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Compile Data Set for Download or QSAR

Found 189 hits of ic50 for UniProtKB: P26664   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kcal/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Genome polyprotein


(Hepatitis C virus (HCV))		BDBM307515
PNG
(US10150740, Example 11)
Show SMILES COc1cc-2c(CN(CC(C)C)n3cc(C(O)=O)c(=O)cc-23)cc1OCC(C)(C)CO
Show InChI InChI=1S/C23H30N2O6/c1-14(2)9-24-10-15-6-21(31-13-23(3,4)12-26)20(30-5)7-16(15)18-8-19(27)17(22(28)29)11-25(18)24/h6-8,11,14,26H,9-10,12-13H2,1-5H3,(H,28,29)
PDB

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n/an/a 39n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
HepG2.2.15 cells (Acs et al. Proc Natl Acad Sci USA, 84, (1987), 4641-4), a constitutively HBV-expressing cell line were cultured in DMEM+Glutamax-I ...

US Patent US10150740 (2018)


BindingDB Entry DOI: 10.7270/Q2RN39WH
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV))		BDBM307512
PNG
(US10150740, Example 8)
Show SMILES COc1cc-2c(CN(CC(C)C)n3cc(C(O)=O)c(=O)cc-23)cc1OCC1CCOCC1
Show InChI InChI=1S/C24H30N2O6/c1-15(2)11-25-12-17-8-23(32-14-16-4-6-31-7-5-16)22(30-3)9-18(17)20-10-21(27)19(24(28)29)13-26(20)25/h8-10,13,15-16H,4-7,11-12,14H2,1-3H3,(H,28,29)
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n/an/a 44n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
HepG2.2.15 cells (Acs et al. Proc Natl Acad Sci USA, 84, (1987), 4641-4), a constitutively HBV-expressing cell line were cultured in DMEM+Glutamax-I ...

US Patent US10150740 (2018)


BindingDB Entry DOI: 10.7270/Q2RN39WH
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV))		BDBM50158837
PNG
(4-(3'',5''-Dichloro-2''-cyano-biphenyl-3-yl)-2,4-d...)
Show SMILES OC(=O)C(=O)CC(=O)c1cccc(c1)-c1cc(Cl)cc(Cl)c1C#N
Show InChI InChI=1S/C17H9Cl2NO4/c18-11-5-12(13(8-20)14(19)6-11)9-2-1-3-10(4-9)15(21)7-16(22)17(23)24/h1-6H,7H2,(H,23,24)
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n/an/a 45n/an/an/an/an/an/a



University of Wollongong

Curated by ChEMBL


Assay Description
Inhibitory concentration against hepatitis C virus polymerase

J Med Chem 48: 1-20 (2005)


Article DOI: 10.1021/jm0400101
BindingDB Entry DOI: 10.7270/Q2XP75Q1
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV))		BDBM307518
PNG
(US10150740, Example 14)
Show SMILES COc1cc-2c(CN(CC(C)C)n3cc(C(O)=O)c(=O)cc-23)cc1OCCCCCNC(=O)OC(C)(C)C
Show InChI InChI=1S/C28H39N3O7/c1-18(2)15-30-16-19-12-25(37-11-9-7-8-10-29-27(35)38-28(3,4)5)24(36-6)13-20(19)22-14-23(32)21(26(33)34)17-31(22)30/h12-14,17-18H,7-11,15-16H2,1-6H3,(H,29,35)(H,33,34)
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n/an/a 47n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
HepG2.2.15 cells (Acs et al. Proc Natl Acad Sci USA, 84, (1987), 4641-4), a constitutively HBV-expressing cell line were cultured in DMEM+Glutamax-I ...

US Patent US10150740 (2018)


BindingDB Entry DOI: 10.7270/Q2RN39WH
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV))		BDBM307510
PNG
(US10150740, Example 6)
Show SMILES COCCCOc1cc2CN(CC(C)C)n3cc(C(O)=O)c(=O)cc3-c2cc1OC
Show InChI InChI=1S/C22H28N2O6/c1-14(2)11-23-12-15-8-21(30-7-5-6-28-3)20(29-4)9-16(15)18-10-19(25)17(22(26)27)13-24(18)23/h8-10,13-14H,5-7,11-12H2,1-4H3,(H,26,27)
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n/an/a 53n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
HepG2.2.15 cells (Acs et al. Proc Natl Acad Sci USA, 84, (1987), 4641-4), a constitutively HBV-expressing cell line were cultured in DMEM+Glutamax-I ...

US Patent US10150740 (2018)


BindingDB Entry DOI: 10.7270/Q2RN39WH
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV))		BDBM50125376
PNG
(CHEMBL275290 | {(S)-3-[(S)-3-Cyclohexyl-2-((2S,3S)...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)c1cnccn1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(F)F)C(=O)C(=O)NCC(O)=O
Show InChI InChI=1S/C33H49F2N7O8/c1-5-19(4)27(42-30(47)22(13-18(2)3)40-31(48)24-16-36-11-12-37-24)32(49)41-23(14-20-9-7-6-8-10-20)29(46)39-21(15-25(34)35)28(45)33(50)38-17-26(43)44/h11-12,16,18-23,25,27H,5-10,13-15,17H2,1-4H3,(H,38,50)(H,39,46)(H,40,48)(H,41,49)(H,42,47)(H,43,44)/t19-,21-,22-,23-,27-/m0/s1
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n/an/a 60n/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound against HCV NS3 protease was determined

Bioorg Med Chem Lett 13: 1111-4 (2003)


BindingDB Entry DOI: 10.7270/Q2HQ3Z8T
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)
Genome polyprotein


