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Compile Data Set for Download or QSAR

Found 101 hits with Last Name = 'di marco' and Initial = 's'   
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
Hepatitis C virus NS5B RNA-dependent 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
Hepatitis C virus NS5B RNA-dependent 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
Hepatitis C virus NS5B RNA-dependent 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
Non-structural protein 5B (NS5B)


(Hepatitis C virus genotype 1b (isolate BK) (HCV))
BDBM35554
PNG
(thiophene scaffold, 21)
Show SMILES CC(C)N(C(=O)[C@H]1CC[C@H](C)CC1)c1cc(sc1C(O)=O)-c1ccccc1 |r,wU:9.9,wD:6.5,(-.82,9.12,;-1.74,7.89,;-3.27,8.07,;-1.13,6.48,;.41,6.48,;1.18,5.14,;1.18,7.81,;2.71,7.87,;3.43,9.24,;2.6,10.54,;3.37,11.87,;1.06,10.47,;.35,9.11,;-2.06,5.24,;-3.6,5.26,;-4.09,3.8,;-2.86,2.88,;-1.6,3.77,;-.14,3.28,;1.02,4.29,;.16,1.77,;-5.43,3.03,;-6.76,3.8,;-8.09,3.03,;-8.09,1.49,;-6.76,.72,;-5.43,1.49,)|
Show InChI InChI=1S/C22H27NO3S/c1-14(2)23(21(24)17-11-9-15(3)10-12-17)18-13-19(27-20(18)22(25)26)16-7-5-4-6-8-16/h4-8,13-15,17H,9-12H2,1-3H3,(H,25,26)/t15-,17-
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n/an/a 9n/an/an/an/a7.523



IRBM-MRL Rome



Assay Description
Primer-dependent assays were performed using the homopolymeric template/primer. Compounds, polymerase and template RNA were incubated at RT for 25 mi...


J Med Chem 52: 5217-27 (2009)


Article DOI: 10.1021/jm900517t
BindingDB Entry DOI: 10.7270/Q2X928P4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Hepatitis C virus NS5B RNA-dependent 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
Hepatitis C virus NS5B RNA-dependent 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
Hepatitis C virus NS5B RNA-dependent 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
Hepatitis C virus NS5B RNA-dependent 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
Hepatitis C virus NS5B RNA-dependent 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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n/an/a 11n/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
Hepatitis C virus NS5B RNA-dependent 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
Hepatitis C virus NS5B RNA-dependent 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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n/an/a 12n/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
Hepatitis C virus NS5B RNA-dependent 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
Hepatitis C virus NS5B RNA-dependent 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
Non-structural protein 5B (NS5B)


(Hepatitis C virus genotype 1b (isolate BK) (HCV))
BDBM35570
PNG
(1H-benzo[de]isoquinoline-1,3(2H)-dione, 19)
Show SMILES Brc1cccc(c1)N1C(=O)c2cccc3c(NC4CCN(Cc5ccccc5)CC4)ccc(C1=O)c23
Show InChI InChI=1S/C30H26BrN3O2/c31-21-8-4-9-23(18-21)34-29(35)25-11-5-10-24-27(13-12-26(28(24)25)30(34)36)32-22-14-16-33(17-15-22)19-20-6-2-1-3-7-20/h1-13,18,22,32H,14-17,19H2
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n/an/a<14n/a 2.20E+3n/an/a7.523



IRBM-MRL Rome



Assay Description
Primer-dependent assays were performed using the homopolymeric template/primer. Compounds, polymerase and template RNA were incubated at RT for 25 mi...


J Med Chem 52: 5217-27 (2009)


Article DOI: 10.1021/jm900517t
BindingDB Entry DOI: 10.7270/Q2X928P4
More data for this
Ligand-Target Pair
HCV NS5B Polymerase Mutant (M414T)


