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Compile Data Set for Download or QSAR

Found 146 hits Enz. Inhib. hit(s) with Target = 'NS3'   
Target
(Institution)
LigandTarget
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
NS3


(Hepatitis C virus)
BDBM46566
PNG
(MLS000589113 | N-(3-Benzenesulfonyl-1-butyl-1H-pyr...)
Show SMILES CCCCn1c(NS(=O)(=O)c2ccc(C)cc2)c(c2nc3ccccc3nc12)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C27H26N4O4S2/c1-3-4-18-31-26-24(28-22-12-8-9-13-23(22)29-26)25(36(32,33)20-10-6-5-7-11-20)27(31)30-37(34,35)21-16-14-19(2)15-17-21/h5-17,30H,3-4,18H2,1-2H3
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2009)

More data for this
Ligand-Target Pair
NS3


(Hepatitis C virus)
BDBM61947
PNG
(6-bromanyl-2-phenyl-1,2-benzothiazol-3-one | 6-bro...)
Show SMILES Brc1ccc2c(c1)sn(-c1ccccc1)c2=O
Show InChI InChI=1S/C13H8BrNOS/c14-9-6-7-11-12(8-9)17-15(13(11)16)10-4-2-1-3-5-10/h1-8H
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n/an/a 700n/an/an/an/an/an/a



University of Wisconsin-Milwaukee



Assay Description
Binding assays containing 25 mM MOPS pH 7.5, 1.25 mM MgCl2, 20 nM Cy5-dT15, and 200 nM NS3h_1b were incubated 5 min at RT. Following addition of indi...


Citation and Details
More data for this
Ligand-Target Pair
NS3


(Hepatitis C virus)
BDBM55058
PNG
(2,6,7-trihydroxy-9-(2-nitrophenyl)-3-xanthenone | ...)
Show SMILES Oc1cc2oc3cc(=O)c(O)cc3c(-c3ccccc3[N+]([O-])=O)c2cc1O
Show InChI InChI=1S/C19H11NO7/c21-13-5-10-17(7-15(13)23)27-18-8-16(24)14(22)6-11(18)19(10)9-3-1-2-4-12(9)20(25)26/h1-8,21-23H
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2009)

More data for this
Ligand-Target Pair
NS3


(Hepatitis C virus)
BDBM34233
PNG
(2-Phenyl-benzo[d]isoselenazol-3-one | 2-Phenyl-ben...)
Show SMILES O=c1n([se]c2ccccc12)-c1ccccc1
Show InChI InChI=1S/C13H9NOSe/c15-13-11-8-4-5-9-12(11)16-14(13)10-6-2-1-3-7-10/h1-9H
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n/an/a 1.40E+3n/an/an/an/an/an/a



University of Wisconsin-Milwaukee



Assay Description
Binding assays containing 25 mM MOPS pH 7.5, 1.25 mM MgCl2, 20 nM Cy5-dT15, and 200 nM NS3h_1b were incubated 5 min at RT. Following addition of indi...


Citation and Details
More data for this
Ligand-Target Pair
NS3


(Hepatitis C virus)
BDBM61939
PNG
(5,6-bis(fluoranyl)-2-phenyl-1,2-benzothiazol-3-one...)
Show SMILES Fc1cc2sn(-c3ccccc3)c(=O)c2cc1F
Show InChI InChI=1S/C13H7F2NOS/c14-10-6-9-12(7-11(10)15)18-16(13(9)17)8-4-2-1-3-5-8/h1-7H
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n/an/a 1.50E+3n/an/an/an/an/an/a



University of Wisconsin-Milwaukee



Assay Description
Binding assays containing 25 mM MOPS pH 7.5, 1.25 mM MgCl2, 20 nM Cy5-dT15, and 200 nM NS3h_1b were incubated 5 min at RT. Following addition of indi...