(Hepatitis C virus (HCV))		BDBM50158839
PNG
(4-(5''-Bromo-2''-cyano-biphenyl-3-yl)-2,4-dioxo-bu...)
Show SMILES OC(=O)C(=O)CC(=O)c1cccc(c1)-c1cc(Br)ccc1C#N
Show InChI InChI=1S/C17H10BrNO4/c18-13-5-4-12(9-19)14(7-13)10-2-1-3-11(6-10)15(20)8-16(21)17(22)23/h1-7H,8H2,(H,22,23)
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n/an/a 100n/an/an/an/an/an/a



University of Wollongong

Curated by ChEMBL


Assay Description
Inhibitory concentration against hepatitis C virus polymerase

J Med Chem 48: 1-20 (2005)


Article DOI: 10.1021/jm0400101
BindingDB Entry DOI: 10.7270/Q2XP75Q1
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV))		BDBM50158845
PNG
(2-(3-(3-(2-chlorobenzyl)ureido)thiophen-2-yl)-5,6-...)
Show SMILES OC(=O)c1nc([nH]c(=O)c1O)-c1sccc1NC(=O)NCc1ccccc1Cl
Show InChI InChI=1S/C17H13ClN4O5S/c18-9-4-2-1-3-8(9)7-19-17(27)20-10-5-6-28-13(10)14-21-11(16(25)26)12(23)15(24)22-14/h1-6,23H,7H2,(H,25,26)(H2,19,20,27)(H,21,22,24)
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n/an/a 100n/an/an/an/an/an/a



University of Wollongong

Curated by ChEMBL


Assay Description
Inhibitory concentration against hepatitis C virus polymerase

J Med Chem 48: 1-20 (2005)


Article DOI: 10.1021/jm0400101
BindingDB Entry DOI: 10.7270/Q2XP75Q1
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV))		BDBM50158815
PNG
(4-(3''-Chloro-2''-cyano-biphenyl-3-yl)-2,4-dioxo-b...)
Show SMILES OC(=O)C(=O)CC(=O)c1cccc(c1)-c1cccc(Cl)c1C#N
Show InChI InChI=1S/C17H10ClNO4/c18-14-6-2-5-12(13(14)9-19)10-3-1-4-11(7-10)15(20)8-16(21)17(22)23/h1-7H,8H2,(H,22,23)
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n/an/a 110n/an/an/an/an/an/a



University of Wollongong

Curated by ChEMBL


Assay Description
Inhibitory concentration against hepatitis C virus polymerase

J Med Chem 48: 1-20 (2005)


Article DOI: 10.1021/jm0400101
BindingDB Entry DOI: 10.7270/Q2XP75Q1
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV))		BDBM307517
PNG
(US10150740, Example 13)
Show SMILES COc1cc-2c(CN(CC(C)C)n3cc(C(O)=O)c(=O)cc-23)cc1OCCC[N+]#[C-]
Show InChI InChI=1S/C22H25N3O5/c1-14(2)11-24-12-15-8-21(30-7-5-6-23-3)20(29-4)9-16(15)18-10-19(26)17(22(27)28)13-25(18)24/h8-10,13-14H,5-7,11-12H2,1-2,4H3,(H,27,28)
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n/an/a 110n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
HepG2.2.15 cells (Acs et al. Proc Natl Acad Sci USA, 84, (1987), 4641-4), a constitutively HBV-expressing cell line were cultured in DMEM+Glutamax-I ...

US Patent US10150740 (2018)


BindingDB Entry DOI: 10.7270/Q2RN39WH
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV))		BDBM307511
PNG
(US10150740, Example 7)
Show SMILES COc1cc-2c(CN(CC(C)C)n3cc(C(O)=O)c(=O)cc-23)cc1OCC(F)(F)F
Show InChI InChI=1S/C20H21F3N2O5/c1-11(2)7-24-8-12-4-18(30-10-20(21,22)23)17(29-3)5-13(12)15-6-16(26)14(19(27)28)9-25(15)24/h4-6,9,11H,7-8,10H2,1-3H3,(H,27,28)
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n/an/a 172n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
HepG2.2.15 cells (Acs et al. Proc Natl Acad Sci USA, 84, (1987), 4641-4), a constitutively HBV-expressing cell line were cultured in DMEM+Glutamax-I ...

US Patent US10150740 (2018)


BindingDB Entry DOI: 10.7270/Q2RN39WH
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV))		BDBM307514
PNG
(US10150740, Example 10)
Show SMILES COc1cc-2c(CN(CC(C)C)n3cc(C(O)=O)c(=O)cc-23)cc1OCCN1CCOCC1
Show InChI InChI=1S/C24H31N3O6/c1-16(2)13-26-14-17-10-23(33-9-6-25-4-7-32-8-5-25)22(31-3)11-18(17)20-12-21(28)19(24(29)30)15-27(20)26/h10-12,15-16H,4-9,13-14H2,1-3H3,(H,29,30)
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n/an/a 225n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
HepG2.2.15 cells (Acs et al. Proc Natl Acad Sci USA, 84, (1987), 4641-4), a constitutively HBV-expressing cell line were cultured in DMEM+Glutamax-I ...