(Hepatitis C virus genotype 1b (isolate BK) (HCV))
BDBM35554
PNG
(thiophene scaffold, 21)
Show SMILES CC(C)N(C(=O)[C@H]1CC[C@H](C)CC1)c1cc(sc1C(O)=O)-c1ccccc1 |r,wU:9.9,wD:6.5,(-.82,9.12,;-1.74,7.89,;-3.27,8.07,;-1.13,6.48,;.41,6.48,;1.18,5.14,;1.18,7.81,;2.71,7.87,;3.43,9.24,;2.6,10.54,;3.37,11.87,;1.06,10.47,;.35,9.11,;-2.06,5.24,;-3.6,5.26,;-4.09,3.8,;-2.86,2.88,;-1.6,3.77,;-.14,3.28,;1.02,4.29,;.16,1.77,;-5.43,3.03,;-6.76,3.8,;-8.09,3.03,;-8.09,1.49,;-6.76,.72,;-5.43,1.49,)|
Show InChI InChI=1S/C22H27NO3S/c1-14(2)23(21(24)17-11-9-15(3)10-12-17)18-13-19(27-20(18)22(25)26)16-7-5-4-6-8-16/h4-8,13-15,17H,9-12H2,1-3H3,(H,25,26)/t15-,17-
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n/an/a 16n/an/an/an/a7.523



IRBM-MRL Rome



Assay Description
Primer-dependent assays were performed using the homopolymeric template/primer. Compounds, polymerase and template RNA were incubated at RT for 25 mi...


J Med Chem 52: 5217-27 (2009)


Article DOI: 10.1021/jm900517t
BindingDB Entry DOI: 10.7270/Q2X928P4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Hepatitis C virus NS5B RNA-dependent 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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n/an/a 17n/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
Hepatitis C virus NS5B RNA-dependent 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
Hepatitis C virus NS5B RNA-dependent 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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n/an/a 18n/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
Hepatitis C virus NS5B RNA-dependent 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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n/an/a 18n/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
Hepatitis C virus NS5B RNA-dependent 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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n/an/a 19n/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
Non-structural protein 5B (NS5B)


(Hepatitis C virus genotype 1b (isolate BK) (HCV))
BDBM35563
PNG
(1H-benzo[de]isoquinoline-1,3(2H)-dione, 12)
Show SMILES OCCNc1ccc2C(=O)N(C(=O)c3cccc1c23)c1cccc(Cl)c1
Show InChI InChI=1S/C20H15ClN2O3/c21-12-3-1-4-13(11-12)23-19(25)15-6-2-5-14-17(22-9-10-24)8-7-16(18(14)15)20(23)26/h1-8,11,22,24H,9-10H2
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n/an/a 19n/a 3.80E+3n/an/a7.523



IRBM-MRL Rome



Assay Description
Primer-dependent assays were performed using the homopolymeric template/primer. Compounds, polymerase and template RNA were incubated at RT for 25 mi...


J Med Chem 52: 5217-27 (2009)


Article DOI: 10.1021/jm900517t
BindingDB Entry DOI: 10.7270/Q2X928P4
More data for this
Ligand-Target Pair
Non-structural protein 5B (NS5B)


(Hepatitis C virus genotype 1b (isolate BK) (HCV))
BDBM35553
PNG
(1H-benzo[de]isoquinoline-1,3(2H)-dione, 1)
Show SMILES OCCNc1ccc2C(=O)N(C(=O)c3cccc1c23)c1cccc(Br)c1
Show InChI InChI=1S/C20H15BrN2O3/c21-12-3-1-4-13(11-12)23-19(25)15-6-2-5-14-17(22-9-10-24)8-7-16(18(14)15)20(23)26/h1-8,11,22,24H,9-10H2
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n/an/a 20n/a 7.10E+3n/an/a7.523



IRBM-MRL Rome



Assay Description
Primer-dependent assays were performed using the homopolymeric template/primer. Compounds, polymerase and template RNA were incubated at RT for 25 mi...


J Med Chem 52: 5217-27 (2009)


Article DOI: 10.1021/jm900517t
BindingDB Entry DOI: 10.7270/Q2X928P4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HCV NS5B Polymerase Mutant (P495A)


(Hepatitis C virus genotype 1b (isolate BK) (HCV))
BDBM35553
PNG
(1H-benzo[de]isoquinoline-1,3(2H)-dione, 1)
Show SMILES OCCNc1ccc2C(=O)N(C(=O)c3cccc1c23)c1cccc(Br)c1
Show InChI InChI=1S/C20H15BrN2O3/c21-12-3-1-4-13(11-12)23-19(25)15-6-2-5-14-17(22-9-10-24)8-7-16(18(14)15)20(23)26/h1-8,11,22,24H,9-10H2
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n/an/a 20n/an/an/an/a7.523



IRBM-MRL Rome



Assay Description
Primer-dependent assays were performed using the homopolymeric template/primer. Compounds, polymerase and template RNA were incubated at RT for 25 mi...