Citation and Details
More data for this
Ligand-Target Pair
NS3


(Hepatitis C virus)
BDBM55057
PNG
(2-(benzylthio)-4-(3-methoxy-4-propoxyphenyl)-6-oxo...)
Show SMILES CCCOc1ccc(cc1OC)-c1nc(SCc2ccccc2)[nH]c(=O)c1C#N
Show InChI InChI=1S/C22H21N3O3S/c1-3-11-28-18-10-9-16(12-19(18)27-2)20-17(13-23)21(26)25-22(24-20)29-14-15-7-5-4-6-8-15/h4-10,12H,3,11,14H2,1-2H3,(H,24,25,26)
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Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2009)

More data for this
Ligand-Target Pair
NS3


(Hepatitis C virus)
BDBM55075
PNG
(3-(5-methylfuran-2-yl)carbonyl-1-(5-methyl-1,2-oxa...)
Show SMILES Cc1ccc(o1)C(=O)C1C(N(C(=O)C1=O)c1cc(C)on1)c1ccc(OCc2ccccc2)cc1
Show InChI InChI=1S/C27H22N2O6/c1-16-8-13-21(34-16)25(30)23-24(29(27(32)26(23)31)22-14-17(2)35-28-22)19-9-11-20(12-10-19)33-15-18-6-4-3-5-7-18/h3-14,23-24H,15H2,1-2H3
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Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2009)

More data for this
Ligand-Target Pair
NS3


(Hepatitis C virus)
BDBM61966
PNG
(KSC-09-149B | KUC105615N | N-(2-chlorophenyl)-2-(3...)
Show SMILES Clc1ccccc1NC(=O)Cn1sc2ccccc2c1=O
Show InChI InChI=1S/C15H11ClN2O2S/c16-11-6-2-3-7-12(11)17-14(19)9-18-15(20)10-5-1-4-8-13(10)21-18/h1-8H,9H2,(H,17,19)
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n/an/a 1.90E+3n/an/an/an/an/an/a



University of Wisconsin-Milwaukee



Assay Description
Binding assays containing 25 mM MOPS pH 7.5, 1.25 mM MgCl2, 20 nM Cy5-dT15, and 200 nM NS3h_1b were incubated 5 min at RT. Following addition of indi...


Citation and Details
More data for this
Ligand-Target Pair
NS3


(Hepatitis C virus)
BDBM46667
PNG
(2-phenyl-1,2-benzothiazol-3-one | 2-phenyl-1,2-ben...)
Show SMILES O=c1n(sc2ccccc12)-c1ccccc1
Show InChI InChI=1S/C13H9NOS/c15-13-11-8-4-5-9-12(11)16-14(13)10-6-2-1-3-7-10/h1-9H
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University of Wisconsin-Milwaukee



Assay Description
Binding assays containing 25 mM MOPS pH 7.5, 1.25 mM MgCl2, 20 nM Cy5-dT15, and 200 nM NS3h_1b were incubated 5 min at RT. Following addition of indi...


Citation and Details
More data for this
Ligand-Target Pair
NS3


(Hepatitis C virus)
BDBM55076
PNG
(3-(5-methylfuran-2-yl)carbonyl-1-(5-methyl-1,2-oxa...)
Show SMILES Cc1ccc(o1)C(=O)C1C(N(C(=O)C1=O)c1cc(C)on1)c1cccc(Oc2ccccc2)c1
Show InChI InChI=1S/C26H20N2O6/c1-15-11-12-20(32-15)24(29)22-23(28(26(31)25(22)30)21-13-16(2)34-27-21)17-7-6-10-19(14-17)33-18-8-4-3-5-9-18/h3-14,22-23H,1-2H3
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PubChem Bioassay (2009)

More data for this
Ligand-Target Pair
NS3


(Hepatitis C virus)
BDBM51184
PNG
(2-[6-(4-butoxyphenyl)-3-cyano-4-(trifluoromethyl)p...)
Show SMILES CCCCOc1ccc(cc1)-c1cc(c(C#N)c(SCC(O)=O)n1)C(F)(F)F
Show InChI InChI=1S/C19H17F3N2O3S/c1-2-3-8-27-13-6-4-12(5-7-13)16-9-15(19(20,21)22)14(10-23)18(24-16)28-11-17(25)26/h4-7,9H,2-3,8,11H2,1H3,(H,25,26)
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PubChem Bioassay (2009)

More data for this
Ligand-Target Pair
NS3


(Hepatitis C virus)
BDBM61969
PNG
(KSC-09-140B | KUC105618N | N-(2-bromophenyl)-2-(3-...)
Show SMILES Brc1ccccc1NC(=O)Cn1sc2ccccc2c1=O
Show InChI InChI=1S/C15H11BrN2O2S/c16-11-6-2-3-7-12(11)17-14(19)9-18-15(20)10-5-1-4-8-13(10)21-18/h1-8H,9H2,(H,17,19)
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n/an/a 2.00E+3n/an/an/an/an/an/a



University of Wisconsin-Milwaukee



Assay Description
Binding assays containing 25 mM MOPS pH 7.5, 1.25 mM MgCl2, 20 nM Cy5-dT15, and 200 nM NS3h_1b were incubated 5 min at RT. Following addition of indi...


