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Compile Data Set for Download or QSAR

Found 330 hits of ic50 data for polymerid = 50002080,5492   
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
PA/PB1


(Hepatitis C virus)
BDBM105203
PNG
(6-(4-Fluorophenyl)-3-hydroxy-5-[4-(1H-1, 2, 3, 4-t...)
Show SMILES Oc1cc(-c2ccc(cc2)-c2nnn[nH]2)c([nH]c1=O)-c1ccc(F)cc1
Show InChI InChI=1S/C18H12FN5O2/c19-13-7-5-11(6-8-13)16-14(9-15(25)18(26)20-16)10-1-3-12(4-2-10)17-21-23-24-22-17/h1-9,25H,(H,20,26)(H,21,22,23,24)
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n/an/a 11n/an/an/an/an/an/a



Chiba University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A/Puerto Rico/8/34 (H1N1) PA N-terminal domain endonuclease activity expressed in Escherichia coli BL21 (RIL) cells using (6-...


Citation and Details
More data for this
Ligand-Target Pair
PA/PB1


(Hepatitis C virus)
BDBM50409783
PNG
(CHEMBL1626982 | CHEMBL2068710 | CHEMBL2068711 | CH...)
Show SMILES [O-]C(=O)C(=O)[CH-]C(=O)C1(Cc2ccc(Cl)cc2)CCN(Cc2ccccc2)CC1
Show InChI InChI=1S/C23H23ClNO4/c24-19-8-6-17(7-9-19)15-23(21(27)14-20(26)22(28)29)10-12-25(13-11-23)16-18-4-2-1-3-5-18/h1-9,14H,10-13,15-16H2,(H,28,29)/q-1/p-1
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n/an/a 12n/an/an/an/an/an/a



Roche Discovery Welwyn

Curated by ChEMBL


Assay Description
Inhibitory concentration against cap-dependent endonuclease activity of influenza A/PR/8/34 RNP


J Med Chem 46: 1153-64 (2003)

More data for this
Ligand-Target Pair
PA/PB1


(Hepatitis C virus)
BDBM50409783
PNG
(CHEMBL1626982 | CHEMBL2068710 | CHEMBL2068711 | CH...)
Show SMILES [O-]C(=O)C(=O)[CH-]C(=O)C1(Cc2ccc(Cl)cc2)CCN(Cc2ccccc2)CC1
Show InChI InChI=1S/C23H23ClNO4/c24-19-8-6-17(7-9-19)15-23(21(27)14-20(26)22(28)29)10-12-25(13-11-23)16-18-4-2-1-3-5-18/h1-9,14H,10-13,15-16H2,(H,28,29)/q-1/p-1
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n/an/a 31n/an/an/an/an/an/a



Roche Discovery Welwyn

Curated by ChEMBL


Assay Description
Inhibitory concentration against cap-dependent endonuclease activity of influenza A/PR/8/34 RNP


J Med Chem 46: 1153-64 (2003)

More data for this
Ligand-Target Pair
Hepatitis C virus 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
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n/an/a 39n/an/an/an/an/an/a



Saarland University





J Med Chem 48: 4489-90 (2005)

More data for this
Ligand-Target Pair
Hepatitis C virus 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
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n/an/a 44n/an/an/an/an/an/a



Saarland University





J Med Chem 48: 4489-90 (2005)

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)

More data for this
Ligand-Target Pair
Hepatitis C virus 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
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n/an/a 47n/an/an/an/an/an/a



Saarland University





J Med Chem 48: 4489-90 (2005)

More data for this
Ligand-Target Pair
Hepatitis C virus polyprotein


(Hepatitis C virus (HCV))
BDBM307510
PNG
(US10150740, Example 6)
Show SMILES COCCCOc1cc2CN(CC(C)C)n3cc(C(O)=O)c(=O)cc3-c2cc1OC
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n/an/a 53n/an/an/an/an/an/a



Saarland University





J Med Chem 48: 4489-90 (2005)

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


Citation and Details
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)

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)

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)

More data for this
Ligand-Target Pair
PA/PB1


(Hepatitis C virus)
BDBM50409783
PNG
(CHEMBL1626982 | CHEMBL2068710 | CHEMBL2068711 | CH...)
Show SMILES [O-]C(=O)C(=O)[CH-]C(=O)C1(Cc2ccc(Cl)cc2)CCN(Cc2ccccc2)CC1
Show InChI InChI=1S/C23H23ClNO4/c24-19-8-6-17(7-9-19)15-23(21(27)14-20(26)22(28)29)10-12-25(13-11-23)16-18-4-2-1-3-5-18/h1-9,14H,10-13,15-16H2,(H,28,29)/q-1/p-1
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n/an/a 100n/an/an/an/an/an/a