US Patent US10150740 (2018)


BindingDB Entry DOI: 10.7270/Q2RN39WH
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV))		BDBM50125388
PNG
(CHEMBL13256 | {(S)-3-[(S)-3-Cyclohexyl-2-((2S,3S)-...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)c1cnccn1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC)C(=O)C(=O)NCC(O)=O
Show InChI InChI=1S/C33H51N7O8/c1-6-20(5)27(40-30(45)23(15-19(3)4)38-31(46)25-17-34-13-14-35-25)32(47)39-24(16-21-11-9-8-10-12-21)29(44)37-22(7-2)28(43)33(48)36-18-26(41)42/h13-14,17,19-24,27H,6-12,15-16,18H2,1-5H3,(H,36,48)(H,37,44)(H,38,46)(H,39,47)(H,40,45)(H,41,42)/t20-,22-,23-,24-,27-/m0/s1
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n/an/a 230n/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound against HCV NS3 protease was determined

Bioorg Med Chem Lett 13: 1111-4 (2003)


BindingDB Entry DOI: 10.7270/Q2HQ3Z8T
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV))		BDBM307509
PNG
(US10150740, Example 5)
Show SMILES COc1cc2CN(CC(C)C)n3cc(C(O)=O)c(=O)cc3-c2cc1OC
Show InChI InChI=1S/C19H22N2O5/c1-11(2)8-20-9-12-5-17(25-3)18(26-4)6-13(12)15-7-16(22)14(19(23)24)10-21(15)20/h5-7,10-11H,8-9H2,1-4H3,(H,23,24)
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n/an/a 248n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
HepG2.2.15 cells (Acs et al. Proc Natl Acad Sci USA, 84, (1987), 4641-4), a constitutively HBV-expressing cell line were cultured in DMEM+Glutamax-I ...

US Patent US10150740 (2018)


BindingDB Entry DOI: 10.7270/Q2RN39WH
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV))		BDBM50110153
PNG
((S)-3-[(S)-2-((S)-2-tert-Butoxycarbonylamino-4-car...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(F)F)C(=O)N[C@@H](CC(F)F)C(=O)C(O)=O
Show InChI InChI=1S/C19H27F4N3O9/c1-19(2,3)35-18(34)26-8(4-5-13(27)28)15(30)25-10(7-12(22)23)16(31)24-9(6-11(20)21)14(29)17(32)33/h8-12H,4-7H2,1-3H3,(H,24,31)(H,25,30)(H,26,34)(H,27,28)(H,32,33)/t8-,9-,10-/m0/s1
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n/an/a 300n/an/an/an/an/an/a



IRBM, MRL Rome

Curated by ChEMBL


Assay Description
Inhibition to hepatitis C virus (HCV) NS3/NS4A serine protease

Bioorg Med Chem Lett 12: 705-8 (2002)


BindingDB Entry DOI: 10.7270/Q24X572V
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV))		BDBM50110146
PNG
((S)-3-[(S)-2-((S)-2-tert-Butoxycarbonylamino-4-car...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(F)F)C(=O)C(O)=O
Show InChI InChI=1S/C21H33F2N3O9/c1-10(2)8-13(18(31)24-12(9-14(22)23)16(29)19(32)33)25-17(30)11(6-7-15(27)28)26-20(34)35-21(3,4)5/h10-14H,6-9H2,1-5H3,(H,24,31)(H,25,30)(H,26,34)(H,27,28)(H,32,33)/t11-,12-,13-/m0/s1
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n/an/a 330n/an/an/an/an/an/a



IRBM, MRL Rome

Curated by ChEMBL


Assay Description
Inhibition to hepatitis C virus (HCV) NS3/NS4A serine protease

Bioorg Med Chem Lett 12: 705-8 (2002)


BindingDB Entry DOI: 10.7270/Q24X572V
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Genome polyprotein


(Hepatitis C virus (HCV))		BDBM50158822
PNG
(4-[2-(5-Bromo-2-cyano-phenoxy)-phenyl]-2,4-dioxo-b...)
Show SMILES OC(=O)C(=O)CC(=O)c1ccccc1Oc1cc(Br)ccc1C#N
Show InChI InChI=1S/C17H10BrNO5/c18-11-6-5-10(9-19)16(7-11)24-15-4-2-1-3-12(15)13(20)8-14(21)17(22)23/h1-7H,8H2,(H,22,23)
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n/an/a 350n/an/an/an/an/an/a



University of Wollongong

Curated by ChEMBL


Assay Description
Inhibitory concentration against hepatitis C virus polymerase

J Med Chem 48: 1-20 (2005)


Article DOI: 10.1021/jm0400101
BindingDB Entry DOI: 10.7270/Q2XP75Q1
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV))		BDBM50110145
PNG
((S)-3-[(S)-2-((S)-2-tert-Butoxycarbonylamino-2-cyc...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCC1)C(=O)N[C@@H](CC(F)F)C(=O)C(O)=O
Show InChI InChI=1S/C23H37F2N3O7/c1-12(2)10-15(19(30)26-14(11-16(24)25)18(29)21(32)33)27-20(31)17(13-8-6-7-9-13)28-22(34)35-23(3,4)5/h12-17H,6-11H2,1-5H3,(H,26,30)(H,27,31)(H,28,34)(H,32,33)/t14-,15-,17-/m0/s1
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n/an/a 380n/an/an/an/an/an/a



IRBM, MRL Rome

Curated by ChEMBL


Assay Description
Inhibition to hepatitis C virus (HCV) NS3/NS4A serine protease

Bioorg Med Chem Lett 12: 705-8 (2002)


BindingDB Entry DOI: 10.7270/Q24X572V
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV))		BDBM50139666
PNG
(5-(4-Acetyl-phenyl)-3-(2,4-dimethyl-benzenesulfony...)
Show SMILES CC(=O)c1ccc(cc1)-c1cc(NS(=O)(=O)c2ccc(C)cc2C)c(s1)C(O)=O
Show InChI InChI=1S/C21H19NO5S2/c1-12-4-9-19(13(2)10-12)29(26,27)22-17-11-18(28-20(17)21(24)25)16-7-5-15(6-8-16)14(3)23/h4-11,22H,1-3H3,(H,24,25)
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n/an/a 390n/an/an/an/an/an/a



Shire BioChem Inc.