Citation and Details
More data for this
Ligand-Target Pair
NS3


(Hepatitis C virus)
BDBM29680
PNG
(2-[(6,7-dihydroxy-2-keto-chromen-4-yl)methylthio]-...)
Show SMILES COc1cccc(c1)-n1c(SCc2cc(=O)oc3cc(O)c(O)cc23)nc2ccccc2c1=O
Show InChI InChI=1S/C25H18N2O6S/c1-32-16-6-4-5-15(10-16)27-24(31)17-7-2-3-8-19(17)26-25(27)34-13-14-9-23(30)33-22-12-21(29)20(28)11-18(14)22/h2-12,28-29H,13H2,1H3
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The Scripps Research Institute Molecular Screening Center

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Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2009)

More data for this
Ligand-Target Pair
NS3


(Hepatitis C virus)
BDBM55065
PNG
(3-(5-methylfuran-2-yl)carbonyl-1-(5-methyl-1,2-oxa...)
Show SMILES CCCCCOc1ccc(cc1)C1C(C(=O)c2ccc(C)o2)C(=O)C(=O)N1c1cc(C)on1
Show InChI InChI=1S/C25H26N2O6/c1-4-5-6-13-31-18-10-8-17(9-11-18)22-21(23(28)19-12-7-15(2)32-19)24(29)25(30)27(22)20-14-16(3)33-26-20/h7-12,14,21-22H,4-6,13H2,1-3H3
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PubChem Bioassay (2009)

More data for this
Ligand-Target Pair
NS3


(Hepatitis C virus)
BDBM55079
PNG
(3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(5-methyl-...)
Show SMILES Cc1cc(no1)N1C(C(C(=O)c2cc3ccccc3o2)C(=O)C1=O)c1ccc(C)cc1
Show InChI InChI=1S/C24H18N2O5/c1-13-7-9-15(10-8-13)21-20(22(27)18-12-16-5-3-4-6-17(16)30-18)23(28)24(29)26(21)19-11-14(2)31-25-19/h3-12,20-21H,1-2H3
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PubChem Bioassay (2009)

More data for this
Ligand-Target Pair
NS3


(Hepatitis C virus)
BDBM33139
PNG
(3-[(E)-3-(2,5-dimethylphenyl)-1-oxoprop-2-enyl]-2-...)
Show SMILES Cc1ccc(C)c(\C=C\C(=O)c2ccccc(=O)c2O)c1
Show InChI InChI=1S/C18H16O3/c1-12-7-8-13(2)14(11-12)9-10-16(19)15-5-3-4-6-17(20)18(15)21/h3-11H,1-2H3,(H,20,21)/b10-9+
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PubChem Bioassay (2009)

More data for this
Ligand-Target Pair
NS3


(Hepatitis C virus)
BDBM46226
PNG
(MLS-0266887.0001 | cid_2545524)
Show SMILES CCOC(=O)c1sc2nc3c(SCCC(O)=O)cc(cn3c(=O)c2c1C)C(=O)c1cc(OC)ccc1O
Show InChI InChI=1S/C25H22N2O8S2/c1-4-35-25(33)21-12(2)19-23(37-21)26-22-17(36-8-7-18(29)30)9-13(11-27(22)24(19)32)20(31)15-10-14(34-3)5-6-16(15)28/h5-6,9-11,28H,4,7-8H2,1-3H3,(H,29,30)
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PubChem Bioassay (2009)

More data for this
Ligand-Target Pair
NS3


(Hepatitis C virus)
BDBM33135
PNG
(3-[(E)-3-(3,4-dimethylphenyl)-1-oxoprop-2-enyl]-2-...)
Show SMILES Cc1ccc(\C=C\C(=O)c2ccccc(=O)c2O)cc1C
Show InChI InChI=1S/C18H16O3/c1-12-7-8-14(11-13(12)2)9-10-16(19)15-5-3-4-6-17(20)18(15)21/h3-11H,1-2H3,(H,20,21)/b10-9+
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PubChem Bioassay (2009)

