nc3ccc(OCC(N)=O)cc3S(=O)(=O)N2)c1=O |t:17|
Show InChI InChI=1S/C22H23N5O6S2/c1-12(2)7-8-27-22(30)18(20(29)19(25-27)15-4-3-9-34-15)21-24-14-6-5-13(33-11-17(23)28)10-16(14)35(31,32)26-21/h3-6,9-10,12,29H,7-8,11H2,1-2H3,(H2,23,28)(H,24,26)
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n/an/a 70n/a 410n/an/a7.528



Anadys Pharmaceuticals



Assay Description
Assays were performed in a 96-well streptavidin-coated Flash-Plate using enzyme, RNA substrate, and [alpha-33P]GTP/GTP with inhibitor concentration v...


Bioorg Med Chem Lett 18: 1413-8 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.007
BindingDB Entry DOI: 10.7270/Q22N50MR
More data for this
Ligand-Target Pair
Non-structural protein 5B (NS5B)


(Hepatitis C virus genotype 1b (isolate BK) (HCV))
BDBM30429
PNG
(pyridazinone derivative, 8h)
Show SMILES CNC(=O)COc1ccc2N=C(NS(=O)(=O)c2c1)c1c(O)c(nn(CCC(C)C)c1=O)-c1cccs1 |c:10|
Show InChI InChI=1S/C23H25N5O6S2/c1-13(2)8-9-28-23(31)19(21(30)20(26-28)16-5-4-10-35-16)22-25-15-7-6-14(34-12-18(29)24-3)11-17(15)36(32,33)27-22/h4-7,10-11,13,30H,8-9,12H2,1-3H3,(H,24,29)(H,25,27)
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n/an/a 92n/a 710n/an/a7.528



Anadys Pharmaceuticals



Assay Description
Assays were performed in a 96-well streptavidin-coated Flash-Plate using enzyme, RNA substrate, and [alpha-33P]GTP/GTP with inhibitor concentration v...


Bioorg Med Chem Lett 18: 1413-8 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.007
BindingDB Entry DOI: 10.7270/Q22N50MR
More data for this
Ligand-Target Pair
Non-structural protein 5B (NS5B)


(Hepatitis C virus genotype 1b (isolate BK) (HCV))
BDBM30492
PNG
(1,1-dioxoisothiazole analog., 36)
Show SMILES CC(C)(C)[C@@H]1N(Cc2ccc(F)c(Cl)c2)C(=O)C(C1=O)=C1NS(=O)(=O)c2cc(NS(C)(=O)=O)ccc12 |r,w:17.18|
Show InChI InChI=1S/C23H23ClFN3O6S2/c1-23(2,3)21-20(29)18(22(30)28(21)11-12-5-8-16(25)15(24)9-12)19-14-7-6-13(26-35(4,31)32)10-17(14)36(33,34)27-19/h5-10,21,26-27H,11H2,1-4H3/t21-/m1/s1
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n/an/a 94n/a 1.30E+4n/an/a7.528



Anadys Pharmaceuticals



Assay Description
Assays were performed in a 96-well streptavidin-coated Flash-Plate using enzyme, RNA substrate, and [alpha-33P]GTP/GTP with inhibitor concentration v...


Bioorg Med Chem Lett 18: 4181-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.083
BindingDB Entry DOI: 10.7270/Q2PC30Q5
More data for this
Ligand-Target Pair
Non-structural protein 5B (NS5B)


(Hepatitis C virus genotype 1b (isolate BK) (HCV))
BDBM30430
PNG
(pyridazinone derivative, 8i)
Show SMILES CC(C)CCn1nc(-c2cccs2)c(O)c(C2=Nc3ccc(OCC(=O)NO)cc3S(=O)(=O)N2)c1=O |t:17|
Show InChI InChI=1S/C22H23N5O7S2/c1-12(2)7-8-27-22(30)18(20(29)19(24-27)15-4-3-9-35-15)21-23-14-6-5-13(34-11-17(28)25-31)10-16(14)36(32,33)26-21/h3-6,9-10,12,29,31H,7-8,11H2,1-2H3,(H,23,26)(H,25,28)
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n/an/a 100n/a 1.10E+3n/an/a7.528



Anadys Pharmaceuticals



Assay Description
Assays were performed in a 96-well streptavidin-coated Flash-Plate using enzyme, RNA substrate, and [alpha-33P]GTP/GTP with inhibitor concentration v...


Bioorg Med Chem Lett 18: 1413-8 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.007
BindingDB Entry DOI: 10.7270/Q22N50MR
More data for this
Ligand-Target Pair
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