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PubChem AID 588340

Compile Data Set for Download or QSAR

Found 235 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
Toll-like receptor 9


(Homo sapiens (Human))		BDBM81263
PNG
(Brilliant green | MLS001359824 | SMR001224398 | [4...)
Show SMILES CCN(CC)c1ccc(cc1)[C+](c1ccccc1)c1ccc(cc1)N(CC)CC
Show InChI InChI=1S/C27H33N2/c1-5-28(6-2)25-18-14-23(15-19-25)27(22-12-10-9-11-13-22)24-16-20-26(21-17-24)29(7-3)8-4/h9-21H,5-8H2,1-4H3/q+1
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n/an/a 1.51E+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) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2KS6Q2P
More data for this
Ligand-Target Pair
Toll-like receptor 9


(Homo sapiens (Human))		BDBM50208827
PNG
(2,3-bis(2-hydroxyethylthio)naphthalene-1,4-dione |...)
Show SMILES OCCSC1=C(SCCO)C(=O)c2ccccc2C1=O |c:4|
Show InChI InChI=1S/C14H14O4S2/c15-5-7-19-13-11(17)9-3-1-2-4-10(9)12(18)14(13)20-8-6-16/h1-4,15-16H,5-8H2
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n/an/a 1.87E+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) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2KS6Q2P
More data for this
Ligand-Target Pair
Toll-like receptor 9


(Homo sapiens (Human))		BDBM50605
PNG
(2,3-Dichloro-5,8-dimethoxy-[1,4]naphthoquinone | 2...)
Show SMILES COc1ccc(OC)c2C(=O)C(Cl)=C(Cl)C(=O)c12 |t:12|
Show InChI InChI=1S/C12H8Cl2O4/c1-17-5-3-4-6(18-2)8-7(5)11(15)9(13)10(14)12(8)16/h3-4H,1-2H3
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n/an/a 2.62E+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) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2KS6Q2P
More data for this
Ligand-Target Pair
Toll-like receptor 9


(Homo sapiens (Human))		BDBM80746
PNG
(2-chloranyl-3-phenoxy-naphthalene-1,4-dione | 2-ch...)
Show SMILES ClC1=C(Oc2ccccc2)C(=O)c2ccccc2C1=O |c:1|
Show InChI InChI=1S/C16H9ClO3/c17-13-14(18)11-8-4-5-9-12(11)15(19)16(13)20-10-6-2-1-3-7-10/h1-9H
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n/an/a 2.63E+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) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2KS6Q2P
More data for this
Ligand-Target Pair
Toll-like receptor 9


(Homo sapiens (Human))		BDBM83283
PNG
(MLS002920361 | N-(3-chloro-1,4-diketo-2-naphthyl)-...)
Show SMILES COc1ccccc1N(C(C)=O)C1=C(Cl)C(=O)c2ccccc2C1=O |c:13|
Show InChI InChI=1S/C19H14ClNO4/c1-11(22)21(14-9-5-6-10-15(14)25-2)17-16(20)18(23)12-7-3-4-8-13(12)19(17)24/h3-10H,1-2H3
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n/an/a 2.78E+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) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2KS6Q2P
More data for this
Ligand-Target Pair
Toll-like receptor 9


(Homo sapiens (Human))		BDBM54818
PNG
((7-chloro-4-nitro-benzofurazan-5-yl)-methyl-amine ...)
Show SMILES CNc1cc(Cl)c2nonc2c1[N+]([O-])=O
Show InChI InChI=1S/C7H5ClN4O3/c1-9-4-2-3(8)5-6(11-15-10-5)7(4)12(13)14/h2,9H,1H3
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n/an/a 2.95E+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) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2KS6Q2P
More data for this
Ligand-Target Pair
Toll-like receptor 9


