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PubMed code 15999993

Compile data set for download or QSAR
Found 42 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kJ/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
RNA-directed RNA polymerase


(Hepatitis C virus)		BDBM50169942
PNG
(2-(4-Chloro-phenyl)-3-cyclohexyl-1-[2-(4-methanesu...)
Show SMILES CS(=O)(=O)N1CCN(CC1)C(=O)Cn1c(c(C2CCCCC2)c2ccc(cc12)C(O)=O)-c1ccc(Cl)cc1
Show InChI InChI=1S/C28H32ClN3O5S/c1-38(36,37)31-15-13-30(14-16-31)25(33)18-32-24-17-21(28(34)35)9-12-23(24)26(19-5-3-2-4-6-19)27(32)20-7-10-22(29)11-8-20/h7-12,17,19H,2-6,13-16,18H2,1H3,(H,34,35)
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n/an/a 7n/an/an/an/an/an/a



IRBM (Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against by hepatitis C virus NS5B polymerase

J Med Chem 48: 4547-57 (2005)


Article DOI: 10.1021/jm050056+
BindingDB Entry DOI: 10.7270/Q24B30VN
More data for this
Ligand-Target Pair
RNA-directed RNA polymerase


(Hepatitis C virus)		BDBM50169930
PNG
(2-(4-Chloro-phenyl)-3-cyclohexyl-1-[(cyclopropylme...)
Show SMILES OC(=O)c1ccc2c(C3CCCCC3)c(-c3ccc(Cl)cc3)n(CC(=O)NCC3CC3)c2c1
Show InChI InChI=1S/C27H29ClN2O3/c28-21-11-8-19(9-12-21)26-25(18-4-2-1-3-5-18)22-13-10-20(27(32)33)14-23(22)30(26)16-24(31)29-15-17-6-7-17/h8-14,17-18H,1-7,15-16H2,(H,29,31)(H,32,33)
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IRBM (Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against by hepatitis C virus NS5B polymerase

J Med Chem 48: 4547-57 (2005)


Article DOI: 10.1021/jm050056+
BindingDB Entry DOI: 10.7270/Q24B30VN
More data for this
Ligand-Target Pair
RNA-directed RNA polymerase


(Hepatitis C virus)		BDBM50169922
PNG
(3-Cyclohexyl-1-[2-(4-diethylamino-piperidin-1-yl)-...)
Show SMILES CCN(CC)C1CCN(CC1)C(=O)Cn1c(c(C2CCCCC2)c2ccc(cc12)C(O)=O)-c1ccc(OC)cc1
Show InChI InChI=1S/C33H43N3O4/c1-4-34(5-2)26-17-19-35(20-18-26)30(37)22-36-29-21-25(33(38)39)13-16-28(29)31(23-9-7-6-8-10-23)32(36)24-11-14-27(40-3)15-12-24/h11-16,21,23,26H,4-10,17-20,22H2,1-3H3,(H,38,39)
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IRBM (Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against hepatitis C virus NS5B polymerase enzyme; Range=6-9 nM

J Med Chem 48: 4547-57 (2005)


Article DOI: 10.1021/jm050056+
BindingDB Entry DOI: 10.7270/Q24B30VN
More data for this
Ligand-Target Pair
RNA-directed RNA polymerase


(Hepatitis C virus)		BDBM50169911
PNG
(3-Cyclohexyl-1-[2-(2-diethylaminomethyl-morpholin-...)
Show SMILES CCN(CC)CC1CN(CCO1)C(=O)Cn1c(c(C2CCCCC2)c2ccc(cc12)C(O)=O)-c1ccc(OC)cc1
Show InChI InChI=1S/C33H43N3O5/c1-4-34(5-2)20-27-21-35(17-18-41-27)30(37)22-36-29-19-25(33(38)39)13-16-28(29)31(23-9-7-6-8-10-23)32(36)24-11-14-26(40-3)15-12-24/h11-16,19,23,27H,4-10,17-18,20-22H2,1-3H3,(H,38,39)
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IRBM (Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against hepatitis C virus NS5B polymerase enzyme; Range=6-9 nM

J Med Chem 48: 4547-57 (2005)


Article DOI: 10.1021/jm050056+
BindingDB Entry DOI: 10.7270/Q24B30VN
More data for this
Ligand-Target Pair
RNA-directed RNA polymerase


(Hepatitis C virus)		BDBM50169906
PNG
(3-Cyclohexyl-1-[2-(2-diethylaminomethyl-morpholin-...)
Show SMILES OC(=O)c1ccc2c(C3CCCCC3)c(-c3ccoc3)n(CC(=O)N3CCC(CC3)N3CCC3)c2c1
Show InChI InChI=1S/C29H35N3O4/c33-26(31-14-9-23(10-15-31)30-12-4-13-30)18-32-25-17-21(29(34)35)7-8-24(25)27(20-5-2-1-3-6-20)28(32)22-11-16-36-19-22/h7-8,11,16-17,19-20,23H,1-6,9-10,12-15,18H2,(H,34,35)
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IRBM (Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against hepatitis C virus NS5B polymerase enzyme; Range=6-9 nM

J Med Chem 48: 4547-57 (2005)


Article DOI: 10.1021/jm050056+
BindingDB Entry DOI: 10.7270/Q24B30VN
More data for this
Ligand-Target Pair
RNA-directed RNA polymerase