More data for this
Ligand-Target Pair
NS3


(Hepatitis C virus)
BDBM55078
PNG
(3-(furan-2-carbonyl)-4-hydroxy-1-(5-methyl-1,2-oxa...)
Show SMILES Cc1cc(no1)N1C(C(C(=O)c2ccco2)C(=O)C1=O)c1cccc(Oc2ccccc2)c1
Show InChI InChI=1S/C25H18N2O6/c1-15-13-20(26-33-15)27-22(21(24(29)25(27)30)23(28)19-11-6-12-31-19)16-7-5-10-18(14-16)32-17-8-3-2-4-9-17/h2-14,21-22H,1H3
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PubChem Bioassay (2009)

More data for this
Ligand-Target Pair
NS3


(Hepatitis C virus)
BDBM55070
PNG
(2-(3-methoxy-4-phenylmethoxy-phenyl)-3-(5-methylfu...)
Show SMILES COc1cc(ccc1OCc1ccccc1)C1C(C(=O)c2ccc(C)o2)C(=O)C(=O)N1c1cc(C)on1
Show InChI InChI=1S/C28H24N2O7/c1-16-9-11-21(36-16)26(31)24-25(30(28(33)27(24)32)23-13-17(2)37-29-23)19-10-12-20(22(14-19)34-3)35-15-18-7-5-4-6-8-18/h4-14,24-25H,15H2,1-3H3
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Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2009)

More data for this
Ligand-Target Pair
NS3


(Hepatitis C virus)
BDBM33150
PNG
(3-[(E)-3-(2,4-dimethylphenyl)-1-oxoprop-2-enyl]-2-...)
Show SMILES Cc1ccc(\C=C\C(=O)c2ccccc(=O)c2O)c(C)c1
Show InChI InChI=1S/C18H16O3/c1-12-7-8-14(13(2)11-12)9-10-16(19)15-5-3-4-6-17(20)18(15)21/h3-11H,1-2H3,(H,20,21)/b10-9+
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Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2009)

More data for this
Ligand-Target Pair
NS3


(Hepatitis C virus)
BDBM55067
PNG
(2-(3-butoxyphenyl)-1-(2-furanylmethyl)-4-hydroxy-3...)
Show SMILES CCCCOc1cccc(c1)C1C(C(=O)c2ccc(C)o2)C(=O)C(=O)N1Cc1ccco1
Show InChI InChI=1S/C25H25NO6/c1-3-4-12-30-18-8-5-7-17(14-18)22-21(23(27)20-11-10-16(2)32-20)24(28)25(29)26(22)15-19-9-6-13-31-19/h5-11,13-14,21-22H,3-4,12,15H2,1-2H3
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Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2009)

More data for this
Ligand-Target Pair
NS3


(Hepatitis C virus)
BDBM55039
PNG
(1-(6-methylpyridin-2-yl)-4-oxidanyl-2-(3-phenoxyph...)
Show SMILES Cc1cccc(n1)N1C(C(C(=O)c2cccs2)C(=O)C1=O)c1cccc(Oc2ccccc2)c1
Show InChI InChI=1S/C27H20N2O4S/c1-17-8-5-14-22(28-17)29-24(23(26(31)27(29)32)25(30)21-13-7-15-34-21)18-9-6-12-20(16-18)33-19-10-3-2-4-11-19/h2-16,23-24H,1H3
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n/an/a 3.02E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2009)

More data for this
Ligand-Target Pair
NS3


(Hepatitis C virus)
BDBM51783
PNG
(3-[(5E)-5-[1-(2-chlorobenzyl)-2-keto-indolin-3-yli...)
Show SMILES OC(=O)CCN1C(=S)S\C(C1=O)=C1\C(=O)N(Cc2ccccc2Cl)c2ccccc12
Show InChI InChI=1S/C21H15ClN2O4S2/c22-14-7-3-1-5-12(14)11-24-15-8-4-2-6-13(15)17(19(24)27)18-20(28)23(21(29)30-18)10-9-16(25)26/h1-8H,9-11H2,(H,25,26)/b18-17+
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n/an/a 3.07E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2009)