Curated by ChEMBL


Assay Description
Inhibition of HCV NS5B polymerase

Bioorg Med Chem Lett 14: 793-6 (2004)


BindingDB Entry DOI: 10.7270/Q2PV6JSN
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV))		BDBM50125392
PNG
((S)-4-((S)-1-{(S)-1-[(S)-2-((S)-1-Allylaminooxalyl...)
Show SMILES CC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](N)CC(O)=O)C(C)C)C(C)C)C(=O)C(=O)NCC=C
Show InChI InChI=1S/C32H51N7O11/c1-7-13-34-31(49)26(44)19(8-2)35-29(47)21-10-9-14-39(21)32(50)25(17(5)6)38-30(48)24(16(3)4)37-28(46)20(11-12-22(40)41)36-27(45)18(33)15-23(42)43/h7,16-21,24-25H,1,8-15,33H2,2-6H3,(H,34,49)(H,35,47)(H,36,45)(H,37,46)(H,38,48)(H,40,41)(H,42,43)/t18-,19-,20-,21-,24-,25-/m0/s1
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n/an/a 420n/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound against HCV NS3 protease was determined

Bioorg Med Chem Lett 13: 1111-4 (2003)


BindingDB Entry DOI: 10.7270/Q2HQ3Z8T
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV))		BDBM50110143
PNG
(4-{(S)-1-[(S)-1-((S)-3,3-Difluoro-1-oxalyl-propylc...)
Show SMILES CCC(C)[C@H](NC(=O)OCc1ccc(cc1)C(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(F)F)C(=O)C(O)=O
Show InChI InChI=1S/C26H35F2N3O9/c1-5-14(4)20(31-26(39)40-12-15-6-8-16(9-7-15)24(35)36)23(34)30-18(10-13(2)3)22(33)29-17(11-19(27)28)21(32)25(37)38/h6-9,13-14,17-20H,5,10-12H2,1-4H3,(H,29,33)(H,30,34)(H,31,39)(H,35,36)(H,37,38)/t14?,17-,18-,20-/m0/s1
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n/an/a 440n/an/an/an/an/an/a



IRBM, MRL Rome

Curated by ChEMBL


Assay Description
Inhibition to hepatitis C virus (HCV) NS3/NS4A serine protease

Bioorg Med Chem Lett 12: 705-8 (2002)


BindingDB Entry DOI: 10.7270/Q24X572V
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV))		BDBM50110134
PNG
((S)-3-[(S)-2-((S)-2-tert-Butoxycarbonylamino-3-met...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)N[C@@H](CC(F)F)C(=O)C(O)=O
Show InChI InChI=1S/C21H35F2N3O7/c1-10(2)8-13(17(28)24-12(9-14(22)23)16(27)19(30)31)25-18(29)15(11(3)4)26-20(32)33-21(5,6)7/h10-15H,8-9H2,1-7H3,(H,24,28)(H,25,29)(H,26,32)(H,30,31)/t12-,13-,15-/m0/s1
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n/an/a 460n/an/an/an/an/an/a



IRBM, MRL Rome

Curated by ChEMBL


Assay Description
Inhibition to hepatitis C virus (HCV) NS3/NS4A serine protease

Bioorg Med Chem Lett 12: 705-8 (2002)


BindingDB Entry DOI: 10.7270/Q24X572V
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV))		BDBM307519
PNG
(US10150740, Example 15)
Show SMILES COc1cc-2c(CN(CC(C)C)n3cc(C(O)=O)c(=O)cc-23)cc1OCCCCCN
Show InChI InChI=1S/C23H31N3O5/c1-15(2)12-25-13-16-9-22(31-8-6-4-5-7-24)21(30-3)10-17(16)19-11-20(27)18(23(28)29)14-26(19)25/h9-11,14-15H,4-8,12-13,24H2,1-3H3,(H,28,29)
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n/an/a 500n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
HepG2.2.15 cells (Acs et al. Proc Natl Acad Sci USA, 84, (1987), 4641-4), a constitutively HBV-expressing cell line were cultured in DMEM+Glutamax-I ...

US Patent US10150740 (2018)


BindingDB Entry DOI: 10.7270/Q2RN39WH
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV))		BDBM307513
PNG
(US10150740, Example 9)
Show SMILES COc1cc-2c(CN(CC(C)C)n3cc(C(O)=O)c(=O)cc-23)cc1OCCCS(C)(=O)=O
Show InChI InChI=1S/C22H28N2O7S/c1-14(2)11-23-12-15-8-21(31-6-5-7-32(4,28)29)20(30-3)9-16(15)18-10-19(25)17(22(26)27)13-24(18)23/h8-10,13-14H,5-7,11-12H2,1-4H3,(H,26,27)
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n/an/a 624n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
HepG2.2.15 cells (Acs et al. Proc Natl Acad Sci USA, 84, (1987), 4641-4), a constitutively HBV-expressing cell line were cultured in DMEM+Glutamax-I ...

US Patent US10150740 (2018)


BindingDB Entry DOI: 10.7270/Q2RN39WH
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV))		BDBM307507
PNG
(US10150740, Example 3)
Show SMILES COc1cc2CN(CC=C)n3cc(C(O)=O)c(=O)cc3-c2cc1OC
Show InChI InChI=1S/C18H18N2O5/c1-4-5-19-9-11-6-16(24-2)17(25-3)7-12(11)14-8-15(21)13(18(22)23)10-20(14)19/h4,6-8,10H,1,5,9H2,2-3H3,(H,22,23)
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n/an/a 740n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
HepG2.2.15 cells (Acs et al. Proc Natl Acad Sci USA, 84, (1987), 4641-4), a constitutively HBV-expressing cell line were cultured in DMEM+Glutamax-I ...