Roche Discovery Welwyn

Curated by ChEMBL


Assay Description
Inhibitory concentration against cap-dependent endonuclease activity of influenza A/PR/8/34 RNP


J Med Chem 46: 1153-64 (2003)

More data for this
Ligand-Target Pair
Hepatitis C virus 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-]
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n/an/a 110n/an/an/an/an/an/a



Saarland University





J Med Chem 48: 4489-90 (2005)

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)

More data for this
Ligand-Target Pair
Hepatitis C virus 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
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n/an/a 172n/an/an/an/an/an/a



Saarland University





J Med Chem 48: 4489-90 (2005)

More data for this
Ligand-Target Pair
PA/PB1


(Hepatitis C virus)
BDBM50385528
PNG
(CHEMBL2040586)
Show SMILES OC(=O)C(=O)CC(=O)C1(Cc2ccc(Cl)cc2)CCN(Cc2ccc(Cl)cc2)CC1
Show InChI InChI=1S/C23H23Cl2NO4/c24-18-5-1-16(2-6-18)14-23(21(28)13-20(27)22(29)30)9-11-26(12-10-23)15-17-3-7-19(25)8-4-17/h1-8H,9-15H2,(H,29,30)
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n/an/a 180n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Influenza replication


Citation and Details
More data for this
Ligand-Target Pair
PA/PB1


(Hepatitis C virus)
BDBM50385568
PNG
(CHEMBL2040640)
Show SMILES OC(=O)C(=O)CC(=O)C1(Cc2ccc(Cl)cc2)CCCN(C1)S(=O)(=O)Cc1ccccc1
Show InChI InChI=1S/C23H24ClNO6S/c24-19-9-7-17(8-10-19)14-23(21(27)13-20(26)22(28)29)11-4-12-25(16-23)32(30,31)15-18-5-2-1-3-6-18/h1-3,5-10H,4,11-16H2,(H,28,29)
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n/an/a 190n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL




Citation and Details
More data for this
Ligand-Target Pair
PA/PB1


(Hepatitis C virus)
BDBM50385568
PNG
(CHEMBL2040640)
Show SMILES OC(=O)C(=O)CC(=O)C1(Cc2ccc(Cl)cc2)CCCN(C1)S(=O)(=O)Cc1ccccc1
Show InChI InChI=1S/C23H24ClNO6S/c24-19-9-7-17(8-10-19)14-23(21(27)13-20(26)22(28)29)11-4-12-25(16-23)32(30,31)15-18-5-2-1-3-6-18/h1-3,5-10H,4,11-16H2,(H,28,29)
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n/an/a 190n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of cap 1 ALMV primed Influenza transcriptase


Citation and Details
More data for this
Ligand-Target Pair
Hepatitis C virus 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
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n/an/a 225n/an/an/an/an/an/a



Saarland University





J Med Chem 48: 4489-90 (2005)

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


Citation and Details
More data for this
Ligand-Target Pair
Hepatitis C virus polyprotein


(Hepatitis C virus (HCV))
BDBM307509
PNG
(US10150740, Example 5)
Show SMILES COc1cc2CN(CC(C)C)n3cc(C(O)=O)c(=O)cc3-c2cc1OC
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n/an/a 248n/an/an/an/an/an/a



Saarland University





J Med Chem 48: 4489-90 (2005)

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


Citation and Details
More data for this
Ligand-Target Pair
PA/PB1


(Hepatitis C virus)
BDBM50385503
PNG
(CHEMBL2040554)
Show SMILES OC(=O)C(=O)CC(=O)C1(Cc2ccc(Cl)cc2)CCN(CC2CCCCC2)CC1
Show InChI InChI=1S/C23H30ClNO4/c24-19-8-6-17(7-9-19)15-23(21(27)14-20(26)22(28)29)10-12-25(13-11-23)16-18-4-2-1-3-5-18/h6-9,18H,1-5,10-16H2,(H,28,29)
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n/an/a 320n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Binding affinity was determined against hPR-A (human progesterone receptor) using progesterone radioligand in competitive binding assay


Citation and Details
More data for this
Ligand-Target Pair
PA/PB1


(Hepatitis C virus)
BDBM50385503
PNG
(CHEMBL2040554)
Show SMILES OC(=O)C(=O)CC(=O)C1(Cc2ccc(Cl)cc2)CCN(CC2CCCCC2)CC1
Show InChI InChI=1S/C23H30ClNO4/c24-19-8-6-17(7-9-19)15-23(21(27)14-20(26)22(28)29)10-12-25(13-11-23)16-18-4-2-1-3-5-18/h6-9,18H,1-5,10-16H2,(H,28,29)
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n/an/a 320n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of cap 1 ALMV primed Influenza transcriptase