J Med Chem 52: 5217-27 (2009)


Article DOI: 10.1021/jm900517t
BindingDB Entry DOI: 10.7270/Q2X928P4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Non-structural protein 5B (NS5B)


(Hepatitis C virus genotype 1b (isolate BK) (HCV))
BDBM35560
PNG
(1H-benzo[de]isoquinoline-1,3(2H)-dione, 9)
Show SMILES COCCNc1ccc2C(=O)N(C(=O)c3cccc1c23)c1cccc(Br)c1
Show InChI InChI=1S/C21H17BrN2O3/c1-27-11-10-23-18-9-8-17-19-15(18)6-3-7-16(19)20(25)24(21(17)26)14-5-2-4-13(22)12-14/h2-9,12,23H,10-11H2,1H3
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n/an/a 24n/an/an/an/a7.523



IRBM-MRL Rome



Assay Description
Primer-dependent assays were performed using the homopolymeric template/primer. Compounds, polymerase and template RNA were incubated at RT for 25 mi...


J Med Chem 52: 5217-27 (2009)


Article DOI: 10.1021/jm900517t
BindingDB Entry DOI: 10.7270/Q2X928P4
More data for this
Ligand-Target Pair
Non-structural protein 5B (NS5B)


(Hepatitis C virus genotype 1b (isolate BK) (HCV))
BDBM35558
PNG
(1H-benzo[de]isoquinoline-1,3(2H)-dione, 7)
Show SMILES CCNc1ccc2C(=O)N(C(=O)c3cccc1c23)c1cccc(Br)c1
Show InChI InChI=1S/C20H15BrN2O2/c1-2-22-17-10-9-16-18-14(17)7-4-8-15(18)19(24)23(20(16)25)13-6-3-5-12(21)11-13/h3-11,22H,2H2,1H3
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n/an/a 29n/an/an/an/a7.523



IRBM-MRL Rome



Assay Description
Primer-dependent assays were performed using the homopolymeric template/primer. Compounds, polymerase and template RNA were incubated at RT for 25 mi...


J Med Chem 52: 5217-27 (2009)


Article DOI: 10.1021/jm900517t
BindingDB Entry DOI: 10.7270/Q2X928P4
More data for this
Ligand-Target Pair
Non-structural protein 5B (NS5B)


(Hepatitis C virus genotype 1b (isolate BK) (HCV))
BDBM35569
PNG
(1H-benzo[de]isoquinoline-1,3(2H)-dione, 18)
Show SMILES Brc1cccc(c1)N1C(=O)c2cccc3c(NC4CCNCC4)ccc(C1=O)c23
Show InChI InChI=1S/C23H20BrN3O2/c24-14-3-1-4-16(13-14)27-22(28)18-6-2-5-17-20(26-15-9-11-25-12-10-15)8-7-19(21(17)18)23(27)29/h1-8,13,15,25-26H,9-12H2
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n/an/a 30n/a 1.90E+3n/an/a7.523



IRBM-MRL Rome



Assay Description
Primer-dependent assays were performed using the homopolymeric template/primer. Compounds, polymerase and template RNA were incubated at RT for 25 mi...


J Med Chem 52: 5217-27 (2009)


Article DOI: 10.1021/jm900517t
BindingDB Entry DOI: 10.7270/Q2X928P4
More data for this
Ligand-Target Pair
Hepatitis C virus NS5B RNA-dependent 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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n/an/a 31n/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
Hepatitis C virus NS5B RNA-dependent 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
HCV NS5B Polymerase Mutant (P495A)


(Hepatitis C virus genotype 1b (isolate BK) (HCV))
BDBM35554
PNG
(thiophene scaffold, 21)
Show SMILES CC(C)N(C(=O)[C@H]1CC[C@H](C)CC1)c1cc(sc1C(O)=O)-c1ccccc1 |r,wU:9.9,wD:6.5,(-.82,9.12,;-1.74,7.89,;-3.27,8.07,;-1.13,6.48,;.41,6.48,;1.18,5.14,;1.18,7.81,;2.71,7.87,;3.43,9.24,;2.6,10.54,;3.37,11.87,;1.06,10.47,;.35,9.11,;-2.06,5.24,;-3.6,5.26,;-4.09,3.8,;-2.86,2.88,;-1.6,3.77,;-.14,3.28,;1.02,4.29,;.16,1.77,;-5.43,3.03,;-6.76,3.8,;-8.09,3.03,;-8.09,1.49,;-6.76,.72,;-5.43,1.49,)|
Show InChI InChI=1S/C22H27NO3S/c1-14(2)23(21(24)17-11-9-15(3)10-12-17)18-13-19(27-20(18)22(25)26)16-7-5-4-6-8-16/h4-8,13-15,17H,9-12H2,1-3H3,(H,25,26)/t15-,17-
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n/an/a 40n/an/an/an/a7.523



IRBM-MRL Rome



Assay Description
Primer-dependent assays were performed using the homopolymeric template/primer. Compounds, polymerase and template RNA were incubated at RT for 25 mi...


