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PubChem AID 2159

Compile data set for download or QSAR
Found 92 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
core protein


(Hepatitis C virus)
BDBM51782
PNG
((5E)-5-(2-furanylmethylidene)-1-(2-methylphenyl)-2...)
Show SMILES Cc1ccccc1N1C(=S)NC(=O)C(=Cc2ccco2)C1=O
Show InChI InChI=1S/C16H12N2O3S/c1-10-5-2-3-7-13(10)18-15(20)12(14(19)17-16(18)22)9-11-6-4-8-21-11/h2-9H,1H3,(H,17,19,22)
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n/an/a 4.78E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

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Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: The Scripps Research Institute, TSRI Assay Provide...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q29Z939R
More data for this
Ligand-Target Pair
core protein


(Hepatitis C virus)
BDBM54990
PNG
(MLS000948379 | N-[3-(1-azepanyl)propyl]-2-[[5,7-di...)
Show SMILES Cc1ccc(Cc2c(C)nc3nc(SCC(=O)NCCCN4CCCCCC4)nn3c2C)cc1
Show InChI InChI=1S/C26H36N6OS/c1-19-9-11-22(12-10-19)17-23-20(2)28-25-29-26(30-32(25)21(23)3)34-18-24(33)27-13-8-16-31-14-6-4-5-7-15-31/h9-12H,4-8,13-18H2,1-3H3,(H,27,33)
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n/an/a 9.87E+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 Affiliation: The Scripps Research Institute, TSRI Assay Provide...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q29Z939R
More data for this
Ligand-Target Pair
core protein


(Hepatitis C virus)
BDBM55000
PNG
((E)-N-[2-(2,6-difluoroanilino)-2-keto-ethyl]-N-eth...)
Show SMILES CCN(CC(=O)Nc1c(F)cccc1F)C(=O)\C=C\c1ccc2ccccc2n1
Show InChI InChI=1S/C22H19F2N3O2/c1-2-27(14-20(28)26-22-17(23)7-5-8-18(22)24)21(29)13-12-16-11-10-15-6-3-4-9-19(15)25-16/h3-13H,2,14H2,1H3,(H,26,28)/b13-12+
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The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q29Z939R
More data for this
Ligand-Target Pair
core protein


(Hepatitis C virus)
BDBM55004
PNG
((4-oxidanylidene-1H-thieno[3,2-d]pyrimidin-2-yl)me...)
Show SMILES Brc1ccc(C=CC(=O)OCc2nc3ccsc3c(=O)[nH]2)o1
Show InChI InChI=1S/C14H9BrN2O4S/c15-10-3-1-8(21-10)2-4-12(18)20-7-11-16-9-5-6-22-13(9)14(19)17-11/h1-6H,7H2,(H,16,17,19)
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The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q29Z939R
More data for this
Ligand-Target Pair
core protein


(Hepatitis C virus)
BDBM54988
PNG
(BETA CAROTENE | MLS001066383 | SMR000112037 | beta...)
Show SMILES C\C(\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C
Show InChI InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+
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The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q29Z939R
More data for this
Ligand-Target Pair
core protein


(Hepatitis C virus)
BDBM55007
PNG
(MLS001081306 | N-[2-(4-methoxyanilino)-2-oxoethyl]...)
Show SMILES COc1ccc(NC(=O)CN(C)C(=O)c2cc3CCCc3s2)cc1
Show InChI InChI=1S/C18H20N2O3S/c1-20(18(22)16-10-12-4-3-5-15(12)24-16)11-17(21)19-13-6-8-14(23-2)9-7-13/h6-10H,3-5,11H2,1-2H3,(H,19,21)
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The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q29Z939R
More data for this
Ligand-Target Pair
core protein


(Hepatitis C virus)
BDBM31752
PNG
(Icosa‐5,8,11,14‐tetraynoic acid (D3) |...)
Show SMILES CCCCCC#CCC#CCC#CCC#CCCCC(O)=O
Show InChI InChI=1S/C20H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-5,8,11,14,17-19H2,1H3,(H,21,22)
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PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q29Z939R
More data for this
Ligand-Target Pair
core protein


(Hepatitis C virus)
BDBM54999
PNG
(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylic...)
Show SMILES COCCN(C(=O)COC(=O)c1cc2CCCc2s1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
Show InChI InChI=1S/C24H26N4O6S/c1-33-11-10-27(19(29)14-34-23(31)18-12-16-8-5-9-17(16)35-18)20-21(25)28(24(32)26-22(20)30)13-15-6-3-2-4-7-15/h2-4,6-7,12H,5,8-11,13-14,25H2,1H3,(H,26,30,32)
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The Scripps Research Institute Molecular Screening Center

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PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q29Z939R
More data for this
Ligand-Target Pair
core protein


(Hepatitis C virus)
BDBM35730
PNG
(cid_694792 | sulfonamide deriv., 5e)
Show SMILES NS(=O)(=O)c1ccc(CNC(=O)Cc2cccs2)cc1
Show InChI InChI=1S/C13H14N2O3S2/c14-20(17,18)12-5-3-10(4-6-12)9-15-13(16)8-11-2-1-7-19-11/h1-7H,8-9H2,(H,15,16)(H2,14,17,18)
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PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q29Z939R
More data for this
Ligand-Target Pair
core protein


(Hepatitis C virus)
BDBM54962
PNG
(2,6-bis(azanyl)-4-(2-methylthiophen-3-yl)-4H-thiop...)
Show SMILES Cc1sccc1C1C(C#N)C(=N)SC(=N)C1C#N
Show InChI InChI=1S/C12H10N4S2/c1-6-7(2-3-17-6)10-8(4-13)11(15)18-12(16)9(10)5-14/h2-3,8-10,15-16H,1H3
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PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q29Z939R
More data for this
Ligand-Target Pair
core protein


(Hepatitis C virus)
BDBM40998
PNG
(MLS000108784 | SMR000104735 | cid_1356461)
Show SMILES Cc1c(N2C(=O)c3ccc4CCc5ccc(C2=O)c3c45)c(=O)n(-c2ccccc2)n1C
Show InChI InChI=1S/C25H19N3O3/c1-14-22(25(31)28(26(14)2)17-6-4-3-5-7-17)27-23(29)18-12-10-15-8-9-16-11-13-19(24(27)30)21(18)20(15)16/h3-7,10-13H,8-9H2,1-2H3
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PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q29Z939R
More data for this
Ligand-Target Pair
core protein


(Hepatitis C virus)
BDBM29658
PNG
(MLS000557330 | N-[3-Cyano-1-furan-2-ylmethyl-8-met...)
Show SMILES Cc1cccc(c1)C(=O)\N=c1/c(cc2c(nc3c(C)cccn3c2=O)n1Cc1ccco1)C#N
Show InChI InChI=1S/C26H19N5O3/c1-16-6-3-8-18(12-16)25(32)29-23-19(14-27)13-21-24(31(23)15-20-9-5-11-34-20)28-22-17(2)7-4-10-30(22)26(21)33/h3-13H,15H2,1-2H3/b29-23+
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PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q29Z939R
More data for this
Ligand-Target Pair
core protein


(Hepatitis C virus)
BDBM54968
PNG
(MLS000570167 | N-(1,3-benzodioxol-5-yl)-2-(4-methy...)
Show SMILES Cc1ccc(cc1)S(=O)(=O)N1Cc2ccccc2CC1C(=O)Nc1ccc2OCOc2c1
Show InChI InChI=1S/C24H22N2O5S/c1-16-6-9-20(10-7-16)32(28,29)26-14-18-5-3-2-4-17(18)12-21(26)24(27)25-19-8-11-22-23(13-19)31-15-30-22/h2-11,13,21H,12,14-15H2,1H3,(H,25,27)
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PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q29Z939R
More data for this
Ligand-Target Pair
core protein