More data for this
Ligand-Target Pair
NS3


(Hepatitis C virus)
BDBM55068
PNG
(2-(4-butoxyphenyl)-1-(2-furanylmethyl)-4-hydroxy-3...)
Show SMILES CCCCOc1ccc(cc1)C1C(C(=O)c2ccc(C)o2)C(=O)C(=O)N1Cc1ccco1
Show InChI InChI=1S/C25H25NO6/c1-3-4-13-30-18-10-8-17(9-11-18)22-21(23(27)20-12-7-16(2)32-20)24(28)25(29)26(22)15-19-6-5-14-31-19/h5-12,14,21-22H,3-4,13,15H2,1-2H3
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n/an/a 3.26E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2009)

More data for this
Ligand-Target Pair
NS3


(Hepatitis C virus)
BDBM55064
PNG
(3-(furan-2-carbonyl)-4-hydroxy-2-(4-hydroxyphenyl)...)
Show SMILES Cc1ccc2nc(sc2c1)N1C(C(C(=O)c2ccco2)C(=O)C1=O)c1ccc(O)cc1
Show InChI InChI=1S/C23H16N2O5S/c1-12-4-9-15-17(11-12)31-23(24-15)25-19(13-5-7-14(26)8-6-13)18(21(28)22(25)29)20(27)16-3-2-10-30-16/h2-11,18-19,26H,1H3
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n/an/a 3.42E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2009)

More data for this
Ligand-Target Pair
NS3


(Hepatitis C virus)
BDBM55066
PNG
(MLS001139963 | N-[4,5-bis(2-furanyl)-2-thiazolyl]-...)
Show SMILES [O-][N+](=O)c1ccc(o1)C(=O)Nc1nc(-c2ccco2)c(s1)-c1ccco1
Show InChI InChI=1S/C16H9N3O6S/c20-15(11-5-6-12(25-11)19(21)22)18-16-17-13(9-3-1-7-23-9)14(26-16)10-4-2-8-24-10/h1-8H,(H,17,18,20)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2009)

More data for this
Ligand-Target Pair
NS3


(Hepatitis C virus)
BDBM31757
PNG
(6-hydroxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]qui...)
Show SMILES OC(=O)C1Nc2c(O)cccc2C2C=CCC12
Show InChI InChI=1S/C13H13NO3/c15-10-6-2-5-8-7-3-1-4-9(7)12(13(16)17)14-11(8)10/h1-3,5-7,9,12,14-15H,4H2,(H,16,17)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2009)

More data for this
Ligand-Target Pair
NS3


(Hepatitis C virus)
BDBM44239
PNG
(3-[2-(4-chloranyl-2-methyl-phenoxy)phenyl]-3-oxida...)
Show SMILES Cc1cc(Cl)ccc1Oc1ccccc1C(=O)CC#N
Show InChI InChI=1S/C16H12ClNO2/c1-11-10-12(17)6-7-15(11)20-16-5-3-2-4-13(16)14(19)8-9-18/h2-7,10H,8H2,1H3
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n/an/a 3.55E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2009)

More data for this
Ligand-Target Pair
NS3


(Hepatitis C virus)
BDBM31727
PNG
(7,9-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]...)
Show SMILES Cc1cc(C)c2C3C=CCC3C(Nc2c1)C(O)=O
Show InChI InChI=1S/C15H17NO2/c1-8-6-9(2)13-10-4-3-5-11(10)14(15(17)18)16-12(13)7-8/h3-4,6-7,10-11,14,16H,5H2,1-2H3,(H,17,18)
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n/an/a 3.67E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2009)

More data for this
Ligand-Target Pair
NS3


(Hepatitis C virus)
BDBM54408
PNG
((5Z)-5-[3-[3-(2-methoxyphenoxy)propoxy]benzylidene...)
Show SMILES COc1ccccc1OCCCOc1cccc(\C=C2/SC(=O)NC2=O)c1
Show InChI InChI=1S/C20H19NO5S/c1-24-16-8-2-3-9-17(16)26-11-5-10-25-15-7-4-6-14(12-15)13-18-19(22)21-20(23)27-18/h2-4,6-9,12-13H,5,10-11H2,1H3,(H,21,22,23)/b18-13-
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n/an/a 3.82E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2009)