J Med Chem 52: 5217-27 (2009)


Article DOI: 10.1021/jm900517t
BindingDB Entry DOI: 10.7270/Q2X928P4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Hepatitis C virus NS5B RNA-dependent 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
Non-structural protein 5B (NS5B)


(Hepatitis C virus genotype 1b (isolate BK) (HCV))
BDBM35571
PNG
(1H-benzo[de]isoquinoline-1,3(2H)-dione, 20 | cis-i...)
Show SMILES OC(=O)[C@@H]1CC[C@@H](CC1)Nc1ccc2C(=O)N(C(=O)c3cccc1c23)c1cccc(Br)c1 |r,wU:6.9,3.2,(-10.33,5.5,;-8.99,6.27,;-8.99,7.81,;-7.66,5.5,;-7.66,3.95,;-6.33,3.18,;-4.99,3.95,;-4.99,5.5,;-6.33,6.27,;-3.66,3.18,;-2.33,3.95,;-2.33,5.5,;-.99,6.27,;.34,5.5,;1.68,6.27,;1.68,7.81,;3.01,5.5,;3.01,3.95,;4.34,3.18,;1.68,3.18,;1.68,1.64,;.34,.87,;-.99,1.64,;-.99,3.18,;.34,3.95,;4.34,6.27,;4.34,7.81,;5.68,8.58,;7.01,7.81,;7.01,6.27,;8.34,5.5,;5.68,5.49,)|
Show InChI InChI=1S/C25H21BrN2O4/c26-15-3-1-4-17(13-15)28-23(29)19-6-2-5-18-21(12-11-20(22(18)19)24(28)30)27-16-9-7-14(8-10-16)25(31)32/h1-6,11-14,16,27H,7-10H2,(H,31,32)/t14-,16+
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n/an/a 42n/a 3.80E+3n/an/a7.523



IRBM-MRL Rome



Assay Description
Primer-dependent assays were performed using the homopolymeric template/primer. Compounds, polymerase and template RNA were incubated at RT for 25 mi...


J Med Chem 52: 5217-27 (2009)


Article DOI: 10.1021/jm900517t
BindingDB Entry DOI: 10.7270/Q2X928P4
More data for this
Ligand-Target Pair
HCV NS5B Polymerase


(Hepatitis C virus genotype 2b (isolate HC-J8) (HCV...)
BDBM35570
PNG
(1H-benzo[de]isoquinoline-1,3(2H)-dione, 19)
Show SMILES Brc1cccc(c1)N1C(=O)c2cccc3c(NC4CCN(Cc5ccccc5)CC4)ccc(C1=O)c23
Show InChI InChI=1S/C30H26BrN3O2/c31-21-8-4-9-23(18-21)34-29(35)25-11-5-10-24-27(13-12-26(28(24)25)30(34)36)32-22-14-16-33(17-15-22)19-20-6-2-1-3-7-20/h1-13,18,22,32H,14-17,19H2
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IRBM-MRL Rome



Assay Description
Primer-dependent assays were performed using the homopolymeric template/primer. Compounds, polymerase and template RNA were incubated at RT for 25 mi...