(Hepatitis C virus)		BDBM50169899
PNG
(3-Cyclohexyl-1-[2-(4-dimethylamino-piperidin-1-yl)...)
Show SMILES COc1ccc(cc1)-c1c(C2CCCCC2)c2ccc(cc2n1CC(=O)N1CCC(CC1)N(C)C)C(O)=O
Show InChI InChI=1S/C31H39N3O4/c1-32(2)24-15-17-33(18-16-24)28(35)20-34-27-19-23(31(36)37)11-14-26(27)29(21-7-5-4-6-8-21)30(34)22-9-12-25(38-3)13-10-22/h9-14,19,21,24H,4-8,15-18,20H2,1-3H3,(H,36,37)
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IRBM (Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against hepatitis C virus NS5B polymerase enzyme; Range=6-9 nM

J Med Chem 48: 4547-57 (2005)


Article DOI: 10.1021/jm050056+
BindingDB Entry DOI: 10.7270/Q24B30VN
More data for this
Ligand-Target Pair
RNA-directed RNA polymerase


(Hepatitis C virus)		BDBM50169904
PNG
(2-(4-Chloro-phenyl)-3-cyclohexyl-1-[2-(4-diethylam...)
Show SMILES CCN(CC)C1CCN(CC1)C(=O)Cn1c(c(C2CCCCC2)c2ccc(cc12)C(O)=O)-c1ccc(Cl)cc1
Show InChI InChI=1S/C32H40ClN3O3/c1-3-34(4-2)26-16-18-35(19-17-26)29(37)21-36-28-20-24(32(38)39)12-15-27(28)30(22-8-6-5-7-9-22)31(36)23-10-13-25(33)14-11-23/h10-15,20,22,26H,3-9,16-19,21H2,1-2H3,(H,38,39)
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IRBM (Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against hepatitis C virus NS5B polymerase enzyme; Range=6-9 nM

J Med Chem 48: 4547-57 (2005)


Article DOI: 10.1021/jm050056+
BindingDB Entry DOI: 10.7270/Q24B30VN
More data for this
Ligand-Target Pair
RNA-directed RNA polymerase


(Hepatitis C virus)		BDBM50169903
PNG
(2-(4-Chloro-phenyl)-3-cyclohexyl-1-[(isopropyl-met...)
Show SMILES CC(C)N(C)C(=O)Cn1c(c(C2CCCCC2)c2ccc(cc12)C(O)=O)-c1ccc(Cl)cc1
Show InChI InChI=1S/C27H31ClN2O3/c1-17(2)29(3)24(31)16-30-23-15-20(27(32)33)11-14-22(23)25(18-7-5-4-6-8-18)26(30)19-9-12-21(28)13-10-19/h9-15,17-18H,4-8,16H2,1-3H3,(H,32,33)
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IRBM (Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against by hepatitis C virus NS5B polymerase

J Med Chem 48: 4547-57 (2005)


Article DOI: 10.1021/jm050056+
BindingDB Entry DOI: 10.7270/Q24B30VN
More data for this
Ligand-Target Pair
RNA-directed RNA polymerase


(Hepatitis C virus)		BDBM50169915
PNG
(2-(4-Chloro-phenyl)-3-cyclohexyl-1-[2-(1,1-dioxo-1...)
Show SMILES OC(=O)c1ccc2c(C3CCCCC3)c(-c3ccc(Cl)cc3)n(CC(=O)N3CCS(=O)(=O)CC3)c2c1
Show InChI InChI=1S/C27H29ClN2O5S/c28-21-9-6-19(7-10-21)26-25(18-4-2-1-3-5-18)22-11-8-20(27(32)33)16-23(22)30(26)17-24(31)29-12-14-36(34,35)15-13-29/h6-11,16,18H,1-5,12-15,17H2,(H,32,33)
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IRBM (Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against by hepatitis C virus NS5B polymerase

J Med Chem 48: 4547-57 (2005)


Article DOI: 10.1021/jm050056+
BindingDB Entry DOI: 10.7270/Q24B30VN
More data for this
Ligand-Target Pair
RNA-directed RNA polymerase


(Hepatitis C virus)		BDBM50169920
PNG
(2-(4-Chloro-phenyl)-3-cyclohexyl-1-[2-(4-methyl-pi...)
Show SMILES CN1CCN(CC1)C(=O)Cn1c(c(C2CCCCC2)c2ccc(cc12)C(O)=O)-c1ccc(Cl)cc1
Show InChI InChI=1S/C28H32ClN3O3/c1-30-13-15-31(16-14-30)25(33)18-32-24-17-21(28(34)35)9-12-23(24)26(19-5-3-2-4-6-19)27(32)20-7-10-22(29)11-8-20/h7-12,17,19H,2-6,13-16,18H2,1H3,(H,34,35)
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IRBM (Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against by hepatitis C virus NS5B polymerase

J Med Chem 48: 4547-57 (2005)


Article DOI: 10.1021/jm050056+
BindingDB Entry DOI: 10.7270/Q24B30VN
More data for this
Ligand-Target Pair
RNA-directed RNA polymerase