US Patent US10150740 (2018)


BindingDB Entry DOI: 10.7270/Q2RN39WH
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV))		BDBM50139669
PNG
(3-(4-Chloro-2-methyl-benzenesulfonylamino)-5-pheny...)
Show SMILES Cc1cc(Cl)ccc1S(=O)(=O)Nc1cc(sc1C(O)=O)-c1ccccc1
Show InChI InChI=1S/C18H14ClNO4S2/c1-11-9-13(19)7-8-16(11)26(23,24)20-14-10-15(25-17(14)18(21)22)12-5-3-2-4-6-12/h2-10,20H,1H3,(H,21,22)
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n/an/a 750n/an/an/an/an/an/a



Shire BioChem Inc.

Curated by ChEMBL


Assay Description
Inhibition of HCV NS5B polymerase

Bioorg Med Chem Lett 14: 793-6 (2004)


BindingDB Entry DOI: 10.7270/Q2PV6JSN
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV))		BDBM50410369
PNG
(CHEMBL363650)
Show SMILES COc1ccc2c(O[C@@H]3C[C@H](C(C3)C(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)C3CCCCC3)C(C)C)C(=O)CC3(CC3)C(O)=O)ccnc2c1
Show InChI InChI=1S/C36H47N3O8/c1-20(2)31(39-34(43)32(38-21(3)40)22-8-6-5-7-9-22)33(42)27-17-24(16-26(27)29(41)19-36(13-14-36)35(44)45)47-30-12-15-37-28-18-23(46-4)10-11-25(28)30/h10-12,15,18,20,22,24,26-27,31-32H,5-9,13-14,16-17,19H2,1-4H3,(H,38,40)(H,39,43)(H,44,45)/t24-,26-,27?,31+,32+/m1/s1
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n/an/a 794n/an/an/an/an/an/a



IMIM/Universitat Pompeu Fabra

Curated by ChEMBL


Assay Description
Inhibitory concentration against hepatitis C virus NS3 protease (IC50 spans 2.5 log units)

J Med Chem 48: 2687-94 (2005)


Article DOI: 10.1021/jm049113+
BindingDB Entry DOI: 10.7270/Q29S1QH4
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV))		BDBM30406
PNG
(CHEMBL176058 | benzo[1,2,4]thiadiazine-1,1-dioxide...)
Show SMILES CC(C)CCn1c2ccccc2c(O)c(C2=Nc3ccccc3S(=O)(=O)N2)c1=O |t:16|
Show InChI InChI=1S/C21H21N3O4S/c1-13(2)11-12-24-16-9-5-3-7-14(16)19(25)18(21(24)26)20-22-15-8-4-6-10-17(15)29(27,28)23-20/h3-10,13,25H,11-12H2,1-2H3,(H,22,23)
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n/an/a 800n/an/an/an/an/an/a



University of Wollongong

Curated by ChEMBL


Assay Description
Inhibitory concentration against hepatitis C virus polymerase

J Med Chem 48: 1-20 (2005)


Article DOI: 10.1021/jm0400101
BindingDB Entry DOI: 10.7270/Q2XP75Q1
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV))		BDBM50144349
PNG
(4-[2-((S)-4,4-Difluoro-2-{[(2S,4S)-1-(2-isobutoxyc...)
Show SMILES CC(C)COC(=O)N[C@@H](C(C)C)C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@H](CC(F)F)C(=O)NCCc1c(F)cc(cc1F)C(O)=O)c1ccccc1
Show InChI InChI=1S/C34H42F4N4O7/c1-18(2)17-49-34(48)41-29(19(3)4)32(45)42-16-22(20-8-6-5-7-9-20)14-27(42)31(44)40-26(15-28(37)38)30(43)39-11-10-23-24(35)12-21(33(46)47)13-25(23)36/h5-9,12-13,18-19,22,26-29H,10-11,14-17H2,1-4H3,(H,39,43)(H,40,44)(H,41,48)(H,46,47)/t22-,26+,27+,29+/m1/s1
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n/an/a 900n/an/an/an/an/an/a



IRBM, MRL Rome

Curated by ChEMBL


Assay Description
Inhibition of Hepatitis C virus NS3 protease in vitro.

Bioorg Med Chem Lett 14: 2151-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.032
BindingDB Entry DOI: 10.7270/Q2HH6JJH
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV))		BDBM50110130
PNG
((S)-3-[(S)-2-((S)-2-tert-Butoxycarbonylamino-3-met...)
Show SMILES CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(F)F)C(=O)C(O)=O
Show InChI InChI=1S/C22H37F2N3O7/c1-8-12(4)16(27-21(33)34-22(5,6)7)19(30)26-14(9-11(2)3)18(29)25-13(10-15(23)24)17(28)20(31)32/h11-16H,8-10H2,1-7H3,(H,25,29)(H,26,30)(H,27,33)(H,31,32)/t12-,13-,14-,16-/m0/s1
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n/an/a 1.00E+3n/an/an/an/an/an/a



IRBM, MRL Rome

Curated by ChEMBL


Assay Description
Inhibition to hepatitis C virus (HCV) NS3/NS4A serine protease

Bioorg Med Chem Lett 12: 705-8 (2002)


BindingDB Entry DOI: 10.7270/Q24X572V
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV))		BDBM50139657
PNG
(3-(2,4-Dimethyl-benzenesulfonylamino)-5-phenyl-thi...)
Show SMILES Cc1ccc(c(C)c1)S(=O)(=O)Nc1cc(sc1C(O)=O)-c1ccccc1
Show InChI InChI=1S/C19H17NO4S2/c1-12-8-9-17(13(2)10-12)26(23,24)20-15-11-16(25-18(15)19(21)22)14-6-4-3-5-7-14/h3-11,20H,1-2H3,(H,21,22)
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n/an/a 1.00E+3n/an/an/an/an/an/a



Shire BioChem Inc

Curated by ChEMBL


Assay Description
In vitro inhibition of Hepatitis C polymerase.