J Med Chem 52: 5217-27 (2009)


Article DOI: 10.1021/jm900517t
BindingDB Entry DOI: 10.7270/Q2X928P4
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Hepatitis C virus NS5B RNA-dependent 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
Hepatitis C virus NS5B RNA-dependent 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
Hepatitis C virus NS5B RNA-dependent 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
Hepatitis C virus NS5B RNA-dependent 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
Hepatitis C virus NS5B RNA-dependent 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
Hepatitis C virus NS5B RNA-dependent 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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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
Genome polyprotein


(Hepatitis C virus (HCV))
BDBM35553
PNG
(1H-benzo[de]isoquinoline-1,3(2H)-dione, 1)
Show SMILES OCCNc1ccc2C(=O)N(C(=O)c3cccc1c23)c1cccc(Br)c1
Show InChI InChI=1S/C20H15BrN2O3/c21-12-3-1-4-13(11-12)23-19(25)15-6-2-5-14-17(22-9-10-24)8-7-16(18(14)15)20(23)26/h1-8,11,22,24H,9-10H2
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n/an/a 64n/an/an/an/an/an/a



IRBM-MRL Rome



Assay Description
Primer-dependent assays were performed using the homopolymeric template/primer. Compounds, polymerase and template RNA were incubated at RT for 25 mi...


J Med Chem 52: 5217-27 (2009)


Article DOI: 10.1021/jm900517t
BindingDB Entry DOI: 10.7270/Q2X928P4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Non-structural protein 5B (NS5B)


(Hepatitis C virus genotype 1b (isolate BK) (HCV))
BDBM35567
PNG
(1H-benzo[de]isoquinoline-1,3(2H)-dione, 16)
Show SMILES Brc1cccc(c1)N1C(=O)c2cccc3c(NC4CCCCC4)ccc(C1=O)c23
Show InChI InChI=1S/C24H21BrN2O2/c25-15-6-4-9-17(14-15)27-23(28)19-11-5-10-18-21(26-16-7-2-1-3-8-16)13-12-20(22(18)19)24(27)29/h4-6,9-14,16,26H,1-3,7-8H2
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n/an/a 66n/a>5.00E+4n/an/a7.523



IRBM-MRL Rome



Assay Description
Primer-dependent assays were performed using the homopolymeric template/primer. Compounds, polymerase and template RNA were incubated at RT for 25 mi...


J Med Chem 52: 5217-27 (2009)


Article DOI: 10.1021/jm900517t
BindingDB Entry DOI: 10.7270/Q2X928P4
More data for this
Ligand-Target Pair
Hepatitis C virus NS5B RNA-dependent 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
Hepatitis C virus NS5B RNA-dependent 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
Hepatitis C virus NS5B RNA-dependent 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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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
Hepatitis C virus NS5B RNA-dependent 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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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
Hepatitis C virus NS5B RNA-dependent 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
Hepatitis C virus NS5B RNA-dependent 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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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
HCV NS5B Polymerase Mutant (M414T)


(Hepatitis C virus genotype 1b (isolate BK) (HCV))
BDBM35553
PNG
(1H-benzo[de]isoquinoline-1,3(2H)-dione, 1)
Show SMILES OCCNc1ccc2C(=O)N(C(=O)c3cccc1c23)c1cccc(Br)c1
Show InChI InChI=1S/C20H15BrN2O3/c21-12-3-1-4-13(11-12)23-19(25)15-6-2-5-14-17(22-9-10-24)8-7-16(18(14)15)20(23)26/h1-8,11,22,24H,9-10H2
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n/an/a 78n/an/an/an/a7.523



IRBM-MRL Rome



Assay Description
Primer-dependent assays were performed using the homopolymeric template/primer. Compounds, polymerase and template RNA were incubated at RT for 25 mi...


J Med Chem 52: 5217-27 (2009)


Article DOI: 10.1021/jm900517t
BindingDB Entry DOI: 10.7270/Q2X928P4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Hepatitis C virus NS5B RNA-dependent 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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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
HCV NS5B Polymerase


(Hepatitis C virus genotype 2b (isolate HC-J8) (HCV...)
BDBM35566
PNG
(1H-benzo[de]isoquinoline-1,3(2H)-dione, 15)
Show SMILES CC(C)CNc1ccc2C(=O)N(C(=O)c3cccc1c23)c1cccc(Br)c1
Show InChI InChI=1S/C22H19BrN2O2/c1-13(2)12-24-19-10-9-18-20-16(19)7-4-8-17(20)21(26)25(22(18)27)15-6-3-5-14(23)11-15/h3-11,13,24H,12H2,1-2H3
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IRBM-MRL Rome



Assay Description
Primer-dependent assays were performed using the homopolymeric template/primer. Compounds, polymerase and template RNA were incubated at RT for 25 mi...


J Med Chem 52: 5217-27 (2009)


Article DOI: 10.1021/jm900517t
BindingDB Entry DOI: 10.7270/Q2X928P4
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Hepatitis C virus NS5B RNA-dependent 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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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
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