(Hepatitis C virus)
BDBM48721
PNG
(1-(3,4-Dichloro-phenyl)-3-(5-pyridin-4-yl-[1,3,4]t...)
Show SMILES Clc1ccc(NC(=O)Nc2nnc(s2)-c2ccncc2)cc1Cl
Show InChI InChI=1S/C14H9Cl2N5OS/c15-10-2-1-9(7-11(10)16)18-13(22)19-14-21-20-12(23-14)8-3-5-17-6-4-8/h1-7H,(H2,18,19,21,22)
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PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q29Z939R
More data for this
Ligand-Target Pair
core protein


(Hepatitis C virus)
BDBM54978
PNG
(MLS000393762 | N-(4-chlorophenyl)-4-[(7-methyl-2-o...)
Show SMILES Cc1cccc2C(=[NH+]Nc3ccc(cc3[N+]([O-])=O)S(=O)(=O)Nc3ccc(Cl)cc3)C(=O)[N-]c12
Show InChI InChI=1S/C21H16ClN5O5S/c1-12-3-2-4-16-19(12)23-21(28)20(16)25-24-17-10-9-15(11-18(17)27(29)30)33(31,32)26-14-7-5-13(22)6-8-14/h2-11,26H,1H3,(H2,23,24,25,28)
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PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q29Z939R
More data for this
Ligand-Target Pair
core protein


(Hepatitis C virus)
BDBM52890
PNG
(CMLD003357 | MLS000438839 | SMR000452591 | [3-(4-m...)
Show SMILES COC(=O)CCCC1=CC2=CC(=O)C(C)(OC(=O)C3CCCC3)C(=O)C2=CO1
Show InChI InChI=1S/C21H24O7/c1-21(28-20(25)13-6-3-4-7-13)17(22)11-14-10-15(8-5-9-18(23)26-2)27-12-16(14)19(21)24/h10-13H,3-9H2,1-2H3
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PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q29Z939R
More data for this
Ligand-Target Pair
core protein


(Hepatitis C virus)
BDBM51295
PNG
(8-Amino-2-thioxo-2,3-dihydro-1H-benzo[g]pteridin-4...)
Show SMILES Nc1ccc2nc3c(nc2c1)[nH]c(=S)[nH]c3=O
Show InChI InChI=1S/C10H7N5OS/c11-4-1-2-5-6(3-4)13-8-7(12-5)9(16)15-10(17)14-8/h1-3H,11H2,(H2,13,14,15,16,17)
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BindingDB Entry DOI: 10.7270/Q29Z939R
More data for this
Ligand-Target Pair
core protein


(Hepatitis C virus)
BDBM54994
PNG
(2-(4-methylphenoxy)-N-[5-(4-methylpiperidin-1-yl)s...)
Show SMILES CC1CCN(CC1)S(=O)(=O)c1nnc(NC(=O)COc2ccc(C)cc2)s1
Show InChI InChI=1S/C17H22N4O4S2/c1-12-3-5-14(6-4-12)25-11-15(22)18-16-19-20-17(26-16)27(23,24)21-9-7-13(2)8-10-21/h3-6,13H,7-11H2,1-2H3,(H,18,19,22)
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PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q29Z939R
More data for this
Ligand-Target Pair
core protein


(Hepatitis C virus)
BDBM31700
PNG
((5Z)-5-(5-bromo-2-methoxybenzylidene)-2-(2-furyl)[...)
Show SMILES COc1ccc(Br)cc1C=c1sc2nc(nn2c1=O)-c1ccco1
Show InChI InChI=1S/C16H10BrN3O3S/c1-22-11-5-4-10(17)7-9(11)8-13-15(21)20-16(24-13)18-14(19-20)12-3-2-6-23-12/h2-8H,1H3
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PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q29Z939R
More data for this
Ligand-Target Pair
core protein


(Hepatitis C virus)
BDBM55003
PNG
(MLS001161521 | N-(2-methoxy-5-morpholin-4-ylsulfon...)
Show SMILES COc1ccc(cc1NC(=O)c1cccc(c1)-n1cccc1)S(=O)(=O)N1CCOCC1
Show InChI InChI=1S/C22H23N3O5S/c1-29-21-8-7-19(31(27,28)25-11-13-30-14-12-25)16-20(21)23-22(26)17-5-4-6-18(15-17)24-9-2-3-10-24/h2-10,15-16H,11-14H2,1H3,(H,23,26)
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PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q29Z939R
More data for this
Ligand-Target Pair
core protein


(Hepatitis C virus)
BDBM40675
PNG
(2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-(3-ethoxy...)
Show SMILES CCOC1=CC(=Cc2c([nH]n(-c3nc(cs3)-c3ccc(Br)cc3)c2=O)-c2ccccc2)C=CC1=O
Show InChI InChI=1S/C27H20BrN3O3S/c1-2-34-24-15-17(8-13-23(24)32)14-21-25(19-6-4-3-5-7-19)30-31(26(21)33)27-29-22(16-35-27)18-9-11-20(28)12-10-18/h3-16,30H,2H2,1H3
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PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q29Z939R
More data for this
Ligand-Target Pair
core protein


(Hepatitis C virus)
BDBM35419
PNG
(MLS000050867 | N-(9-ethyl-3-carbazolyl)-2-[[4-ethy...)
Show SMILES CCn1c(SCC(=O)Nc2ccc3n(CC)c4ccccc4c3c2)nnc1-c1ccco1
Show InChI InChI=1S/C24H23N5O2S/c1-3-28-19-9-6-5-8-17(19)18-14-16(11-12-20(18)28)25-22(30)15-32-24-27-26-23(29(24)4-2)21-10-7-13-31-21/h5-14H,3-4,15H2,1-2H3,(H,25,30)
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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 Affiliation: The Scripps Research Institute, TSRI Assay Provide...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q29Z939R
More data for this
Ligand-Target Pair
core protein


(Hepatitis C virus)
BDBM54967
PNG
(5-bromanyl-3H-benzo[e]benzimidazole | 5-bromo-1H-n...)
Show SMILES Brc1cc2[nH]cnc2c2ccccc12
Show InChI InChI=1S/C11H7BrN2/c12-9-5-10-11(14-6-13-10)8-4-2-1-3-7(8)9/h1-6H,(H,13,14)
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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 Affiliation: The Scripps Research Institute, TSRI Assay Provide...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q29Z939R
More data for this
Ligand-Target Pair
core protein


(Hepatitis C virus)
BDBM34295
PNG
(6-keto-8-(5-methyl-2-furyl)-3-(m-tolyl)-2,4,7,8-te...)
Show SMILES Cc1ccc(o1)C1CC(=O)N2CN(CSC2=C1C#N)c1cccc(C)c1
Show InChI InChI=1S/C20H19N3O2S/c1-13-4-3-5-15(8-13)22-11-23-19(24)9-16(18-7-6-14(2)25-18)17(10-21)20(23)26-12-22/h3-8,16H,9,11-12H2,1-2H3
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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 Affiliation: The Scripps Research Institute, TSRI Assay Provide...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q29Z939R
More data for this
Ligand-Target Pair
core protein


(Hepatitis C virus)
BDBM40985
PNG
(2-(4-chloranyl-3-methyl-phenoxy)-N-[2-methyl-5-(3-...)
Show SMILES Cc1nnc2sc(nn12)-c1ccc(C)c(NC(=O)COc2ccc(Cl)c(C)c2)c1
Show InChI InChI=1S/C20H18ClN5O2S/c1-11-4-5-14(19-25-26-13(3)23-24-20(26)29-19)9-17(11)22-18(27)10-28-15-6-7-16(21)12(2)8-15/h4-9H,10H2,1-3H3,(H,22,27)
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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 Affiliation: The Scripps Research Institute, TSRI Assay Provide...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q29Z939R
More data for this
Ligand-Target Pair
core protein