(Hepatitis C virus)		BDBM50169931
PNG
(2-(4-Chloro-phenyl)-3-cyclohexyl-1-{[methyl-(1-met...)
Show SMILES CN(CC1CCCN(C)C1)C(=O)Cn1c(c(C2CCCCC2)c2ccc(cc12)C(O)=O)-c1ccc(Cl)cc1
Show InChI InChI=1S/C31H38ClN3O3/c1-33-16-6-7-21(18-33)19-34(2)28(36)20-35-27-17-24(31(37)38)12-15-26(27)29(22-8-4-3-5-9-22)30(35)23-10-13-25(32)14-11-23/h10-15,17,21-22H,3-9,16,18-20H2,1-2H3,(H,37,38)
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IRBM (Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against by hepatitis C virus NS5B polymerase

J Med Chem 48: 4547-57 (2005)


Article DOI: 10.1021/jm050056+
BindingDB Entry DOI: 10.7270/Q24B30VN
More data for this
Ligand-Target Pair
RNA-directed RNA polymerase


(Hepatitis C virus)		BDBM50169919
PNG
(2-(4-Chloro-phenyl)-3-cyclohexyl-1-[2-(4-dimethyla...)
Show SMILES CN(C)C1CNC(C1)C(=O)Cn1c(c(C2CCCCC2)c2ccc(cc12)C(O)=O)-c1ccc(Cl)cc1
Show InChI InChI=1S/C29H34ClN3O3/c1-32(2)22-15-24(31-16-22)26(34)17-33-25-14-20(29(35)36)10-13-23(25)27(18-6-4-3-5-7-18)28(33)19-8-11-21(30)12-9-19/h8-14,18,22,24,31H,3-7,15-17H2,1-2H3,(H,35,36)
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IRBM (Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against by hepatitis C virus NS5B polymerase

J Med Chem 48: 4547-57 (2005)


Article DOI: 10.1021/jm050056+
BindingDB Entry DOI: 10.7270/Q24B30VN
More data for this
Ligand-Target Pair
RNA-directed RNA polymerase


(Hepatitis C virus)		BDBM50169932
PNG
(2-(4-Chloro-phenyl)-3-cyclohexyl-1-[(dimethylcarba...)
Show SMILES CN(C)C(=O)CN(C)C(=O)Cn1c(c(C2CCCCC2)c2ccc(cc12)C(O)=O)-c1ccc(Cl)cc1
Show InChI InChI=1S/C28H32ClN3O4/c1-30(2)24(33)16-31(3)25(34)17-32-23-15-20(28(35)36)11-14-22(23)26(18-7-5-4-6-8-18)27(32)19-9-12-21(29)13-10-19/h9-15,18H,4-8,16-17H2,1-3H3,(H,35,36)
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IRBM (Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against by hepatitis C virus NS5B polymerase

J Med Chem 48: 4547-57 (2005)


Article DOI: 10.1021/jm050056+
BindingDB Entry DOI: 10.7270/Q24B30VN
More data for this
Ligand-Target Pair
RNA-directed RNA polymerase


(Hepatitis C virus)		BDBM50169929
PNG
(2-Cyclohex-1-enyl-3-cyclohexyl-1-[2-(4-dimethylami...)
Show SMILES CN(C)C1CCN(CC1)C(=O)Cn1c(c(C2CCCCC2)c2ccc(cc12)C(O)=O)C1=CCCCC1 |t:34|
Show InChI InChI=1S/C30H41N3O3/c1-31(2)24-15-17-32(18-16-24)27(34)20-33-26-19-23(30(35)36)13-14-25(26)28(21-9-5-3-6-10-21)29(33)22-11-7-4-8-12-22/h11,13-14,19,21,24H,3-10,12,15-18,20H2,1-2H3,(H,35,36)
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IRBM (Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against by hepatitis C virus NS5B polymerase

J Med Chem 48: 4547-57 (2005)


Article DOI: 10.1021/jm050056+
BindingDB Entry DOI: 10.7270/Q24B30VN
More data for this
Ligand-Target Pair
RNA-directed RNA polymerase


(Hepatitis C virus)		BDBM50169916
PNG
(3-Cyclohexyl-1-{[methyl-(1-methyl-piperidin-3-ylme...)
Show SMILES CN(CC1CCCN(C)C1)C(=O)Cn1c(c(C2CCCCC2)c2ccc(cc12)C(O)=O)-c1ccccc1
Show InChI InChI=1S/C31H39N3O3/c1-32-17-9-10-22(19-32)20-33(2)28(35)21-34-27-18-25(31(36)37)15-16-26(27)29(23-11-5-3-6-12-23)30(34)24-13-7-4-8-14-24/h4,7-8,13-16,18,22-23H,3,5-6,9-12,17,19-21H2,1-2H3,(H,36,37)
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IRBM (Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against by hepatitis C virus NS5B polymerase

J Med Chem 48: 4547-57 (2005)


Article DOI: 10.1021/jm050056+
BindingDB Entry DOI: 10.7270/Q24B30VN
More data for this
Ligand-Target Pair
RNA-directed RNA polymerase


(Hepatitis C virus)		BDBM50169921
PNG
(3-Cyclohexyl-2-[3-(3,3-difluoro-piperidin-1-ylmeth...)
Show SMILES CN(C)C(=O)Cn1c(c(C2CCCCC2)c2ccc(cc12)C(O)=O)-c1cccc(CN2CCCC(F)(F)C2)c1
Show InChI InChI=1S/C31H37F2N3O3/c1-34(2)27(37)19-36-26-17-24(30(38)39)12-13-25(26)28(22-9-4-3-5-10-22)29(36)23-11-6-8-21(16-23)18-35-15-7-14-31(32,33)20-35/h6,8,11-13,16-17,22H,3-5,7,9-10,14-15,18-20H2,1-2H3,(H,38,39)
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IRBM (Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against by hepatitis C virus NS5B polymerase