More data for this
Ligand-Target Pair
NS3


(Hepatitis C virus)
BDBM61942
PNG
(2-(3-keto-1,2-benzothiazol-2-yl)-N-(o-tolyl)acetam...)
Show SMILES Cc1ccccc1NC(=O)Cn1sc2ccccc2c1=O
Show InChI InChI=1S/C16H14N2O2S/c1-11-6-2-4-8-13(11)17-15(19)10-18-16(20)12-7-3-5-9-14(12)21-18/h2-9H,10H2,1H3,(H,17,19)
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Article
PubMed
n/an/a 3.90E+3n/an/an/an/an/an/a



University of Wisconsin-Milwaukee



Assay Description
Binding assays containing 25 mM MOPS pH 7.5, 1.25 mM MgCl2, 20 nM Cy5-dT15, and 200 nM NS3h_1b were incubated 5 min at RT. Following addition of indi...


Citation and Details
More data for this
Ligand-Target Pair
NS3


(Hepatitis C virus)
BDBM32310
PNG
(MLS000390238 | SMR000259502 | cid_6311834)
Show SMILES Nc1c(sc2nc3\C(CCc3c(-c3ccco3)c12)=C\c1ccco1)C(=O)NCC1CCCO1
Show InChI InChI=1S/C25H23N3O4S/c26-21-20-19(18-6-3-11-32-18)17-8-7-14(12-15-4-1-9-30-15)22(17)28-25(20)33-23(21)24(29)27-13-16-5-2-10-31-16/h1,3-4,6,9,11-12,16H,2,5,7-8,10,13,26H2,(H,27,29)/b14-12+
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n/an/a 3.91E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2009)

More data for this
Ligand-Target Pair
NS3


(Hepatitis C virus)
BDBM50747
PNG
(7-bromanyl-N-(2-methoxyphenyl)-3-oxidanyl-naphthal...)
Show SMILES COc1ccccc1NC(=O)c1cc2cc(Br)ccc2cc1O
Show InChI InChI=1S/C18H14BrNO3/c1-23-17-5-3-2-4-15(17)20-18(22)14-9-12-8-13(19)7-6-11(12)10-16(14)21/h2-10,21H,1H3,(H,20,22)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2009)

More data for this
Ligand-Target Pair
NS3


(Hepatitis C virus)
BDBM55073
PNG
(MLS001240183 | N'-(3,5-dichloro-4-hydroxybenzy...)
Show SMILES Oc1c(Cl)cc(C=NNC(=O)c2cc3c(ccc4ccccc34)o2)cc1Cl
Show InChI InChI=1S/C20H12Cl2N2O3/c21-15-7-11(8-16(22)19(15)25)10-23-24-20(26)18-9-14-13-4-2-1-3-12(13)5-6-17(14)27-18/h1-10,25H,(H,24,26)
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n/an/a 4.26E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2009)

More data for this
Ligand-Target Pair
NS3


(Hepatitis C virus)
BDBM55069
PNG
(1-benzyl-2-(3-ethoxyphenyl)-4-hydroxy-3-(5-methylf...)
Show SMILES CCOc1cccc(c1)C1C(C(=O)c2ccc(C)o2)C(=O)C(=O)N1Cc1ccccc1
Show InChI InChI=1S/C25H23NO5/c1-3-30-19-11-7-10-18(14-19)22-21(23(27)20-13-12-16(2)31-20)24(28)25(29)26(22)15-17-8-5-4-6-9-17/h4-14,21-22H,3,15H2,1-2H3
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n/an/a 4.29E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2009)

More data for this
Ligand-Target Pair
NS3


(Hepatitis C virus)
BDBM55033
PNG
(5-bromanyl-3-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-...)
Show SMILES CCOc1ccc(\C=C\C(=O)c2cc(Br)ccc(=O)c2O)cc1
Show InChI InChI=1S/C18H15BrO4/c1-2-23-14-7-3-12(4-8-14)5-9-16(20)15-11-13(19)6-10-17(21)18(15)22/h3-11H,2H2,1H3,(H,21,22)/b9-5+
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n/an/a 4.35E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2009)