(Hepatitis C virus)
BDBM32280
PNG
(MLS000534769 | N-(4-acetylphenyl)-2,3-bis(2-furany...)
Show SMILES CC(=O)c1ccc(NC(=O)c2ccc3nc(-c4ccco4)c(nc3c2)-c2ccco2)cc1
Show InChI InChI=1S/C25H17N3O4/c1-15(29)16-6-9-18(10-7-16)26-25(30)17-8-11-19-20(14-17)28-24(22-5-3-13-32-22)23(27-19)21-4-2-12-31-21/h2-14H,1H3,(H,26,30)
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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 Affiliation: The Scripps Research Institute, TSRI Assay Provide...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q29Z939R
More data for this
Ligand-Target Pair
core protein


(Hepatitis C virus)
BDBM40714
PNG
(2-(2-furanyl)-4-quinolinecarboxylic acid [2-[(2-me...)
Show SMILES COc1ccccc1CNC(=O)COC(=O)c1cc(nc2ccccc12)-c1ccco1
Show InChI InChI=1S/C24H20N2O5/c1-29-21-10-5-2-7-16(21)14-25-23(27)15-31-24(28)18-13-20(22-11-6-12-30-22)26-19-9-4-3-8-17(18)19/h2-13H,14-15H2,1H3,(H,25,27)
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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 Affiliation: The Scripps Research Institute, TSRI Assay Provide...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q29Z939R
More data for this
Ligand-Target Pair
core protein


(Hepatitis C virus)
BDBM40727
PNG
(MLS000537135 | N'-(4-fluorobenzylidene)-2-(2-f...)
Show SMILES Fc1ccc(C=NNC(=O)c2cc(nc3ccccc23)-c2ccco2)cc1
Show InChI InChI=1S/C21H14FN3O2/c22-15-9-7-14(8-10-15)13-23-25-21(26)17-12-19(20-6-3-11-27-20)24-18-5-2-1-4-16(17)18/h1-13H,(H,25,26)
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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 Affiliation: The Scripps Research Institute, TSRI Assay Provide...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q29Z939R
More data for this
Ligand-Target Pair
core protein


(Hepatitis C virus)
BDBM54973
PNG
(5-(cyclopentanecarbonylthiocarbamoylamino)-3-methy...)
Show SMILES CCOC(=O)c1sc(NC(=S)NC(=O)C2CCCC2)cc1C
Show InChI InChI=1S/C15H20N2O3S2/c1-3-20-14(19)12-9(2)8-11(22-12)16-15(21)17-13(18)10-6-4-5-7-10/h8,10H,3-7H2,1-2H3,(H2,16,17,18,21)
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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 Affiliation: The Scripps Research Institute, TSRI Assay Provide...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q29Z939R
More data for this
Ligand-Target Pair
core protein


(Hepatitis C virus)
BDBM48754
PNG
(2-(2-chlorophenyl)-N'-(2-keto-5-nitro-indol-3-yl)c...)
Show SMILES [O-][N+](=O)c1ccc2[N-]C(=O)\C(=[NH+]/NC(=O)c3cc(nc4ccccc34)-c3ccccc3Cl)c2c1
Show InChI InChI=1S/C24H14ClN5O4/c25-18-7-3-1-6-15(18)21-12-16(14-5-2-4-8-19(14)26-21)23(31)29-28-22-17-11-13(30(33)34)9-10-20(17)27-24(22)32/h1-12H,(H2,26,27,28,29,31,32)
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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 Affiliation: The Scripps Research Institute, TSRI Assay Provide...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q29Z939R
More data for this
Ligand-Target Pair
core protein


(Hepatitis C virus)
BDBM54979
PNG
(2-[[2-[4-[(2-cyanoacetyl)amino]benzoyl]oxyacetyl]a...)
Show SMILES COC(=O)c1c(NC(=O)COC(=O)c2ccc(NC(=O)CC#N)cc2)sc2CCCCCc12
Show InChI InChI=1S/C23H23N3O6S/c1-31-23(30)20-16-5-3-2-4-6-17(16)33-21(20)26-19(28)13-32-22(29)14-7-9-15(10-8-14)25-18(27)11-12-24/h7-10H,2-6,11,13H2,1H3,(H,25,27)(H,26,28)
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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 Affiliation: The Scripps Research Institute, TSRI Assay Provide...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q29Z939R
More data for this
Ligand-Target Pair
core protein


(Hepatitis C virus)
BDBM48834
PNG
(MLS000711456 | N-[2,5-dimethoxy-4-(2-thiophen-2-yl...)
Show SMILES COc1cc(NC(=O)c2ccccc2)c(OC)cc1NC(=O)Cc1cccs1
Show InChI InChI=1S/C21H20N2O4S/c1-26-18-13-17(23-21(25)14-7-4-3-5-8-14)19(27-2)12-16(18)22-20(24)11-15-9-6-10-28-15/h3-10,12-13H,11H2,1-2H3,(H,22,24)(H,23,25)
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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 Affiliation: The Scripps Research Institute, TSRI Assay Provide...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q29Z939R
More data for this
Ligand-Target Pair
core protein


(Hepatitis C virus)
BDBM50242205
PNG
(CHEMBL454580 | cid_10298511 | garcinone E)
Show SMILES CC(C)=CCc1c(O)cc2oc3c(CC=C(C)C)c(O)c(O)c(CC=C(C)C)c3c(=O)c2c1O
Show InChI InChI=1S/C28H32O6/c1-14(2)7-10-17-20(29)13-21-23(24(17)30)27(33)22-18(11-8-15(3)4)25(31)26(32)19(28(22)34-21)12-9-16(5)6/h7-9,13,29-32H,10-12H2,1-6H3
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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 Affiliation: The Scripps Research Institute, TSRI Assay Provide...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q29Z939R
More data for this
Ligand-Target Pair
core protein


(Hepatitis C virus)
BDBM50582
PNG
(2-(2-furanyl)-N-[4-methoxy-3-(4-morpholinylsulfony...)
Show SMILES COc1ccc(NC(=O)c2cc(nc3ccccc23)-c2ccco2)cc1S(=O)(=O)N1CCOCC1
Show InChI InChI=1S/C25H23N3O6S/c1-32-23-9-8-17(15-24(23)35(30,31)28-10-13-33-14-11-28)26-25(29)19-16-21(22-7-4-12-34-22)27-20-6-3-2-5-18(19)20/h2-9,12,15-16H,10-11,13-14H2,1H3,(H,26,29)
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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 Affiliation: The Scripps Research Institute, TSRI Assay Provide...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q29Z939R
More data for this
Ligand-Target Pair
core protein


(Hepatitis C virus)
BDBM50738
PNG
(MLS000762832 | N-[(2,3-dimethoxyphenyl)methylidene...)
Show SMILES COc1cccc(CN=Nc2ncnc3c4cc(C)ccc4[nH]c23)c1OC
Show InChI InChI=1S/C20H19N5O2/c1-12-7-8-15-14(9-12)17-18(24-15)20(22-11-21-17)25-23-10-13-5-4-6-16(26-2)19(13)27-3/h4-9,11,24H,10H2,1-3H3
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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 Affiliation: The Scripps Research Institute, TSRI Assay Provide...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q29Z939R
More data for this
Ligand-Target Pair
core protein


(Hepatitis C virus)
BDBM54965
PNG
(1-(2,3-dihydroindol-1-yl)-2-[(5-ethyl-1,3,4-thiadi...)
Show SMILES CCc1nnc(NCC(=O)N2CCc3ccccc23)s1
Show InChI InChI=1S/C14H16N4OS/c1-2-12-16-17-14(20-12)15-9-13(19)18-8-7-10-5-3-4-6-11(10)18/h3-6H,2,7-9H2,1H3,(H,15,17)
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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 Affiliation: The Scripps Research Institute, TSRI Assay Provide...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q29Z939R
More data for this
Ligand-Target Pair
core protein