J Med Chem 48: 4547-57 (2005)


Article DOI: 10.1021/jm050056+
BindingDB Entry DOI: 10.7270/Q24B30VN
More data for this
Ligand-Target Pair
RNA-directed RNA polymerase


(Hepatitis C virus)		BDBM50169910
PNG
(3-Cyclohexyl-1-[2-(4-methanesulfonyl-piperazin-1-y...)
Show SMILES CS(=O)(=O)N1CCN(CC1)C(=O)Cn1c(c(C2CCCCC2)c2ccc(cc12)C(O)=O)-c1ccccc1
Show InChI InChI=1S/C28H33N3O5S/c1-37(35,36)30-16-14-29(15-17-30)25(32)19-31-24-18-22(28(33)34)12-13-23(24)26(20-8-4-2-5-9-20)27(31)21-10-6-3-7-11-21/h3,6-7,10-13,18,20H,2,4-5,8-9,14-17,19H2,1H3,(H,33,34)
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IRBM (Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against by hepatitis C virus NS5B polymerase

J Med Chem 48: 4547-57 (2005)


Article DOI: 10.1021/jm050056+
BindingDB Entry DOI: 10.7270/Q24B30VN
More data for this
Ligand-Target Pair
RNA-directed RNA polymerase


(Hepatitis C virus)		BDBM50169927
PNG
(3-Cyclohexyl-1-dimethylcarbamoylmethyl-2-furan-3-y...)
Show SMILES CN(C)C(=O)Cn1c(-c2ccoc2)c(C2CCCCC2)c2ccc(cc12)C(O)=O
Show InChI InChI=1S/C23H26N2O4/c1-24(2)20(26)13-25-19-12-16(23(27)28)8-9-18(19)21(15-6-4-3-5-7-15)22(25)17-10-11-29-14-17/h8-12,14-15H,3-7,13H2,1-2H3,(H,27,28)
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IRBM (Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against by hepatitis C virus NS5B polymerase

J Med Chem 48: 4547-57 (2005)


Article DOI: 10.1021/jm050056+
BindingDB Entry DOI: 10.7270/Q24B30VN
More data for this
Ligand-Target Pair
RNA-directed RNA polymerase


(Hepatitis C virus)		BDBM50169933
PNG
(3-Cyclohexyl-1-[2-(4-methyl-piperazin-1-yl)-2-oxo-...)
Show SMILES CN1CCN(CC1)C(=O)Cn1c(c(C2CCCCC2)c2ccc(cc12)C(O)=O)-c1ccccc1
Show InChI InChI=1S/C28H33N3O3/c1-29-14-16-30(17-15-29)25(32)19-31-24-18-22(28(33)34)12-13-23(24)26(20-8-4-2-5-9-20)27(31)21-10-6-3-7-11-21/h3,6-7,10-13,18,20H,2,4-5,8-9,14-17,19H2,1H3,(H,33,34)
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n/an/a 39n/an/an/an/an/an/a



IRBM (Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against by hepatitis C virus NS5B polymerase

J Med Chem 48: 4547-57 (2005)


Article DOI: 10.1021/jm050056+
BindingDB Entry DOI: 10.7270/Q24B30VN
More data for this
Ligand-Target Pair
RNA-directed RNA polymerase


(Hepatitis C virus)		BDBM50169898
PNG
(3-Cyclohexyl-1-[2-(4-dimethylamino-piperidin-1-yl)...)
Show SMILES CN(C)C1CCN(CC1)C(=O)Cn1c(c(C2CCCCC2)c2ccc(cc12)C(O)=O)-c1ccccc1
Show InChI InChI=1S/C30H37N3O3/c1-31(2)24-15-17-32(18-16-24)27(34)20-33-26-19-23(30(35)36)13-14-25(26)28(21-9-5-3-6-10-21)29(33)22-11-7-4-8-12-22/h4,7-8,11-14,19,21,24H,3,5-6,9-10,15-18,20H2,1-2H3,(H,35,36)
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n/an/a 41n/an/an/an/an/an/a



IRBM (Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against by hepatitis C virus NS5B polymerase

J Med Chem 48: 4547-57 (2005)


Article DOI: 10.1021/jm050056+
BindingDB Entry DOI: 10.7270/Q24B30VN
More data for this
Ligand-Target Pair
RNA-directed RNA polymerase


(Hepatitis C virus)		BDBM50169907
PNG
(3-Cyclohexyl-1-[2-(1,1-dioxo-1lambda*6*-thiomorpho...)
Show SMILES OC(=O)c1ccc2c(C3CCCCC3)c(-c3ccccc3)n(CC(=O)N3CCS(=O)(=O)CC3)c2c1
Show InChI InChI=1S/C27H30N2O5S/c30-24(28-13-15-35(33,34)16-14-28)18-29-23-17-21(27(31)32)11-12-22(23)25(19-7-3-1-4-8-19)26(29)20-9-5-2-6-10-20/h2,5-6,9-12,17,19H,1,3-4,7-8,13-16,18H2,(H,31,32)
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n/an/a 43n/an/an/an/an/an/a



IRBM (Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against by hepatitis C virus NS5B polymerase

J Med Chem 48: 4547-57 (2005)