More data for this
Ligand-Target Pair
NS3


(Hepatitis C virus)
BDBM39628
PNG
((E)-2-(benzenesulfonyl)-3-(3,4-dihydroxyphenyl)-2-...)
Show SMILES Oc1ccc(\C=C(/C#N)S(=O)(=O)c2ccccc2)cc1O
Show InChI InChI=1S/C15H11NO4S/c16-10-13(8-11-6-7-14(17)15(18)9-11)21(19,20)12-4-2-1-3-5-12/h1-9,17-18H/b13-8+
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n/an/a 4.39E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2009)

More data for this
Ligand-Target Pair
NS3


(Hepatitis C virus)
BDBM55055
PNG
(2-methylpropyl 4-[[2-methoxy-5-[[(3,4,5-trihydroxy...)
Show SMILES COc1ccc(C=NNC(=O)c2cc(O)c(O)c(O)c2)cc1COc1ccc(cc1)C(=O)OCC(C)C
Show InChI InChI=1S/C27H28N2O8/c1-16(2)14-37-27(34)18-5-7-21(8-6-18)36-15-20-10-17(4-9-24(20)35-3)13-28-29-26(33)19-11-22(30)25(32)23(31)12-19/h4-13,16,30-32H,14-15H2,1-3H3,(H,29,33)
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n/an/a 4.44E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2009)

More data for this
Ligand-Target Pair
NS3


(Hepatitis C virus)
BDBM32313
PNG
(3-[(E)-3-(2-chlorophenyl)-1-oxoprop-2-enyl]-2-hydr...)
Show SMILES Oc1c(ccccc1=O)C(=O)\C=C\c1ccccc1Cl
Show InChI InChI=1S/C16H11ClO3/c17-13-7-3-1-5-11(13)9-10-14(18)12-6-2-4-8-15(19)16(12)20/h1-10H,(H,19,20)/b10-9+
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n/an/a 4.49E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2009)

More data for this
Ligand-Target Pair
NS3


(Hepatitis C virus)
BDBM55016
PNG
((4E)-5-(3-chlorophenyl)-4-[2,3-dihydro-1,4-benzodi...)
Show SMILES Clc1cccc(c1)C1C(C(=O)c2ccc3OCCOc3c2)C(=O)C(=O)N1Cc1ccco1
Show InChI InChI=1S/C24H18ClNO6/c25-16-4-1-3-14(11-16)21-20(23(28)24(29)26(21)13-17-5-2-8-30-17)22(27)15-6-7-18-19(12-15)32-10-9-31-18/h1-8,11-12,20-21H,9-10,13H2
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n/an/a 4.61E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2009)

More data for this
Ligand-Target Pair
NS3


(Hepatitis C virus)
BDBM53121
PNG
((5E)-5-(2-furanylmethylidene)-1-(4-methoxyphenyl)-...)
Show SMILES COc1ccc(cc1)N1C(=S)NC(=O)C(=Cc2ccco2)C1=O
Show InChI InChI=1S/C16H12N2O4S/c1-21-11-6-4-10(5-7-11)18-15(20)13(14(19)17-16(18)23)9-12-3-2-8-22-12/h2-9H,1H3,(H,17,19,23)
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n/an/a 4.61E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2009)

More data for this
Ligand-Target Pair
NS3


(Hepatitis C virus)
BDBM53358
PNG
(3-(furan-2-carbonyl)-4-hydroxy-2-(4-methylsulfanyl...)
Show SMILES CSc1nnc(s1)N1C(C(C(=O)c2ccco2)C(=O)C1=O)c1ccc(SC)cc1
Show InChI InChI=1S/C19H15N3O4S3/c1-27-11-7-5-10(6-8-11)14-13(15(23)12-4-3-9-26-12)16(24)17(25)22(14)18-20-21-19(28-2)29-18/h3-9,13-14H,1-2H3
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n/an/a 4.87E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2009)

More data for this
Ligand-Target Pair
NS3


(Hepatitis C virus)
BDBM55077
PNG
(3-(1-benzofuran-2-carbonyl)-2-(3,4-dimethoxyphenyl...)
Show SMILES COc1ccc(cc1OC)C1C(C(=O)c2cc3ccccc3o2)C(=O)C(=O)N1c1cc(C)on1
Show InChI InChI=1S/C25H20N2O7/c1-13-10-20(26-34-13)27-22(15-8-9-17(31-2)18(12-15)32-3)21(24(29)25(27)30)23(28)19-11-14-6-4-5-7-16(14)33-19/h4-12,21-22H,1-3H3
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n/an/a 4.98E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2009)