(Hepatitis C virus)
BDBM50019
PNG
(2-(1,3-dihydrobenzimidazol-2-ylidene)-4-[(5,7-dime...)
Show SMILES Cc1cc(C)n2c(SCC(=O)C(C#N)c3nc4ccccc4[nH]3)nnc2n1
Show InChI InChI=1S/C18H15N7OS/c1-10-7-11(2)25-17(20-10)23-24-18(25)27-9-15(26)12(8-19)16-21-13-5-3-4-6-14(13)22-16/h3-7,12H,9H2,1-2H3,(H,21,22)
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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 Affiliation: The Scripps Research Institute, TSRI Assay Provide...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q29Z939R
More data for this
Ligand-Target Pair
core protein


(Hepatitis C virus)
BDBM54970
PNG
(5-(3,4-Dimethoxy-phenyl)-2-p-tolyl-thieno[2,3-d][1...)
Show SMILES COc1ccc(cc1OC)-c1csc2nc(oc(=O)c12)-c1ccc(C)cc1
Show InChI InChI=1S/C21H17NO4S/c1-12-4-6-13(7-5-12)19-22-20-18(21(23)26-19)15(11-27-20)14-8-9-16(24-2)17(10-14)25-3/h4-11H,1-3H3
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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 Affiliation: The Scripps Research Institute, TSRI Assay Provide...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q29Z939R
More data for this
Ligand-Target Pair
core protein


(Hepatitis C virus)
BDBM54974
PNG
(5-(cyclopropanecarbonylthiocarbamoylamino)-3-methy...)
Show SMILES CCOC(=O)c1sc(NC(=S)NC(=O)C2CC2)cc1C
Show InChI InChI=1S/C13H16N2O3S2/c1-3-18-12(17)10-7(2)6-9(20-10)14-13(19)15-11(16)8-4-5-8/h6,8H,3-5H2,1-2H3,(H2,14,15,16,19)
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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 Affiliation: The Scripps Research Institute, TSRI Assay Provide...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q29Z939R
More data for this
Ligand-Target Pair
core protein


(Hepatitis C virus)
BDBM52751
PNG
(3-[(4-chloranyl-3-nitro-phenyl)methylideneamino]-2...)
Show SMILES Oc1csc(=S)n1[N-][CH+]c1ccc(Cl)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C10H6ClN3O3S2/c11-7-2-1-6(3-8(7)14(16)17)4-12-13-9(15)5-19-10(13)18/h1-5,15H
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The Scripps Research Institute Molecular Screening Center

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Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: The Scripps Research Institute, TSRI Assay Provide...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q29Z939R
More data for this
Ligand-Target Pair
core protein


(Hepatitis C virus)
BDBM54996
PNG
(2-[[2-keto-2-[5-(p-tolyl)-3-(2-thienyl)-2-pyrazoli...)
Show SMILES Cc1ccc(cc1)C1CC(=NN1C(=O)CSc1nc2cc(C)ccn2c(=O)n1)c1cccs1
Show InChI InChI=1S/C24H21N5O2S2/c1-15-5-7-17(8-6-15)19-13-18(20-4-3-11-32-20)27-29(19)22(30)14-33-23-25-21-12-16(2)9-10-28(21)24(31)26-23/h3-12,19H,13-14H2,1-2H3
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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 Affiliation: The Scripps Research Institute, TSRI Assay Provide...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q29Z939R
More data for this
Ligand-Target Pair
core protein


(Hepatitis C virus)
BDBM54997
PNG
(2-[2-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihy...)
Show SMILES COc1ccc(cc1)C1CC(=NN1C(=O)CSc1nc2cc(C)ccn2c(=O)n1)c1cccs1
Show InChI InChI=1S/C24H21N5O3S2/c1-15-9-10-28-21(12-15)25-23(26-24(28)31)34-14-22(30)29-19(16-5-7-17(32-2)8-6-16)13-18(27-29)20-4-3-11-33-20/h3-12,19H,13-14H2,1-2H3
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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 Affiliation: The Scripps Research Institute, TSRI Assay Provide...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q29Z939R
More data for this
Ligand-Target Pair
core protein


(Hepatitis C virus)
BDBM55002
PNG
(MLS001142077 | N-[2-(3-methoxyanilino)-2-oxoethyl]...)
Show SMILES COc1cccc(NC(=O)CN(C)C(=O)c2cc3CCCc3s2)c1
Show InChI InChI=1S/C18H20N2O3S/c1-20(18(22)16-9-12-5-3-8-15(12)24-16)11-17(21)19-13-6-4-7-14(10-13)23-2/h4,6-7,9-10H,3,5,8,11H2,1-2H3,(H,19,21)
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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 Affiliation: The Scripps Research Institute, TSRI Assay Provide...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q29Z939R
More data for this
Ligand-Target Pair
core protein


(Hepatitis C virus)
BDBM50098
PNG
((3E)-3-(2-furanylmethylidene)-4-imino-8-methylsulf...)
Show SMILES CS(=O)(=O)c1ccc2N3C(Sc2c1)=NC(=O)\C(=C\c1ccco1)C3=N
Show InChI InChI=1S/C16H11N3O4S2/c1-25(21,22)10-4-5-12-13(8-10)24-16-18-15(20)11(14(17)19(12)16)7-9-3-2-6-23-9/h2-8,17H,1H3/b11-7+,17-14?
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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 Affiliation: The Scripps Research Institute, TSRI Assay Provide...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q29Z939R
More data for this
Ligand-Target Pair
core protein


(Hepatitis C virus)
BDBM54969
PNG
(2-(4-bromophenyl)-1-(4-methoxyphenyl)-5,6,7,8-tetr...)
Show SMILES COc1ccc(cc1)-n1c2CCCCc2c(=S)nc1-c1ccc(Br)cc1
Show InChI InChI=1S/C21H19BrN2OS/c1-25-17-12-10-16(11-13-17)24-19-5-3-2-4-18(19)21(26)23-20(24)14-6-8-15(22)9-7-14/h6-13H,2-5H2,1H3
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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 Affiliation: The Scripps Research Institute, TSRI Assay Provide...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q29Z939R
More data for this
Ligand-Target Pair
core protein


(Hepatitis C virus)
BDBM54972
PNG
((4Z)-4-[4-(2,4-dinitrophenoxy)-3-methoxy-benzylide...)
Show SMILES COc1cc([CH+]c2c(C)[n-]n(-c3ccccc3)c2=O)ccc1Oc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O
Show InChI InChI=1S/C24H18N4O7/c1-15-19(24(29)26(25-15)17-6-4-3-5-7-17)12-16-8-10-22(23(13-16)34-2)35-21-11-9-18(27(30)31)14-20(21)28(32)33/h3-14H,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 Affiliation: The Scripps Research Institute, TSRI Assay Provide...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q29Z939R
More data for this
Ligand-Target Pair
core protein


(Hepatitis C virus)
BDBM48751
PNG
(2-(2-furanyl)-N-(2-thiazolyl)-4-quinolinecarboxami...)
Show SMILES O=C(Nc1nccs1)c1cc(nc2ccccc12)-c1ccco1
Show InChI InChI=1S/C17H11N3O2S/c21-16(20-17-18-7-9-23-17)12-10-14(15-6-3-8-22-15)19-13-5-2-1-4-11(12)13/h1-10H,(H,18,20,21)
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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 Affiliation: The Scripps Research Institute, TSRI Assay Provide...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q29Z939R
More data for this
Ligand-Target Pair
core protein