Article DOI: 10.1021/jm050056+
BindingDB Entry DOI: 10.7270/Q24B30VN
More data for this
Ligand-Target Pair
RNA-directed RNA polymerase


(Hepatitis C virus)		BDBM50169938
PNG
(3-Cyclohexyl-1-[2-(4-dimethylamino-piperidin-1-yl)...)
Show SMILES CN(CC1CCCN(C)C1)C(=O)Cn1c(c(C2CCCC2)c2ccc(cc12)C(O)=O)-c1ccccc1
Show InChI InChI=1S/C30H37N3O3/c1-31-16-8-9-21(18-31)19-32(2)27(34)20-33-26-17-24(30(35)36)14-15-25(26)28(22-10-6-7-11-22)29(33)23-12-4-3-5-13-23/h3-5,12-15,17,21-22H,6-11,16,18-20H2,1-2H3,(H,35,36)
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n/an/a 47n/an/an/an/an/an/a



IRBM (Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against by hepatitis C virus NS5B polymerase

J Med Chem 48: 4547-57 (2005)


Article DOI: 10.1021/jm050056+
BindingDB Entry DOI: 10.7270/Q24B30VN
More data for this
Ligand-Target Pair
RNA-directed RNA polymerase


(Hepatitis C virus)		BDBM50169908
PNG
(3-Cyclohexyl-1-[2-(4-dimethylamino-piperidin-1-yl)...)
Show SMILES CN(C)C1CCN(CC1)C(=O)Cn1c(C=C)c(C2CCCCC2)c2ccc(cc12)C(O)=O
Show InChI InChI=1S/C26H35N3O3/c1-4-22-25(18-8-6-5-7-9-18)21-11-10-19(26(31)32)16-23(21)29(22)17-24(30)28-14-12-20(13-15-28)27(2)3/h4,10-11,16,18,20H,1,5-9,12-15,17H2,2-3H3,(H,31,32)
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n/an/a 49n/an/an/an/an/an/a



IRBM (Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against by hepatitis C virus NS5B polymerase

J Med Chem 48: 4547-57 (2005)


Article DOI: 10.1021/jm050056+
BindingDB Entry DOI: 10.7270/Q24B30VN
More data for this
Ligand-Target Pair
RNA-directed RNA polymerase


(Hepatitis C virus)		BDBM50162102
PNG
(3-Cyclohexyl-1-dimethylcarbamoylmethyl-2-phenyl-1H...)
Show SMILES CN(C)C(=O)Cn1c(c(C2CCCCC2)c2ccc(cc12)C(O)=O)-c1ccccc1
Show InChI InChI=1S/C25H28N2O3/c1-26(2)22(28)16-27-21-15-19(25(29)30)13-14-20(21)23(17-9-5-3-6-10-17)24(27)18-11-7-4-8-12-18/h4,7-8,11-15,17H,3,5-6,9-10,16H2,1-2H3,(H,29,30)
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n/an/a 59n/an/an/an/an/an/a



IRBM (Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against by hepatitis C virus NS5B polymerase

J Med Chem 48: 4547-57 (2005)


Article DOI: 10.1021/jm050056+
BindingDB Entry DOI: 10.7270/Q24B30VN
More data for this
Ligand-Target Pair
RNA-directed RNA polymerase


(Hepatitis C virus)		BDBM50169946
PNG
(3-Cyclohexyl-1-[(isopropyl-methyl-carbamoyl)-methy...)
Show SMILES CC(C)N(C)C(=O)Cn1c(c(C2CCCCC2)c2ccc(cc12)C(O)=O)-c1ccccc1
Show InChI InChI=1S/C27H32N2O3/c1-18(2)28(3)24(30)17-29-23-16-21(27(31)32)14-15-22(23)25(19-10-6-4-7-11-19)26(29)20-12-8-5-9-13-20/h5,8-9,12-16,18-19H,4,6-7,10-11,17H2,1-3H3,(H,31,32)
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n/an/a 62n/an/an/an/an/an/a



IRBM (Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against by hepatitis C virus NS5B polymerase

J Med Chem 48: 4547-57 (2005)


Article DOI: 10.1021/jm050056+
BindingDB Entry DOI: 10.7270/Q24B30VN
More data for this
Ligand-Target Pair
RNA-directed RNA polymerase


(Hepatitis C virus)		BDBM50169924
PNG
(3-Cyclohexyl-1-[(cyclopropylmethyl-carbamoyl)-meth...)
Show SMILES OC(=O)c1ccc2c(C3CCCCC3)c(-c3ccccc3)n(CC(=O)NCC3CC3)c2c1
Show InChI InChI=1S/C27H30N2O3/c30-24(28-16-18-11-12-18)17-29-23-15-21(27(31)32)13-14-22(23)25(19-7-3-1-4-8-19)26(29)20-9-5-2-6-10-20/h2,5-6,9-10,13-15,18-19H,1,3-4,7-8,11-12,16-17H2,(H,28,30)(H,31,32)
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n/an/a 63n/an/an/an/an/an/a



IRBM (Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against by hepatitis C virus NS5B polymerase

J Med Chem 48: 4547-57 (2005)


Article DOI: 10.1021/jm050056+
BindingDB Entry DOI: 10.7270/Q24B30VN
More data for this
Ligand-Target Pair
RNA-directed RNA polymerase