Bioorg Med Chem Lett 14: 797-800 (2004)


BindingDB Entry DOI: 10.7270/Q2K35T2N
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV))		BDBM50139657
PNG
(3-(2,4-Dimethyl-benzenesulfonylamino)-5-phenyl-thi...)
Show SMILES Cc1ccc(c(C)c1)S(=O)(=O)Nc1cc(sc1C(O)=O)-c1ccccc1
Show InChI InChI=1S/C19H17NO4S2/c1-12-8-9-17(13(2)10-12)26(23,24)20-15-11-16(25-18(15)19(21)22)14-6-4-3-5-7-14/h3-11,20H,1-2H3,(H,21,22)
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n/an/a 1.00E+3n/an/an/an/an/an/a



Shire BioChem Inc.

Curated by ChEMBL


Assay Description
Inhibition of HCV NS5B polymerase

Bioorg Med Chem Lett 14: 793-6 (2004)


BindingDB Entry DOI: 10.7270/Q2PV6JSN
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV))		BDBM50139682
PNG
(3-[(4-Chloro-benzoyl)-methyl-amino]-5-phenyl-thiop...)
Show SMILES CN(C(=O)c1ccc(Cl)cc1)c1cc(sc1C(O)=O)-c1ccccc1
Show InChI InChI=1S/C19H14ClNO3S/c1-21(18(22)13-7-9-14(20)10-8-13)15-11-16(25-17(15)19(23)24)12-5-3-2-4-6-12/h2-11H,1H3,(H,23,24)
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n/an/a 1.20E+3n/an/an/an/an/an/a



Shire BioChem Inc

Curated by ChEMBL


Assay Description
In vitro inhibition of Hepatitis C polymerase.

Bioorg Med Chem Lett 14: 797-800 (2004)


BindingDB Entry DOI: 10.7270/Q2K35T2N
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV))		BDBM50139683
PNG
(3-[(2,4-DICHLOROBENZOYL)(ISOPROPYL)AMINO]-5-PHENYL...)
Show SMILES CC(C)N(C(=O)c1ccc(Cl)cc1Cl)c1cc(sc1C(O)=O)-c1ccccc1
Show InChI InChI=1S/C21H17Cl2NO3S/c1-12(2)24(20(25)15-9-8-14(22)10-16(15)23)17-11-18(28-19(17)21(26)27)13-6-4-3-5-7-13/h3-12H,1-2H3,(H,26,27)
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n/an/a 1.20E+3n/an/an/an/an/an/a



Shire BioChem Inc

Curated by ChEMBL


Assay Description
In vitro inhibition of Hepatitis C polymerase.

Bioorg Med Chem Lett 14: 797-800 (2004)


BindingDB Entry DOI: 10.7270/Q2K35T2N
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV))		BDBM50125371
PNG
((S)-2-{(S)-3-[(S)-3-Cyclohexyl-2-((2S,3S)-3-methyl...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)c1cnccn1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC)C(=O)C(=O)N[C@@H](C)C(O)=O
Show InChI InChI=1S/C34H53N7O8/c1-7-20(5)27(41-30(44)24(16-19(3)4)39-31(45)26-18-35-14-15-36-26)32(46)40-25(17-22-12-10-9-11-13-22)29(43)38-23(8-2)28(42)33(47)37-21(6)34(48)49/h14-15,18-25,27H,7-13,16-17H2,1-6H3,(H,37,47)(H,38,43)(H,39,45)(H,40,46)(H,41,44)(H,48,49)/t20-,21-,23-,24-,25-,27-/m0/s1
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n/an/a 1.30E+3n/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound against HCV NS3 protease was determined

Bioorg Med Chem Lett 13: 1111-4 (2003)


BindingDB Entry DOI: 10.7270/Q2HQ3Z8T
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV))		BDBM50110156
PNG
((S)-3-[(S)-2-((2S,3S)-2-Benzyloxycarbonylamino-3-m...)
Show SMILES CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(F)F)C(=O)C(O)=O
Show InChI InChI=1S/C28H39F2N3O7/c1-3-17(2)23(33-28(39)40-16-19-12-8-5-9-13-19)26(36)32-21(14-18-10-6-4-7-11-18)25(35)31-20(15-22(29)30)24(34)27(37)38/h5,8-9,12-13,17-18,20-23H,3-4,6-7,10-11,14-16H2,1-2H3,(H,31,35)(H,32,36)(H,33,39)(H,37,38)/t17-,20-,21-,23-/m0/s1
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n/an/a 1.40E+3n/an/an/an/an/an/a



IRBM, MRL Rome

Curated by ChEMBL


Assay Description
Inhibition to hepatitis C virus (HCV) NS3/NS4A serine protease

Bioorg Med Chem Lett 12: 705-8 (2002)


BindingDB Entry DOI: 10.7270/Q24X572V
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV))		BDBM50139676
PNG
(3-[(2,4-Dimethyl-benzoyl)-methyl-amino]-5-phenyl-t...)
Show SMILES CN(C(=O)c1ccc(C)cc1C)c1cc(sc1C(O)=O)-c1ccccc1
Show InChI InChI=1S/C21H19NO3S/c1-13-9-10-16(14(2)11-13)20(23)22(3)17-12-18(26-19(17)21(24)25)15-7-5-4-6-8-15/h4-12H,1-3H3,(H,24,25)
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n/an/a 1.40E+3n/an/an/an/an/an/a



Shire BioChem Inc

Curated by ChEMBL


Assay Description
In vitro inhibition of Hepatitis C polymerase.