(Hepatitis C virus)
BDBM50590
PNG
(MLS000775736 | N,N-dimethylformamide;2-(2-furanyl)...)
Show SMILES O=C(Nc1cccc(c1)S(=O)(=O)NC1=NCCCCC1)c1cc(nc2ccccc12)-c1ccco1
Show InChI InChI=1S/C26H24N4O4S/c31-26(21-17-23(24-12-7-15-34-24)29-22-11-4-3-10-20(21)22)28-18-8-6-9-19(16-18)35(32,33)30-25-13-2-1-5-14-27-25/h3-4,6-12,15-17H,1-2,5,13-14H2,(H,27,30)(H,28,31)
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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 Affiliation: The Scripps Research Institute, TSRI Assay Provide...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q29Z939R
More data for this
Ligand-Target Pair
core protein


(Hepatitis C virus)
BDBM50683
PNG
(2-(4-pyridyl)-N-[4-(thiazol-2-ylsulfamoyl)phenyl]c...)
Show SMILES O=C(Nc1ccc(cc1)S(=O)(=O)Nc1nccs1)c1cc(nc2ccccc12)-c1ccncc1
Show InChI InChI=1S/C24H17N5O3S2/c30-23(27-17-5-7-18(8-6-17)34(31,32)29-24-26-13-14-33-24)20-15-22(16-9-11-25-12-10-16)28-21-4-2-1-3-19(20)21/h1-15H,(H,26,29)(H,27,30)
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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 Affiliation: The Scripps Research Institute, TSRI Assay Provide...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q29Z939R
More data for this
Ligand-Target Pair
core protein


(Hepatitis C virus)
BDBM55006
PNG
(4-[(2-cyano-1-oxoethyl)amino]benzoic acid [2-[4-[(...)
Show SMILES CCOc1ccc(NC(=O)c2ccc(NC(=O)COC(=O)c3ccc(NC(=O)CC#N)cc3)cc2)cc1
Show InChI InChI=1S/C27H24N4O6/c1-2-36-23-13-11-22(12-14-23)31-26(34)18-3-7-21(8-4-18)30-25(33)17-37-27(35)19-5-9-20(10-6-19)29-24(32)15-16-28/h3-14H,2,15,17H2,1H3,(H,29,32)(H,30,33)(H,31,34)
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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 Affiliation: The Scripps Research Institute, TSRI Assay Provide...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q29Z939R
More data for this
Ligand-Target Pair
core protein


(Hepatitis C virus)
BDBM54963
PNG
(6-[4-(2-furoyl)piperazino]-8-(2-furyl)-3,3-dimethy...)
Show SMILES CC1(C)Cc2c(CS1)c(nc(N1CCN(CC1)C(=O)c1ccco1)c2C#N)-c1ccco1
Show InChI InChI=1S/C24H24N4O3S/c1-24(2)13-16-17(14-25)22(26-21(18(16)15-32-24)19-5-3-11-30-19)27-7-9-28(10-8-27)23(29)20-6-4-12-31-20/h3-6,11-12H,7-10,13,15H2,1-2H3
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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 Affiliation: The Scripps Research Institute, TSRI Assay Provide...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q29Z939R
More data for this
Ligand-Target Pair
core protein


(Hepatitis C virus)
BDBM39997
PNG
(5-methyl-3-isoxazolecarboxylic acid [2-(5-bromo-2-...)
Show SMILES Cc1cc(no1)C(=O)OCC(=O)c1ccc(Br)s1
Show InChI InChI=1S/C11H8BrNO4S/c1-6-4-7(13-17-6)11(15)16-5-8(14)9-2-3-10(12)18-9/h2-4H,5H2,1H3
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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 Affiliation: The Scripps Research Institute, TSRI Assay Provide...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q29Z939R
More data for this
Ligand-Target Pair
core protein


(Hepatitis C virus)
BDBM35401
PNG
(3-hydroxy-2-phenyl-2,3-dihydro-1,5-benzothiazepin-...)
Show SMILES OC1C(Sc2ccccc2NC1=O)c1ccccc1
Show InChI InChI=1S/C15H13NO2S/c17-13-14(10-6-2-1-3-7-10)19-12-9-5-4-8-11(12)16-15(13)18/h1-9,13-14,17H,(H,16,18)
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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 Affiliation: The Scripps Research Institute, TSRI Assay Provide...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q29Z939R
More data for this
Ligand-Target Pair
core protein


(Hepatitis C virus)
BDBM48611
PNG
(2-(2-thienyl)-N-(5-veratryl-1,3,4-thiadiazol-2-yl)...)
Show SMILES COc1ccc(Cc2nnc(NC(=O)Cc3cccs3)s2)cc1OC
Show InChI InChI=1S/C17H17N3O3S2/c1-22-13-6-5-11(8-14(13)23-2)9-16-19-20-17(25-16)18-15(21)10-12-4-3-7-24-12/h3-8H,9-10H2,1-2H3,(H,18,20,21)
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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 Affiliation: The Scripps Research Institute, TSRI Assay Provide...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q29Z939R
More data for this
Ligand-Target Pair
core protein


(Hepatitis C virus)
BDBM40694
PNG
(2-(2-furanyl)-4-quinolinecarboxylic acid [2-[4-[2-...)
Show SMILES O=C(COC(=O)c1cc(nc2ccccc12)-c1ccco1)N1CCN(CC1)C(=O)c1ccco1
Show InChI InChI=1S/C25H21N3O6/c29-23(27-9-11-28(12-10-27)24(30)22-8-4-14-33-22)16-34-25(31)18-15-20(21-7-3-13-32-21)26-19-6-2-1-5-17(18)19/h1-8,13-15H,9-12,16H2
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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 Affiliation: The Scripps Research Institute, TSRI Assay Provide...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q29Z939R
More data for this
Ligand-Target Pair
core protein


(Hepatitis C virus)
BDBM41075
PNG
(2-(N-(4-ethoxyphenyl)sulfonylanilino)-N-[[5-(4-nit...)
Show SMILES CCOc1ccc(cc1)S(=O)(=O)N(CC(=O)N\N=C\c1ccc(o1)-c1ccc(cc1)[N+]([O-])=O)c1ccccc1
Show InChI InChI=1S/C27H24N4O7S/c1-2-37-23-12-15-25(16-13-23)39(35,36)30(21-6-4-3-5-7-21)19-27(32)29-28-18-24-14-17-26(38-24)20-8-10-22(11-9-20)31(33)34/h3-18H,2,19H2,1H3,(H,29,32)/b28-18+
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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 Affiliation: The Scripps Research Institute, TSRI Assay Provide...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q29Z939R
More data for this
Ligand-Target Pair
core protein


(Hepatitis C virus)
BDBM47242
PNG
(4-bromanyl-2-methyl-7,8,9,10-tetrahydro-6H-cyclohe...)
Show SMILES Cc1cc(Br)c2nc3CCCCCc3c(C(O)=O)c2c1
Show InChI InChI=1S/C16H16BrNO2/c1-9-7-11-14(16(19)20)10-5-3-2-4-6-13(10)18-15(11)12(17)8-9/h7-8H,2-6H2,1H3,(H,19,20)
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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 Affiliation: The Scripps Research Institute, TSRI Assay Provide...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q29Z939R
More data for this
Ligand-Target Pair
core protein


(Hepatitis C virus)
BDBM54975
PNG
(MLS000394231 | N-(4-methoxy-3-morpholin-4-ylsulfon...)
Show SMILES COc1ccc(NC(=O)c2c3CCCc3nc3ccccc23)cc1S(=O)(=O)N1CCOCC1
Show InChI InChI=1S/C24H25N3O5S/c1-31-21-10-9-16(15-22(21)33(29,30)27-11-13-32-14-12-27)25-24(28)23-17-5-2-3-7-19(17)26-20-8-4-6-18(20)23/h2-3,5,7,9-10,15H,4,6,8,11-14H2,1H3,(H,25,28)
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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 Affiliation: The Scripps Research Institute, TSRI Assay Provide...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q29Z939R
More data for this
Ligand-Target Pair
core protein