(Hepatitis C virus)		BDBM50169928
PNG
(3-Cyclopentyl-1-[2-(4-methyl-piperazin-1-yl)-2-oxo...)
Show SMILES CN1CCN(CC1)C(=O)Cn1c(c(C2CCCC2)c2ccc(cc12)C(O)=O)-c1ccccc1
Show InChI InChI=1S/C27H31N3O3/c1-28-13-15-29(16-14-28)24(31)18-30-23-17-21(27(32)33)11-12-22(23)25(19-7-5-6-8-19)26(30)20-9-3-2-4-10-20/h2-4,9-12,17,19H,5-8,13-16,18H2,1H3,(H,32,33)
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n/an/a 68n/an/an/an/an/an/a



IRBM (Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against by hepatitis C virus NS5B polymerase

J Med Chem 48: 4547-57 (2005)


Article DOI: 10.1021/jm050056+
BindingDB Entry DOI: 10.7270/Q24B30VN
More data for this
Ligand-Target Pair
RNA-directed RNA polymerase


(Hepatitis C virus)		BDBM50169917
PNG
(3-Cyclohexyl-1-dimethylcarbamoylmethyl-2-(6-methox...)
Show SMILES COc1ccc(cn1)-c1c(C2CCCCC2)c2ccc(cc2n1CC(=O)N(C)C)C(O)=O
Show InChI InChI=1S/C25H29N3O4/c1-27(2)22(29)15-28-20-13-17(25(30)31)9-11-19(20)23(16-7-5-4-6-8-16)24(28)18-10-12-21(32-3)26-14-18/h9-14,16H,4-8,15H2,1-3H3,(H,30,31)
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n/an/a 69n/an/an/an/an/an/a



IRBM (Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against by hepatitis C virus NS5B polymerase

J Med Chem 48: 4547-57 (2005)


Article DOI: 10.1021/jm050056+
BindingDB Entry DOI: 10.7270/Q24B30VN
More data for this
Ligand-Target Pair
RNA-directed RNA polymerase


(Hepatitis C virus)		BDBM50169918
PNG
(3-Cyclohexyl-1-[2-(4-dimethylamino-pyrrolidin-2-yl...)
Show SMILES CN(C)C1CNC(C1)C(=O)Cn1c(c(C2CCCCC2)c2ccc(cc12)C(O)=O)-c1ccccc1
Show InChI InChI=1S/C29H35N3O3/c1-31(2)22-16-24(30-17-22)26(33)18-32-25-15-21(29(34)35)13-14-23(25)27(19-9-5-3-6-10-19)28(32)20-11-7-4-8-12-20/h4,7-8,11-15,19,22,24,30H,3,5-6,9-10,16-18H2,1-2H3,(H,34,35)
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n/an/a 71n/an/an/an/an/an/a



IRBM (Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against by hepatitis C virus NS5B polymerase

J Med Chem 48: 4547-57 (2005)


Article DOI: 10.1021/jm050056+
BindingDB Entry DOI: 10.7270/Q24B30VN
More data for this
Ligand-Target Pair
RNA-directed RNA polymerase


(Hepatitis C virus)		BDBM50169912
PNG
(2,3-Dicyclohexyl-1-[2-(4-dimethylamino-piperidin-1...)
Show SMILES CN(C)C1CCN(CC1)C(=O)Cn1c(C2CCCCC2)c(C2CCCCC2)c2ccc(cc12)C(O)=O
Show InChI InChI=1S/C30H43N3O3/c1-31(2)24-15-17-32(18-16-24)27(34)20-33-26-19-23(30(35)36)13-14-25(26)28(21-9-5-3-6-10-21)29(33)22-11-7-4-8-12-22/h13-14,19,21-22,24H,3-12,15-18,20H2,1-2H3,(H,35,36)
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n/an/a 72n/an/an/an/an/an/a



IRBM (Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against by hepatitis C virus NS5B polymerase

J Med Chem 48: 4547-57 (2005)


Article DOI: 10.1021/jm050056+
BindingDB Entry DOI: 10.7270/Q24B30VN
More data for this
Ligand-Target Pair
RNA-directed RNA polymerase


(Hepatitis C virus)		BDBM50169900
PNG
(2-(4-Chloro-3-dimethylaminomethyl-phenyl)-3-cycloh...)
Show SMILES CN(C)Cc1cc(ccc1Cl)-c1c(C2CCCCC2)c2ccc(cc2n1CC(=O)N(C)C)C(O)=O
Show InChI InChI=1S/C28H34ClN3O3/c1-30(2)16-21-14-19(11-13-23(21)29)27-26(18-8-6-5-7-9-18)22-12-10-20(28(34)35)15-24(22)32(27)17-25(33)31(3)4/h10-15,18H,5-9,16-17H2,1-4H3,(H,34,35)
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n/an/a 78n/an/an/an/an/an/a



IRBM (Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against by hepatitis C virus NS5B polymerase

J Med Chem 48: 4547-57 (2005)


Article DOI: 10.1021/jm050056+
BindingDB Entry DOI: 10.7270/Q24B30VN
More data for this
Ligand-Target Pair
RNA-directed RNA polymerase