Bioorg Med Chem Lett 14: 797-800 (2004)


BindingDB Entry DOI: 10.7270/Q2K35T2N
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV))		BDBM50139659
PNG
(5-(4-Acetyl-phenyl)-3-(toluene-2-sulfonylamino)-th...)
Show SMILES CC(=O)c1ccc(cc1)-c1cc(NS(=O)(=O)c2ccccc2C)c(s1)C(O)=O
Show InChI InChI=1S/C20H17NO5S2/c1-12-5-3-4-6-18(12)28(25,26)21-16-11-17(27-19(16)20(23)24)15-9-7-14(8-10-15)13(2)22/h3-11,21H,1-2H3,(H,23,24)
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n/an/a 1.40E+3n/an/an/an/an/an/a



Shire BioChem Inc.

Curated by ChEMBL


Assay Description
Inhibition of HCV NS5B polymerase

Bioorg Med Chem Lett 14: 793-6 (2004)


BindingDB Entry DOI: 10.7270/Q2PV6JSN
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV))		BDBM50125378
PNG
(CHEMBL274547 | Pyrazine-2-carboxylic acid ((S)-1-{...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)c1cnccn1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC)C(=O)C(=O)NCC#C
Show InChI InChI=1S/C34H51N7O6/c1-7-15-37-34(47)29(42)24(9-3)38-30(43)26(19-23-13-11-10-12-14-23)40-33(46)28(22(6)8-2)41-31(44)25(18-21(4)5)39-32(45)27-20-35-16-17-36-27/h1,16-17,20-26,28H,8-15,18-19H2,2-6H3,(H,37,47)(H,38,43)(H,39,45)(H,40,46)(H,41,44)/t22-,24-,25-,26-,28-/m0/s1
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n/an/a 1.60E+3n/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound against HCV NS3 protease was determined

Bioorg Med Chem Lett 13: 1111-4 (2003)


BindingDB Entry DOI: 10.7270/Q2HQ3Z8T
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV))		BDBM50110148
PNG
((S)-3-[(S)-2-((S)-2-tert-Butoxycarbonylamino-3-car...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(F)F)C(=O)C(O)=O
Show InChI InChI=1S/C20H31F2N3O9/c1-9(2)6-11(16(29)23-10(7-13(21)22)15(28)18(31)32)24-17(30)12(8-14(26)27)25-19(33)34-20(3,4)5/h9-13H,6-8H2,1-5H3,(H,23,29)(H,24,30)(H,25,33)(H,26,27)(H,31,32)/t10-,11-,12-/m0/s1
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n/an/a 1.63E+3n/an/an/an/an/an/a



IRBM, MRL Rome

Curated by ChEMBL


Assay Description
Inhibition to hepatitis C virus (HCV) NS3/NS4A serine protease

Bioorg Med Chem Lett 12: 705-8 (2002)


BindingDB Entry DOI: 10.7270/Q24X572V
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV))		BDBM50110149
PNG
(4-{(S)-1-[(S)-1-((S)-3,3-Difluoro-1-oxalyl-propylc...)
Show SMILES CCC(C)[C@H](NC(=O)OCc1ccc(cc1)C(=O)OC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(F)F)C(=O)C(O)=O
Show InChI InChI=1S/C27H37F2N3O9/c1-6-15(4)21(32-27(39)41-13-16-7-9-17(10-8-16)26(38)40-5)24(35)31-19(11-14(2)3)23(34)30-18(12-20(28)29)22(33)25(36)37/h7-10,14-15,18-21H,6,11-13H2,1-5H3,(H,30,34)(H,31,35)(H,32,39)(H,36,37)/t15?,18-,19-,21-/m0/s1
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n/an/a 1.70E+3n/an/an/an/an/an/a



IRBM, MRL Rome

Curated by ChEMBL


Assay Description
Inhibition to hepatitis C virus (HCV) NS3/NS4A serine protease

Bioorg Med Chem Lett 12: 705-8 (2002)


BindingDB Entry DOI: 10.7270/Q24X572V
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV))		BDBM50110152
PNG
((S)-3-[(S)-2-((2S,3S)-2-Benzyloxycarbonylamino-3-m...)
Show SMILES CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(F)F)C(=O)C(O)=O
Show InChI InChI=1S/C25H35F2N3O7/c1-5-15(4)20(30-25(36)37-13-16-9-7-6-8-10-16)23(33)29-18(11-14(2)3)22(32)28-17(12-19(26)27)21(31)24(34)35/h6-10,14-15,17-20H,5,11-13H2,1-4H3,(H,28,32)(H,29,33)(H,30,36)(H,34,35)/t15-,17-,18-,20-/m0/s1
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n/an/a 1.70E+3n/an/an/an/an/an/a



IRBM, MRL Rome

Curated by ChEMBL


Assay Description
Inhibition to hepatitis C virus (HCV) NS3/NS4A serine protease

Bioorg Med Chem Lett 12: 705-8 (2002)


BindingDB Entry DOI: 10.7270/Q24X572V
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Genome polyprotein


(Hepatitis C virus (HCV))		BDBM50125385
PNG
(CHEMBL13370 | Pyrazine-2-carboxylic acid ((S)-1-{(...)
Show SMILES CCNC(=O)C(=O)[C@H](CC)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)c1cnccn1)[C@@H](C)CC
Show InChI InChI=1S/C33H53N7O6/c1-7-21(6)27(40-30(43)24(17-20(4)5)38-31(44)26-19-34-15-16-36-26)32(45)39-25(18-22-13-11-10-12-14-22)29(42)37-23(8-2)28(41)33(46)35-9-3/h15-16,19-25,27H,7-14,17-18H2,1-6H3,(H,35,46)(H,37,42)(H,38,44)(H,39,45)(H,40,43)/t21-,23-,24-,25-,27-/m0/s1
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n/an/a 1.80E+3n/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound against HCV NS3 protease was determined

Bioorg Med Chem Lett 13: 1111-4 (2003)


BindingDB Entry DOI: 10.7270/Q2HQ3Z8T
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV))		BDBM50139658
PNG
(5-(4-Methanesulfonyl-phenyl)-3-(toluene-2-sulfonyl...)
Show SMILES Cc1ccccc1S(=O)(=O)Nc1cc(sc1C(O)=O)-c1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C19H17NO6S3/c1-12-5-3-4-6-17(12)29(25,26)20-15-11-16(27-18(15)19(21)22)13-7-9-14(10-8-13)28(2,23)24/h3-11,20H,1-2H3,(H,21,22)
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n/an/a 1.80E+3n/an/an/an/an/an/a



Shire BioChem Inc.