(Hepatitis C virus)
BDBM54981
PNG
((4Z)-2-(3,4-dimethylphenyl)-5-methyl-4-[(E)-3-(5-n...)
Show SMILES Cc1[n-]n(-c2ccc(C)c(C)c2)c(=O)c1[CH+]\C=C\c1ccc(o1)[N+]([O-])=O
Show InChI InChI=1S/C19H17N3O4/c1-12-7-8-15(11-13(12)2)21-19(23)17(14(3)20-21)6-4-5-16-9-10-18(26-16)22(24)25/h4-11H,1-3H3/b5-4+
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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 Affiliation: The Scripps Research Institute, TSRI Assay Provide...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q29Z939R
More data for this
Ligand-Target Pair
core protein


(Hepatitis C virus)
BDBM54983
PNG
(2-(2-furanyl)-N-[4-methyl-3-(4-morpholinylsulfonyl...)
Show SMILES Cc1ccc(NC(=O)c2cc(nc3ccccc23)-c2ccco2)cc1S(=O)(=O)N1CCOCC1
Show InChI InChI=1S/C25H23N3O5S/c1-17-8-9-18(15-24(17)34(30,31)28-10-13-32-14-11-28)26-25(29)20-16-22(23-7-4-12-33-23)27-21-6-3-2-5-19(20)21/h2-9,12,15-16H,10-11,13-14H2,1H3,(H,26,29)
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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 Affiliation: The Scripps Research Institute, TSRI Assay Provide...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q29Z939R
More data for this
Ligand-Target Pair
core protein


(Hepatitis C virus)
BDBM50620
PNG
(2-(2-furanyl)-4-quinolinecarboxylic acid [2-[(1,1-...)
Show SMILES CN(C1CCS(=O)(=O)C1)C(=O)COC(=O)c1cc(nc2ccccc12)-c1ccco1
Show InChI InChI=1S/C21H20N2O6S/c1-23(14-8-10-30(26,27)13-14)20(24)12-29-21(25)16-11-18(19-7-4-9-28-19)22-17-6-3-2-5-15(16)17/h2-7,9,11,14H,8,10,12-13H2,1H3
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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 Affiliation: The Scripps Research Institute, TSRI Assay Provide...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q29Z939R
More data for this
Ligand-Target Pair
core protein


(Hepatitis C virus)
BDBM54986
PNG
((5Z)-1-(4-fluorobenzyl)-5-[(1-methylpyrrol-2-yl)me...)
Show SMILES Cn1cccc1\C=C1\C(=O)NC(=S)N(Cc2ccc(F)cc2)C1=O
Show InChI InChI=1S/C17H14FN3O2S/c1-20-8-2-3-13(20)9-14-15(22)19-17(24)21(16(14)23)10-11-4-6-12(18)7-5-11/h2-9H,10H2,1H3,(H,19,22,24)/b14-9-
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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 Affiliation: The Scripps Research Institute, TSRI Assay Provide...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q29Z939R
More data for this
Ligand-Target Pair
core protein


(Hepatitis C virus)
BDBM54989
PNG
(2-(phenylmethyl)-1H-quinazoline-4-thione | 2-benzy...)
Show SMILES S=c1[nH]c(Cc2ccccc2)nc2ccccc12
Show InChI InChI=1S/C15H12N2S/c18-15-12-8-4-5-9-13(12)16-14(17-15)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,16,17,18)
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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 Affiliation: The Scripps Research Institute, TSRI Assay Provide...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q29Z939R
More data for this
Ligand-Target Pair
core protein


(Hepatitis C virus)
BDBM54991
PNG
(7-[4-(4-methoxyphenyl)piperazin-1-yl]carbonyl-3-[(...)
Show SMILES COc1ccc(cc1)N1CCN(CC1)C(=O)c1ccc2NC(CSCc3ccc(C)cc3)C(=O)Nc2c1
Show InChI InChI=1S/C29H32N4O3S/c1-20-3-5-21(6-4-20)18-37-19-27-28(34)31-26-17-22(7-12-25(26)30-27)29(35)33-15-13-32(14-16-33)23-8-10-24(36-2)11-9-23/h3-12,17,27,30H,13-16,18-19H2,1-2H3,(H,31,34)
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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 Affiliation: The Scripps Research Institute, TSRI Assay Provide...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q29Z939R
More data for this
Ligand-Target Pair
core protein


(Hepatitis C virus)
BDBM54995
PNG
(2,4-dimethoxy-N-[(2-oxidanylidene-1,3-dihydrobenzi...)
Show SMILES COc1ccc(C(=O)NC(=S)Nc2ccc3[nH]c(=O)[nH]c3c2)c(OC)c1
Show InChI InChI=1S/C17H16N4O4S/c1-24-10-4-5-11(14(8-10)25-2)15(22)21-17(26)18-9-3-6-12-13(7-9)20-16(23)19-12/h3-8H,1-2H3,(H2,19,20,23)(H2,18,21,22,26)
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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 Affiliation: The Scripps Research Institute, TSRI Assay Provide...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q29Z939R
More data for this
Ligand-Target Pair
core protein


(Hepatitis C virus)
BDBM55005
PNG
(5-methoxy-3-methyl-N-(4-morpholin-4-ylphenyl)-1-be...)
Show SMILES COc1ccc2oc(C(=O)Nc3ccc(cc3)N3CCOCC3)c(C)c2c1
Show InChI InChI=1S/C21H22N2O4/c1-14-18-13-17(25-2)7-8-19(18)27-20(14)21(24)22-15-3-5-16(6-4-15)23-9-11-26-12-10-23/h3-8,13H,9-12H2,1-2H3,(H,22,24)
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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 Affiliation: The Scripps Research Institute, TSRI Assay Provide...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q29Z939R
More data for this
Ligand-Target Pair
core protein


(Hepatitis C virus)
BDBM33075
PNG
(2,3-bis(2-furanyl)-N-[3-(trifluoromethyl)phenyl]-6...)
Show SMILES FC(F)(F)c1cccc(NC(=O)c2ccc3nc(-c4ccco4)c(nc3c2)-c2ccco2)c1
Show InChI InChI=1S/C24H14F3N3O3/c25-24(26,27)15-4-1-5-16(13-15)28-23(31)14-8-9-17-18(12-14)30-22(20-7-3-11-33-20)21(29-17)19-6-2-10-32-19/h1-13H,(H,28,31)
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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 Affiliation: The Scripps Research Institute, TSRI Assay Provide...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q29Z939R
More data for this
Ligand-Target Pair
core protein


(Hepatitis C virus)
BDBM54971
PNG
(2,8-Dimethyl-quinoline-4-carboxylic acid 2-(4-chlo...)
Show SMILES Cc1cc(C(=O)OCC(=O)c2ccc(Cl)c(c2)[N+]([O-])=O)c2cccc(C)c2n1
Show InChI InChI=1S/C20H15ClN2O5/c1-11-4-3-5-14-15(8-12(2)22-19(11)14)20(25)28-10-18(24)13-6-7-16(21)17(9-13)23(26)27/h3-9H,10H2,1-2H3
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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 Affiliation: The Scripps Research Institute, TSRI Assay Provide...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q29Z939R
More data for this
Ligand-Target Pair
core protein


(Hepatitis C virus)
BDBM54977
PNG
(MLS000700239 | SMR000226893 | [1]benzofuro[2',...)
Show SMILES S=c1[nH]ncn2c1cc1oc3ccccc3c21
Show InChI InChI=1S/C12H7N3OS/c17-12-8-5-10-11(15(8)6-13-14-12)7-3-1-2-4-9(7)16-10/h1-6H,(H,14,17)
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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 Affiliation: The Scripps Research Institute, TSRI Assay Provide...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q29Z939R
More data for this
Ligand-Target Pair
core protein