Citation and Details
More data for this
Ligand-Target Pair
PA/PB1


(Hepatitis C virus)
BDBM50385503
PNG
(CHEMBL2040554)
Show SMILES OC(=O)C(=O)CC(=O)C1(Cc2ccc(Cl)cc2)CCN(CC2CCCCC2)CC1
Show InChI InChI=1S/C23H30ClNO4/c24-19-8-6-17(7-9-19)15-23(21(27)14-20(26)22(28)29)10-12-25(13-11-23)16-18-4-2-1-3-5-18/h6-9,18H,1-5,10-16H2,(H,28,29)
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n/an/a 330n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of cap 1 ALMV primed Influenza transcriptase


Citation and Details
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


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
PA/PB1


(Hepatitis C virus)
BDBM50125801
PNG
(4-[1-Benzyl-4-(4-chloro-benzyl)-piperidin-4-yl]-2-...)
Show SMILES OC(=O)C(=O)CC(=O)C1(Cc2ccc(Cl)cc2)CCN(Cc2ccccc2)CC1
Show InChI InChI=1S/C23H24ClNO4/c24-19-8-6-17(7-9-19)15-23(21(27)14-20(26)22(28)29)10-12-25(13-11-23)16-18-4-2-1-3-5-18/h1-9H,10-16H2,(H,28,29)
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n/an/a 350n/an/an/an/an/an/a



Roche Discovery Welwyn

Curated by ChEMBL


Assay Description
Inhibitory concentration against cap-dependent endonuclease activity of influenza A/PR/8/34 RNP


J Med Chem 46: 1153-64 (2003)

More data for this
Ligand-Target Pair
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)

More data for this
Ligand-Target Pair
PA/PB1


(Hepatitis C virus)
BDBM50125801
PNG
(4-[1-Benzyl-4-(4-chloro-benzyl)-piperidin-4-yl]-2-...)
Show SMILES OC(=O)C(=O)CC(=O)C1(Cc2ccc(Cl)cc2)CCN(Cc2ccccc2)CC1
Show InChI InChI=1S/C23H24ClNO4/c24-19-8-6-17(7-9-19)15-23(21(27)14-20(26)22(28)29)10-12-25(13-11-23)16-18-4-2-1-3-5-18/h1-9H,10-16H2,(H,28,29)
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n/an/a 350n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Influenza replication


Citation and Details
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


Citation and Details
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


Citation and Details
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


Citation and Details
More data for this
Ligand-Target Pair
PA/PB1


(Hepatitis C virus)
BDBM50125801
PNG
(4-[1-Benzyl-4-(4-chloro-benzyl)-piperidin-4-yl]-2-...)
Show SMILES OC(=O)C(=O)CC(=O)C1(Cc2ccc(Cl)cc2)CCN(Cc2ccccc2)CC1
Show InChI InChI=1S/C23H24ClNO4/c24-19-8-6-17(7-9-19)15-23(21(27)14-20(26)22(28)29)10-12-25(13-11-23)16-18-4-2-1-3-5-18/h1-9H,10-16H2,(H,28,29)
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n/an/a 430n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of cap 1 ALMV primed Influenza transcriptase


Citation and Details
More data for this
Ligand-Target Pair
PA/PB1


(Hepatitis C virus)
BDBM50125801
PNG
(4-[1-Benzyl-4-(4-chloro-benzyl)-piperidin-4-yl]-2-...)
Show SMILES OC(=O)C(=O)CC(=O)C1(Cc2ccc(Cl)cc2)CCN(Cc2ccccc2)CC1
Show InChI InChI=1S/C23H24ClNO4/c24-19-8-6-17(7-9-19)15-23(21(27)14-20(26)22(28)29)10-12-25(13-11-23)16-18-4-2-1-3-5-18/h1-9H,10-16H2,(H,28,29)
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n/an/a 430n/an/an/an/an/an/a



Roche Discovery Welwyn

Curated by ChEMBL


Assay Description
Inhibitory concentration against cap-dependent endonuclease activity of influenza virus RNP


J Med Chem 46: 1153-64 (2003)

More data for this
Ligand-Target Pair
PA/PB1


(Hepatitis C virus)
BDBM50122448
PNG
(CHEMBL463590 | L-742001)
Show SMILES OC(=O)C(\O)=C\C(=O)C1(Cc2ccc(Cl)cc2)CCN(Cc2ccccc2)CC1
Show InChI InChI=1S/C23H24ClNO4/c24-19-8-6-17(7-9-19)15-23(21(27)14-20(26)22(28)29)10-12-25(13-11-23)16-18-4-2-1-3-5-18/h1-9,14,26H,10-13,15-16H2,(H,28,29)/b20-14-
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n/an/a 430n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL




Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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


Citation and Details
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


Citation and Details
More data for this
Ligand-Target Pair
Hepatitis C virus 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
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n/an/a 500n/an/an/an/an/an/a



Saarland University





J Med Chem 48: 4489-90 (2005)