(Hepatitis C virus)		BDBM50169905
PNG
(3-Cyclopentyl-1-[2-(4-dimethylamino-pyrrolidin-2-y...)
Show SMILES CN(C)C1CNC(C1)C(=O)Cn1c(c(C2CCCC2)c2ccc(cc12)C(O)=O)-c1ccccc1
Show InChI InChI=1S/C28H33N3O3/c1-30(2)21-15-23(29-16-21)25(32)17-31-24-14-20(28(33)34)12-13-22(24)26(18-8-6-7-9-18)27(31)19-10-4-3-5-11-19/h3-5,10-14,18,21,23,29H,6-9,15-17H2,1-2H3,(H,33,34)
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n/an/a 78n/an/an/an/an/an/a



IRBM (Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against by hepatitis C virus NS5B polymerase

J Med Chem 48: 4547-57 (2005)


Article DOI: 10.1021/jm050056+
BindingDB Entry DOI: 10.7270/Q24B30VN
More data for this
Ligand-Target Pair
RNA-directed RNA polymerase


(Hepatitis C virus)		BDBM50169913
PNG
(3-Cyclohexyl-1-dimethylcarbamoylmethyl-2-{3-[(isop...)
Show SMILES CC(C)N(C)Cc1cccc(c1)-c1c(C2CCCCC2)c2ccc(cc2n1CC(=O)N(C)C)C(O)=O
Show InChI InChI=1S/C30H39N3O3/c1-20(2)32(5)18-21-10-9-13-23(16-21)29-28(22-11-7-6-8-12-22)25-15-14-24(30(35)36)17-26(25)33(29)19-27(34)31(3)4/h9-10,13-17,20,22H,6-8,11-12,18-19H2,1-5H3,(H,35,36)
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n/an/a 78n/an/an/an/an/an/a



IRBM (Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against by hepatitis C virus NS5B polymerase

J Med Chem 48: 4547-57 (2005)


Article DOI: 10.1021/jm050056+
BindingDB Entry DOI: 10.7270/Q24B30VN
More data for this
Ligand-Target Pair
RNA-directed RNA polymerase


(Hepatitis C virus)		BDBM50169901
PNG
(3-Cyclohexyl-1-[(dimethylcarbamoylmethyl-methyl-ca...)
Show SMILES CN(C)C(=O)CN(C)C(=O)Cn1c(c(C2CCCCC2)c2ccc(cc12)C(O)=O)-c1ccccc1
Show InChI InChI=1S/C28H33N3O4/c1-29(2)24(32)17-30(3)25(33)18-31-23-16-21(28(34)35)14-15-22(23)26(19-10-6-4-7-11-19)27(31)20-12-8-5-9-13-20/h5,8-9,12-16,19H,4,6-7,10-11,17-18H2,1-3H3,(H,34,35)
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n/an/a 98n/an/an/an/an/an/a



IRBM (Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against by hepatitis C virus NS5B polymerase

J Med Chem 48: 4547-57 (2005)


Article DOI: 10.1021/jm050056+
BindingDB Entry DOI: 10.7270/Q24B30VN
More data for this
Ligand-Target Pair
RNA-directed RNA polymerase


(Hepatitis C virus)		BDBM50169923
PNG
(3-Cyclohexyl-1-dimethylcarbamoylmethyl-2-pyridin-4...)
Show SMILES CN(C)C(=O)Cn1c(c(C2CCCCC2)c2ccc(cc12)C(O)=O)-c1ccncc1
Show InChI InChI=1S/C24H27N3O3/c1-26(2)21(28)15-27-20-14-18(24(29)30)8-9-19(20)22(16-6-4-3-5-7-16)23(27)17-10-12-25-13-11-17/h8-14,16H,3-7,15H2,1-2H3,(H,29,30)
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n/an/a 134n/an/an/an/an/an/a



IRBM (Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against by hepatitis C virus NS5B polymerase

J Med Chem 48: 4547-57 (2005)


Article DOI: 10.1021/jm050056+
BindingDB Entry DOI: 10.7270/Q24B30VN
More data for this
Ligand-Target Pair
RNA-directed RNA polymerase


(Hepatitis C virus)		BDBM50169925
PNG
(3-Cyclohexyl-2-(3-dimethylaminomethyl-phenyl)-1-di...)
Show SMILES CN(C)Cc1cccc(c1)-c1c(C2CCCCC2)c2ccc(cc2n1CC(=O)N(C)C)C(O)=O
Show InChI InChI=1S/C28H35N3O3/c1-29(2)17-19-9-8-12-21(15-19)27-26(20-10-6-5-7-11-20)23-14-13-22(28(33)34)16-24(23)31(27)18-25(32)30(3)4/h8-9,12-16,20H,5-7,10-11,17-18H2,1-4H3,(H,33,34)
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n/an/a 147n/an/an/an/an/an/a



IRBM (Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against by hepatitis C virus NS5B polymerase

J Med Chem 48: 4547-57 (2005)


Article DOI: 10.1021/jm050056+
BindingDB Entry DOI: 10.7270/Q24B30VN
More data for this
Ligand-Target Pair
RNA-directed RNA polymerase


(Hepatitis C virus)		BDBM50169909
PNG
(3-Cyclohexyl-1-[2-(4-dimethylamino-piperidin-1-yl)...)
Show SMILES CN(C)C1CCN(CC1)C(=O)Cn1c(C#C)c(C2CCCCC2)c2ccc(cc12)C(O)=O
Show InChI InChI=1S/C26H33N3O3/c1-4-22-25(18-8-6-5-7-9-18)21-11-10-19(26(31)32)16-23(21)29(22)17-24(30)28-14-12-20(13-15-28)27(2)3/h1,10-11,16,18,20H,5-9,12-15,17H2,2-3H3,(H,31,32)
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n/an/a 228n/an/an/an/an/an/a