(Hepatitis C virus)
BDBM54980
PNG
(6-chloranyl-9-nitro-4-pyridin-2-yl-3a,4,5,9b-tetra...)
Show SMILES [O-][N+](=O)c1ccc(Cl)c2NC(C3CC=CC3c12)c1ccccn1
Show InChI InChI=1S/C17H14ClN3O2/c18-12-7-8-14(21(22)23)15-10-4-3-5-11(10)16(20-17(12)15)13-6-1-2-9-19-13/h1-4,6-11,16,20H,5H2
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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 Affiliation: The Scripps Research Institute, TSRI Assay Provide...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q29Z939R
More data for this
Ligand-Target Pair
core protein


(Hepatitis C virus)
BDBM34481
PNG
(6-[5-(4-chlorophenyl)-2-methyl-3-furanyl]-3-(2-met...)
Show SMILES Cc1occc1-c1nnc2sc(nn12)-c1cc(oc1C)-c1ccc(Cl)cc1
Show InChI InChI=1S/C19H13ClN4O2S/c1-10-14(7-8-25-10)17-21-22-19-24(17)23-18(27-19)15-9-16(26-11(15)2)12-3-5-13(20)6-4-12/h3-9H,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 Affiliation: The Scripps Research Institute, TSRI Assay Provide...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q29Z939R
More data for this
Ligand-Target Pair
core protein


(Hepatitis C virus)
BDBM54985
PNG
(2-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]-6-(phe...)
Show SMILES COc1ccccc1\C=C\C=c1sc2nc(=O)c(Cc3ccccc3)nn2c1=O
Show InChI InChI=1S/C22H17N3O3S/c1-28-18-12-6-5-10-16(18)11-7-13-19-21(27)25-22(29-19)23-20(26)17(24-25)14-15-8-3-2-4-9-15/h2-13H,14H2,1H3/b11-7+,19-13?
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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 Affiliation: The Scripps Research Institute, TSRI Assay Provide...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q29Z939R
More data for this
Ligand-Target Pair
core protein


(Hepatitis C virus)
BDBM54993
PNG
(4-[6-(diethylamino)-3-(diethyliminio)-3H-xanthen-9...)
Show SMILES CCN(CC)c1ccc2c(-c3ccc(cc3S([O-])(=O)=O)S([O-])(=O)=O)c3ccc(cc3oc2c1)=[N+](CC)CC
Show InChI InChI=1S/C27H30N2O7S2/c1-5-28(6-2)18-9-12-21-24(15-18)36-25-16-19(29(7-3)8-4)10-13-22(25)27(21)23-14-11-20(37(30,31)32)17-26(23)38(33,34)35/h9-17H,5-8H2,1-4H3,(H-,30,31,32,33,34,35)/p-1
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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 Affiliation: The Scripps Research Institute, TSRI Assay Provide...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q29Z939R
More data for this
Ligand-Target Pair
core protein


(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 Affiliation: The Scripps Research Institute, TSRI Assay Provide...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q29Z939R
More data for this
Ligand-Target Pair
core protein


(Hepatitis C virus)
BDBM40005
PNG
(2-[2-[4,4-diethyl-2,5-bis(oxidanylidene)imidazolid...)
Show SMILES CCC1(CC)NC(=O)N(CC(=O)Nc2sc3CCCc3c2C(N)=O)C1=O
Show InChI InChI=1S/C17H22N4O4S/c1-3-17(4-2)15(24)21(16(25)20-17)8-11(22)19-14-12(13(18)23)9-6-5-7-10(9)26-14/h3-8H2,1-2H3,(H2,18,23)(H,19,22)(H,20,25)
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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 Affiliation: The Scripps Research Institute, TSRI Assay Provide...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q29Z939R
More data for this
Ligand-Target Pair
core protein


(Hepatitis C virus)
BDBM47086
PNG
(2-(3-methylanilino)-[1,3,4]thiadiazolo[2,3-b]quina...)
Show SMILES Cc1cccc(Nc2nn3c(nc4ccccc4c3=O)s2)c1
Show InChI InChI=1S/C16H12N4OS/c1-10-5-4-6-11(9-10)17-15-19-20-14(21)12-7-2-3-8-13(12)18-16(20)22-15/h2-9H,1H3,(H,17,19)
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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 Affiliation: The Scripps Research Institute, TSRI Assay Provide...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q29Z939R
More data for this
Ligand-Target Pair
core protein


(Hepatitis C virus)
BDBM41073
PNG
(MLS000325120 | N'-(3-fluorobenzylidene)-2-(2-f...)
Show SMILES Fc1cccc(C=NNC(=O)c2cc(nc3ccccc23)-c2ccco2)c1
Show InChI InChI=1S/C21H14FN3O2/c22-15-6-3-5-14(11-15)13-23-25-21(26)17-12-19(20-9-4-10-27-20)24-18-8-2-1-7-16(17)18/h1-13H,(H,25,26)
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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 Affiliation: The Scripps Research Institute, TSRI Assay Provide...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q29Z939R
More data for this
Ligand-Target Pair
core protein


(Hepatitis C virus)
BDBM54984
PNG
(1-(4-fluorophenyl)-2,5-dimethyl-N-[(3-oxidanyliden...)
Show SMILES Cc1cc(C(=O)NN=C2CC(=O)c3ccccc23)c(C)n1-c1ccc(F)cc1
Show InChI InChI=1S/C22H18FN3O2/c1-13-11-19(14(2)26(13)16-9-7-15(23)8-10-16)22(28)25-24-20-12-21(27)18-6-4-3-5-17(18)20/h3-11H,12H2,1-2H3,(H,25,28)
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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 Affiliation: The Scripps Research Institute, TSRI Assay Provide...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q29Z939R
More data for this
Ligand-Target Pair
core protein


(Hepatitis C virus)
BDBM55001
PNG
((E)-3-(5-bromo-2-furanyl)-2-propenoic acid [2-oxo-...)
Show SMILES Brc1ccc(C=CC(=O)OCC(=O)c2ccc3OCC(=O)Nc3c2)o1
Show InChI InChI=1S/C17H12BrNO6/c18-15-5-2-11(25-15)3-6-17(22)24-8-13(20)10-1-4-14-12(7-10)19-16(21)9-23-14/h1-7H,8-9H2,(H,19,21)
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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 Affiliation: The Scripps Research Institute, TSRI Assay Provide...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q29Z939R
More data for this
Ligand-Target Pair
core protein


(Hepatitis C virus)
BDBM50041802
PNG
(1,8-dihydroxy-9(10H)-anthracenone | 1,8-dihydroxy-...)
Show SMILES Oc1cccc2Cc3cccc(O)c3C(=O)c12
Show InChI InChI=1S/C14H10O3/c15-10-5-1-3-8-7-9-4-2-6-11(16)13(9)14(17)12(8)10/h1-6,15-16H,7H2
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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 Affiliation: The Scripps Research Institute, TSRI Assay Provide...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q29Z939R
More data for this
Ligand-Target Pair
core protein


(Hepatitis C virus)
BDBM54964
PNG
(1-(2-furanylmethyl)-7,7-dimethyl-2-(4-methylphenyl...)
Show SMILES Cc1ccc(cc1)-c1nc(=S)c2COC(C)(C)Cc2n1Cc1ccco1
Show InChI InChI=1S/C21H22N2O2S/c1-14-6-8-15(9-7-14)19-22-20(26)17-13-25-21(2,3)11-18(17)23(19)12-16-5-4-10-24-16/h4-10H,11-13H2,1-3H3
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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 Affiliation: The Scripps Research Institute, TSRI Assay Provide...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q29Z939R
More data for this
Ligand-Target Pair
core protein