More data for this
Ligand-Target Pair
NS3


(Hepatitis C virus)
BDBM50427
PNG
(2-[(E)-3-[2,3-bis(chloranyl)phenyl]prop-2-enoyl]-4...)
Show SMILES CNc1ccc(Br)cc(C(=O)\C=C\c2cccc(Cl)c2Cl)c1=O
Show InChI InChI=1S/C17H12BrCl2NO2/c1-21-14-7-6-11(18)9-12(17(14)23)15(22)8-5-10-3-2-4-13(19)16(10)20/h2-9H,1H3,(H,21,23)/b8-5+
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n/an/a 5.02E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2009)

More data for this
Ligand-Target Pair
NS3


(Hepatitis C virus)
BDBM55074
PNG
((4E)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[2,3...)
Show SMILES COc1ccc(cc1)C1C(C(=O)c2ccc3OCCOc3c2)C(=O)C(=O)N1c1nc(C)c(s1)C(C)=O
Show InChI InChI=1S/C26H22N2O7S/c1-13-24(14(2)29)36-26(27-13)28-21(15-4-7-17(33-3)8-5-15)20(23(31)25(28)32)22(30)16-6-9-18-19(12-16)35-11-10-34-18/h4-9,12,20-21H,10-11H2,1-3H3
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n/an/a 5.13E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2009)

More data for this
Ligand-Target Pair
NS3


(Hepatitis C virus)
BDBM55063
PNG
(2-(3-ethoxy-4-propoxy-phenyl)-1-(furan-2-ylmethyl)...)
Show SMILES CCCOc1ccc(cc1OCC)C1C(C(=O)c2ccc(C)o2)C(=O)C(=O)N1Cc1ccco1
Show InChI InChI=1S/C26H27NO7/c1-4-12-33-19-11-9-17(14-21(19)31-5-2)23-22(24(28)20-10-8-16(3)34-20)25(29)26(30)27(23)15-18-7-6-13-32-18/h6-11,13-14,22-23H,4-5,12,15H2,1-3H3
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n/an/a 5.19E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2009)

More data for this
Ligand-Target Pair
NS3


(Hepatitis C virus)
BDBM55042
PNG
(6-(4-Chloro-phenylsulfanylmethyl)-2-phenyl-1,2-dih...)
Show SMILES Oc1cc(CSc2ccc(Cl)cc2)nc2[nH]n(-c3ccccc3)c(=O)c12
Show InChI InChI=1S/C19H14ClN3O2S/c20-12-6-8-15(9-7-12)26-11-13-10-16(24)17-18(21-13)22-23(19(17)25)14-4-2-1-3-5-14/h1-10H,11H2,(H2,21,22,24)
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n/an/a 5.22E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2009)

More data for this
Ligand-Target Pair
NS3


(Hepatitis C virus)
BDBM37650
PNG
(3-(1-benzofuran-2-carbonyl)-2-(2,5-dimethoxyphenyl...)
Show SMILES COc1ccc(OC)c(c1)C1C(C(=O)c2cc3ccccc3o2)C(=O)C(=O)N1c1cc(C)on1
Show InChI InChI=1S/C25H20N2O7/c1-13-10-20(26-34-13)27-22(16-12-15(31-2)8-9-18(16)32-3)21(24(29)25(27)30)23(28)19-11-14-6-4-5-7-17(14)33-19/h4-12,21-22H,1-3H3
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n/an/a 5.29E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2009)

More data for this
Ligand-Target Pair
NS3


(Hepatitis C virus)
BDBM48854
PNG
((6E)-2-(2-furanyl)-5-imino-6-[[1-(4-methylphenyl)-...)
Show SMILES Cc1ccc(cc1)-n1cccc1\C=C1\C(=O)N=C2SC(=NN2C1=N)c1ccco1
Show InChI InChI=1S/C21H15N5O2S/c1-13-6-8-14(9-7-13)25-10-2-4-15(25)12-16-18(22)26-21(23-19(16)27)29-20(24-26)17-5-3-11-28-17/h2-12,22H,1H3/b16-12+,22-18?
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n/an/a 5.31E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2009)

More data for this
Ligand-Target Pair
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