Curated by ChEMBL


Assay Description
Inhibition of HCV NS5B polymerase

Bioorg Med Chem Lett 14: 793-6 (2004)


BindingDB Entry DOI: 10.7270/Q2PV6JSN
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV))		BDBM50139673
PNG
(2-[(2,4-Dichloro-benzoyl)-(3-trifluoromethyl-benzy...)
Show SMILES OC(=O)C(Cc1ccccc1)N(Cc1cccc(c1)C(F)(F)F)C(=O)c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C24H18Cl2F3NO3/c25-18-9-10-19(20(26)13-18)22(31)30(14-16-7-4-8-17(11-16)24(27,28)29)21(23(32)33)12-15-5-2-1-3-6-15/h1-11,13,21H,12,14H2,(H,32,33)
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n/an/a 1.80E+3n/an/an/an/an/an/a



Shire BioChem Inc.

Curated by ChEMBL


Assay Description
Inhibition of HCV NS5B polymerase

Bioorg Med Chem Lett 14: 793-6 (2004)


BindingDB Entry DOI: 10.7270/Q2PV6JSN
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Genome polyprotein


(Hepatitis C virus (HCV))		BDBM50410376
PNG
(CHEMBL190689)
Show SMILES CC(C)[C@H](NC(=O)[C@@H](NC(C)=O)C1CCCCC1)C(=O)C1C[C@@H](C[C@H]1C(=O)CC1(CC1)C(O)=O)Oc1ccnc2cc(Cl)ccc12
Show InChI InChI=1S/C35H44ClN3O7/c1-19(2)30(39-33(43)31(38-20(3)40)21-7-5-4-6-8-21)32(42)26-17-23(16-25(26)28(41)18-35(12-13-35)34(44)45)46-29-11-14-37-27-15-22(36)9-10-24(27)29/h9-11,14-15,19,21,23,25-26,30-31H,4-8,12-13,16-18H2,1-3H3,(H,38,40)(H,39,43)(H,44,45)/t23-,25-,26?,30+,31+/m1/s1
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n/an/a 2.00E+3n/an/an/an/an/an/a



IMIM/Universitat Pompeu Fabra

Curated by ChEMBL


Assay Description
Inhibitory concentration against hepatitis C virus NS3 protease (IC50 spans 2.5 log units)

J Med Chem 48: 2687-94 (2005)


Article DOI: 10.1021/jm049113+
BindingDB Entry DOI: 10.7270/Q29S1QH4
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV))		BDBM50139675
PNG
(3-[Methyl-(4-methyl-benzoyl)-amino]-5-phenyl-thiop...)
Show SMILES CN(C(=O)c1ccc(C)cc1)c1cc(sc1C(O)=O)-c1ccccc1
Show InChI InChI=1S/C20H17NO3S/c1-13-8-10-15(11-9-13)19(22)21(2)16-12-17(25-18(16)20(23)24)14-6-4-3-5-7-14/h3-12H,1-2H3,(H,23,24)
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n/an/a 2.00E+3n/an/an/an/an/an/a



Shire BioChem Inc

Curated by ChEMBL


Assay Description
In vitro inhibition of Hepatitis C polymerase.

Bioorg Med Chem Lett 14: 797-800 (2004)


BindingDB Entry DOI: 10.7270/Q2K35T2N
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV))		BDBM50139681
PNG
(3-[Ethyl-(4-methyl-benzoyl)-amino]-5-phenyl-thioph...)
Show SMILES CCN(C(=O)c1ccc(C)cc1)c1cc(sc1C(O)=O)-c1ccccc1
Show InChI InChI=1S/C21H19NO3S/c1-3-22(20(23)16-11-9-14(2)10-12-16)17-13-18(26-19(17)21(24)25)15-7-5-4-6-8-15/h4-13H,3H2,1-2H3,(H,24,25)
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n/an/a 2.00E+3n/an/an/an/an/an/a



Shire BioChem Inc

Curated by ChEMBL


Assay Description
In vitro inhibition of Hepatitis C polymerase.

Bioorg Med Chem Lett 14: 797-800 (2004)


BindingDB Entry DOI: 10.7270/Q2K35T2N
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV))		BDBM50110129
PNG
((S)-3-[(S)-2-((S)-2-tert-Butoxycarbonylamino-4-car...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(F)F)C(=O)C(O)=O
Show InChI InChI=1S/C21H34F2N4O8/c1-10(2)8-13(18(31)25-12(9-14(22)23)16(29)19(32)33)26-17(30)11(6-7-15(24)28)27-20(34)35-21(3,4)5/h10-14H,6-9H2,1-5H3,(H2,24,28)(H,25,31)(H,26,30)(H,27,34)(H,32,33)/t11-,12-,13-/m0/s1
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n/an/a 2.10E+3n/an/an/an/an/an/a



IRBM, MRL Rome

Curated by ChEMBL


Assay Description
Inhibition to hepatitis C virus (HCV) NS3/NS4A serine protease

Bioorg Med Chem Lett 12: 705-8 (2002)


BindingDB Entry DOI: 10.7270/Q24X572V
More data for this
Ligand-Target Pair
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