(Hepatitis C virus)
BDBM54966
PNG
(2-(3-butyl-4-oxidanylidene-quinazolin-2-yl)sulfany...)
Show SMILES CCCCn1c(SCC(=O)Nc2cc(C)on2)nc2ccccc2c1=O
Show InChI InChI=1S/C18H20N4O3S/c1-3-4-9-22-17(24)13-7-5-6-8-14(13)19-18(22)26-11-16(23)20-15-10-12(2)25-21-15/h5-8,10H,3-4,9,11H2,1-2H3,(H,20,21,23)
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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 Affiliation: The Scripps Research Institute, TSRI Assay Provide...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q29Z939R
More data for this
Ligand-Target Pair
core protein


(Hepatitis C virus)
BDBM40991
PNG
(5,6-bis(2-furanyl)-4-furo[2,3-d]pyrimidinamine | 5...)
Show SMILES Nc1ncnc2oc(-c3ccco3)c(-c3ccco3)c12
Show InChI InChI=1S/C14H9N3O3/c15-13-11-10(8-3-1-5-18-8)12(9-4-2-6-19-9)20-14(11)17-7-16-13/h1-7H,(H2,15,16,17)
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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 Affiliation: The Scripps Research Institute, TSRI Assay Provide...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q29Z939R
More data for this
Ligand-Target Pair
core protein


(Hepatitis C virus)
BDBM49371
PNG
(1,4,5,6-Tetrahydro-cyclopentapyrazole-3-carboxylic...)
Show SMILES BrC(C=NNC(=O)c1[nH]nc2CCCc12)=Cc1ccccc1
Show InChI InChI=1S/C16H15BrN4O/c17-12(9-11-5-2-1-3-6-11)10-18-21-16(22)15-13-7-4-8-14(13)19-20-15/h1-3,5-6,9-10H,4,7-8H2,(H,19,20)(H,21,22)
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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 Affiliation: The Scripps Research Institute, TSRI Assay Provide...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q29Z939R
More data for this
Ligand-Target Pair
core protein


(Hepatitis C virus)
BDBM50318
PNG
(MLS000409344 | N-[5-(diethylsulfamoyl)-2-(4-morpho...)
Show SMILES CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)c2c3CCCc3nc3ccccc23)c1
Show InChI InChI=1S/C27H32N4O4S/c1-3-31(4-2)36(33,34)19-12-13-25(30-14-16-35-17-15-30)24(18-19)29-27(32)26-20-8-5-6-10-22(20)28-23-11-7-9-21(23)26/h5-6,8,10,12-13,18H,3-4,7,9,11,14-17H2,1-2H3,(H,29,32)
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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 Affiliation: The Scripps Research Institute, TSRI Assay Provide...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q29Z939R
More data for this
Ligand-Target Pair
core protein


(Hepatitis C virus)
BDBM54976
PNG
(4-(2,3-dihydroindol-1-ylsulfonyl)-N-(4-sulfamoylph...)
Show SMILES NS(=O)(=O)c1ccc(NC(=O)c2ccc(cc2)S(=O)(=O)N2CCc3ccccc23)cc1
Show InChI InChI=1S/C21H19N3O5S2/c22-30(26,27)18-11-7-17(8-12-18)23-21(25)16-5-9-19(10-6-16)31(28,29)24-14-13-15-3-1-2-4-20(15)24/h1-12H,13-14H2,(H,23,25)(H2,22,26,27)
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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 Affiliation: The Scripps Research Institute, TSRI Assay Provide...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q29Z939R
More data for this
Ligand-Target Pair
core protein


(Hepatitis C virus)
BDBM54982
PNG
(MLS000685791 | N-[4-(3-methyl-[1,2,4]triazolo[4,3-...)
Show SMILES Cc1nnc2ccc(nn12)-c1ccc(NC(=O)Cc2cccs2)cc1
Show InChI InChI=1S/C18H15N5OS/c1-12-20-21-17-9-8-16(22-23(12)17)13-4-6-14(7-5-13)19-18(24)11-15-3-2-10-25-15/h2-10H,11H2,1H3,(H,19,24)
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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 Affiliation: The Scripps Research Institute, TSRI Assay Provide...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q29Z939R
More data for this
Ligand-Target Pair
core protein


(Hepatitis C virus)
BDBM48893
PNG
(6-acetyl-5-methyl-2-[(1-phenyltetrazol-5-yl)sulfan...)
Show SMILES CC(=O)c1sc2nc(CSc3nnnn3-c3ccccc3)[nH]c(=O)c2c1C
Show InChI InChI=1S/C17H14N6O2S2/c1-9-13-15(25)18-12(19-16(13)27-14(9)10(2)24)8-26-17-20-21-22-23(17)11-6-4-3-5-7-11/h3-7H,8H2,1-2H3,(H,18,19,25)
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The Scripps Research Institute Molecular Screening Center

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Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: The Scripps Research Institute, TSRI Assay Provide...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q29Z939R
More data for this
Ligand-Target Pair
core protein


(Hepatitis C virus)
BDBM33201
PNG
(2-methyl-5,8-bis(oxidanyl)naphthalene-1,4-dione | ...)
Show SMILES CC1=CC(=O)c2c(O)ccc(O)c2C1=O
Show InChI InChI=1S/C11H8O4/c1-5-4-8(14)9-6(12)2-3-7(13)10(9)11(5)15/h2-4,12-13H,1H3
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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 Affiliation: The Scripps Research Institute, TSRI Assay Provide...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q29Z939R
More data for this
Ligand-Target Pair
core protein


(Hepatitis C virus)
BDBM54987
PNG
(4-(7-hydroxy-6,8-diketo-7-methyl-isochromen-3-yl)b...)
Show SMILES CC1(O)C(=O)C=C2C=C(OC=C2C1=O)c1ccc(cc1)C#N
Show InChI InChI=1S/C17H11NO4/c1-17(21)15(19)7-12-6-14(22-9-13(12)16(17)20)11-4-2-10(8-18)3-5-11/h2-7,9,21H,1H3
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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 Affiliation: The Scripps Research Institute, TSRI Assay Provide...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q29Z939R
More data for this
Ligand-Target Pair
core protein


(Hepatitis C virus)
BDBM54992
PNG
(2-[[6-(hydroxymethyl)-2-(4-methoxyphenyl)-9-methyl...)
Show SMILES COc1ccc(cc1)-c1nc2Oc3c(C)ncc(CO)c3Cc2c(SCC(=O)Nc2cccc(O)c2)n1
Show InChI InChI=1S/C27H24N4O5S/c1-15-24-21(17(13-32)12-28-15)11-22-26(36-24)30-25(16-6-8-20(35-2)9-7-16)31-27(22)37-14-23(34)29-18-4-3-5-19(33)10-18/h3-10,12,32-33H,11,13-14H2,1-2H3,(H,29,34)
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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 Affiliation: The Scripps Research Institute, TSRI Assay Provide...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q29Z939R
More data for this
Ligand-Target Pair
core protein


(Hepatitis C virus)
BDBM54998
PNG
(MLS001071694 | N-[2-(3-fluoroanilino)-2-keto-ethyl...)
Show SMILES CN(CC(=O)Nc1cccc(F)c1)C(=O)c1cccc(c1)-n1cccc1
Show InChI InChI=1S/C20H18FN3O2/c1-23(14-19(25)22-17-8-5-7-16(21)13-17)20(26)15-6-4-9-18(12-15)24-10-2-3-11-24/h2-13H,14H2,1H3,(H,22,25)
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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 Affiliation: The Scripps Research Institute, TSRI Assay Provide...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q29Z939R
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%