IRBM (Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against by hepatitis C virus NS5B polymerase

J Med Chem 48: 4547-57 (2005)


Article DOI: 10.1021/jm050056+
BindingDB Entry DOI: 10.7270/Q24B30VN
More data for this
Ligand-Target Pair
RNA-directed RNA polymerase


(Hepatitis C virus)		BDBM50169943
PNG
(3-Cyclohexyl-1-[2-(4-dimethylamino-pyrrolidin-2-yl...)
Show SMILES CN(C)C1CNC(C1)C(=O)Cn1c(c(C2CCCCC2)c2cc(ccc12)C(O)=O)-c1ccccc1
Show InChI InChI=1S/C29H35N3O3/c1-31(2)22-16-24(30-17-22)26(33)18-32-25-14-13-21(29(34)35)15-23(25)27(19-9-5-3-6-10-19)28(32)20-11-7-4-8-12-20/h4,7-8,11-15,19,22,24,30H,3,5-6,9-10,16-18H2,1-2H3,(H,34,35)
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IRBM (Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against by hepatitis C virus NS5B polymerase

J Med Chem 48: 4547-57 (2005)


Article DOI: 10.1021/jm050056+
BindingDB Entry DOI: 10.7270/Q24B30VN
More data for this
Ligand-Target Pair
RNA-directed RNA polymerase


(Hepatitis C virus)		BDBM50169940
PNG
(3-Cyclohexyl-1-[2-(4-dimethylamino-piperidin-1-yl)...)
Show SMILES CCc1c(C2CCCCC2)c2ccc(cc2n1CC(=O)N1CCC(CC1)N(C)C)C(O)=O
Show InChI InChI=1S/C26H37N3O3/c1-4-22-25(18-8-6-5-7-9-18)21-11-10-19(26(31)32)16-23(21)29(22)17-24(30)28-14-12-20(13-15-28)27(2)3/h10-11,16,18,20H,4-9,12-15,17H2,1-3H3,(H,31,32)
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IRBM (Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against by hepatitis C virus NS5B polymerase

J Med Chem 48: 4547-57 (2005)


Article DOI: 10.1021/jm050056+
BindingDB Entry DOI: 10.7270/Q24B30VN
More data for this
Ligand-Target Pair
RNA-directed RNA polymerase


(Hepatitis C virus)		BDBM50169914
PNG
(3-Cyclohexyl-1-dimethylcarbamoylmethyl-2-pyridin-3...)
Show SMILES CN(C)C(=O)Cn1c(c(C2CCCCC2)c2ccc(cc12)C(O)=O)-c1cccnc1
Show InChI InChI=1S/C24H27N3O3/c1-26(2)21(28)15-27-20-13-17(24(29)30)10-11-19(20)22(16-7-4-3-5-8-16)23(27)18-9-6-12-25-14-18/h6,9-14,16H,3-5,7-8,15H2,1-2H3,(H,29,30)
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IRBM (Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against by hepatitis C virus NS5B polymerase

J Med Chem 48: 4547-57 (2005)


Article DOI: 10.1021/jm050056+
BindingDB Entry DOI: 10.7270/Q24B30VN
More data for this
Ligand-Target Pair
RNA-directed RNA polymerase


(Hepatitis C virus)		BDBM50169937
PNG
(3-Cyclohexyl-1-[2-(4-methyl-piperazin-1-yl)-2-oxo-...)
Show SMILES CN1CCN(CC1)C(=O)Cn1c(c(C2CCCCC2)c2cc(ccc12)C(O)=O)-c1ccccc1
Show InChI InChI=1S/C28H33N3O3/c1-29-14-16-30(17-15-29)25(32)19-31-24-13-12-22(28(33)34)18-23(24)26(20-8-4-2-5-9-20)27(31)21-10-6-3-7-11-21/h3,6-7,10-13,18,20H,2,4-5,8-9,14-17,19H2,1H3,(H,33,34)
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n/an/a 448n/an/an/an/an/an/a



IRBM (Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against by hepatitis C virus NS5B polymerase

J Med Chem 48: 4547-57 (2005)


Article DOI: 10.1021/jm050056+
BindingDB Entry DOI: 10.7270/Q24B30VN
More data for this
Ligand-Target Pair
RNA-directed RNA polymerase


(Hepatitis C virus)		BDBM50169902
PNG
(3-Cyclohexyl-2-(4-dimethylaminomethyl-phenyl)-1-di...)
Show SMILES CN(C)Cc1ccc(cc1)-c1c(C2CCCCC2)c2ccc(cc2n1CC(=O)N(C)C)C(O)=O
Show InChI InChI=1S/C28H35N3O3/c1-29(2)17-19-10-12-21(13-11-19)27-26(20-8-6-5-7-9-20)23-15-14-22(28(33)34)16-24(23)31(27)18-25(32)30(3)4/h10-16,20H,5-9,17-18H2,1-4H3,(H,33,34)
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n/an/a 920n/an/an/an/an/an/a



IRBM (Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against by hepatitis C virus NS5B polymerase

J Med Chem 48: 4547-57 (2005)


Article DOI: 10.1021/jm050056+
BindingDB Entry DOI: 10.7270/Q24B30VN
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%