More data for this
Ligand-Target Pair
PA/PB1


(Hepatitis C virus)
BDBM50385528
PNG
(CHEMBL2040586)
Show SMILES OC(=O)C(=O)CC(=O)C1(Cc2ccc(Cl)cc2)CCN(Cc2ccc(Cl)cc2)CC1
Show InChI InChI=1S/C23H23Cl2NO4/c24-18-5-1-16(2-6-18)14-23(21(28)13-20(27)22(29)30)9-11-26(12-10-23)15-17-3-7-19(25)8-4-17/h1-8H,9-15H2,(H,29,30)
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n/an/a 540n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL




Citation and Details
More data for this
Ligand-Target Pair
PA/PB1


(Hepatitis C virus)
BDBM50385528
PNG
(CHEMBL2040586)
Show SMILES OC(=O)C(=O)CC(=O)C1(Cc2ccc(Cl)cc2)CCN(Cc2ccc(Cl)cc2)CC1
Show InChI InChI=1S/C23H23Cl2NO4/c24-18-5-1-16(2-6-18)14-23(21(28)13-20(27)22(29)30)9-11-26(12-10-23)15-17-3-7-19(25)8-4-17/h1-8H,9-15H2,(H,29,30)
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n/an/a 540n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of cap 1 ALMV primed Influenza transcriptase


Citation and Details
More data for this
Ligand-Target Pair
PA/PB1


(Hepatitis C virus)
BDBM50409783
PNG
(CHEMBL1626982 | CHEMBL2068710 | CHEMBL2068711 | CH...)
Show SMILES [O-]C(=O)C(=O)[CH-]C(=O)C1(Cc2ccc(Cl)cc2)CCN(Cc2ccccc2)CC1
Show InChI InChI=1S/C23H23ClNO4/c24-19-8-6-17(7-9-19)15-23(21(27)14-20(26)22(28)29)10-12-25(13-11-23)16-18-4-2-1-3-5-18/h1-9,14H,10-13,15-16H2,(H,28,29)/q-1/p-1
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n/an/a 600n/an/an/an/an/an/a



Roche Discovery Welwyn

Curated by ChEMBL


Assay Description
Inhibitory concentration against cap-dependent endonuclease activity of influenza A/PR/8/34 RNP


J Med Chem 46: 1153-64 (2003)

More data for this
Ligand-Target Pair
Hepatitis C virus 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
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n/an/a 624n/an/an/an/an/an/a



Saarland University





J Med Chem 48: 4489-90 (2005)

More data for this
Ligand-Target Pair
PA/PB1


(Hepatitis C virus)
BDBM50385503
PNG
(CHEMBL2040554)
Show SMILES OC(=O)C(=O)CC(=O)C1(Cc2ccc(Cl)cc2)CCN(CC2CCCCC2)CC1
Show InChI InChI=1S/C23H30ClNO4/c24-19-8-6-17(7-9-19)15-23(21(27)14-20(26)22(28)29)10-12-25(13-11-23)16-18-4-2-1-3-5-18/h6-9,18H,1-5,10-16H2,(H,28,29)
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n/an/a 710n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Influenza replication


Citation and Details
More data for this
Ligand-Target Pair
Hepatitis C virus polyprotein


(Hepatitis C virus (HCV))
BDBM307507
PNG
(US10150740, Example 3)
Show SMILES COc1cc2CN(CC=C)n3cc(C(O)=O)c(=O)cc3-c2cc1OC
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n/an/a 740n/an/an/an/an/an/a



Saarland University





J Med Chem 48: 4489-90 (2005)

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


Citation and Details
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)

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
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)

More data for this
Ligand-Target Pair
PA/PB1


(Hepatitis C virus)
BDBM50385531
PNG
(CHEMBL2040602)
Show SMILES COc1ccc(C=c2[nH]c(=CC(C)C)c(=O)n(O)c2=O)cc1
Show InChI InChI=1S/C16H18N2O4/c1-10(2)8-13-15(19)18(21)16(20)14(17-13)9-11-4-6-12(22-3)7-5-11/h4-10,17,21H,1-3H3
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
n/an/a 800n/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Agonist activity was determined against hPR (human progesterone receptor) compared to that of progesterone (100%)


Citation and Details
More data for this
Ligand-Target Pair
PA/PB1


(Hepatitis C virus)
BDBM50385531
PNG
(CHEMBL2040602)
Show SMILES COc1ccc(C=c2[nH]c(=CC(C)C)c(=O)n(O)c2=O)cc1
Show InChI InChI=1S/C16H18N2O4/c1-10(2)8-13-15(19)18(21)16(20)14(17-13)9-11-4-6-12(22-3)7-5-11/h4-10,17,21H,1-3H3
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 800n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of cap 1 ALMV primed Influenza transcriptase


Citation and Details
More data for this
Ligand-Target Pair
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