(Homo sapiens (Human))		BDBM83235
PNG
(MLS001006760 | N-[1-(1-benzofuran-2-yl)ethylidenea...)
Show SMILES CC(N=Nc1ccc(cc1)[N+]([O-])=O)c1cc2ccccc2o1 |w:3.3|
Show InChI InChI=1S/C16H13N3O3/c1-11(16-10-12-4-2-3-5-15(12)22-16)17-18-13-6-8-14(9-7-13)19(20)21/h2-11H,1H3
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n/an/a 3.01E+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) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2KS6Q2P
More data for this
Ligand-Target Pair
Toll-like receptor 9


(Homo sapiens (Human))		BDBM50071058
PNG
((2R,4aS,6aS,12bR,14aS,14bR)-10-Hydroxy-2,4a,6a,9,1...)
Show SMILES C[C@]12CC[C@](C)(C[C@H]1[C@]1(C)CC[C@]3(C)C(=CC=c4c3cc(O)c(O)c4=C)[C@@]1(C)CC2)C(O)=O |r,c:15,17|
Show InChI InChI=1S/C29H38O4/c1-17-18-7-8-21-27(4,19(18)15-20(30)23(17)31)12-14-29(6)22-16-26(3,24(32)33)10-9-25(22,2)11-13-28(21,29)5/h7-8,15,22,30-31H,1,9-14,16H2,2-6H3,(H,32,33)/t22-,25-,26-,27+,28-,29+/m1/s1
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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) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2KS6Q2P
More data for this
Ligand-Target Pair
Toll-like receptor 9


(Homo sapiens (Human))		BDBM83217
PNG
(4-[4-(6,8-dibromo-2-quinolinyl)phenyl]morpholine |...)
Show SMILES Brc1cc(Br)c2nc(ccc2c1)-c1ccc(cc1)N1CCOCC1
Show InChI InChI=1S/C19H16Br2N2O/c20-15-11-14-3-6-18(22-19(14)17(21)12-15)13-1-4-16(5-2-13)23-7-9-24-10-8-23/h1-6,11-12H,7-10H2
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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) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2KS6Q2P
More data for this
Ligand-Target Pair
Toll-like receptor 9


(Homo sapiens (Human))		BDBM83272
PNG
(2,4,7-tribromo-1-cyclohepta-2,4,6-trienone | 2,4,7...)
Show SMILES Brc1ccc(Br)c(=O)c(Br)c1
Show InChI InChI=1S/C7H3Br3O/c8-4-1-2-5(9)7(11)6(10)3-4/h1-3H
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n/an/a 3.12E+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) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2KS6Q2P
More data for this
Ligand-Target Pair
Toll-like receptor 9


(Homo sapiens (Human))		BDBM29681
PNG
(2-[(1,2,3,4-tetrafluoro-9-acridinyl)amino]ethanol ...)
Show SMILES OCCNc1c2ccccc2nc2c(F)c(F)c(F)c(F)c12
Show InChI InChI=1S/C15H10F4N2O/c16-10-9-14(20-5-6-22)7-3-1-2-4-8(7)21-15(9)13(19)12(18)11(10)17/h1-4,22H,5-6H2,(H,20,21)
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n/an/a 3.12E+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) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2KS6Q2P
More data for this
Ligand-Target Pair
Toll-like receptor 9


(Homo sapiens (Human))		BDBM83267
PNG
(6-(4-benzylpiperidin-1-yl)-9,10,10-trioxo-N-[[3-(t...)
Show SMILES FC(F)(F)c1cccc(CNC(=O)c2cccc3c2C(=O)c2ccc(cc2S3(=O)=O)N2CCC(Cc3ccccc3)CC2)c1
Show InChI InChI=1S/C34H29F3N2O4S/c35-34(36,37)25-9-4-8-24(19-25)21-38-33(41)28-10-5-11-29-31(28)32(40)27-13-12-26(20-30(27)44(29,42)43)39-16-14-23(15-17-39)18-22-6-2-1-3-7-22/h1-13,19-20,23H,14-18,21H2,(H,38,41)
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n/an/a 3.21E+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) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2KS6Q2P
More data for this
Ligand-Target Pair
Toll-like receptor 9


(Homo sapiens (Human))		BDBM67266
PNG
(4-chloranyl-1-ethyl-3-nitro-quinolin-2-one | 4-chl...)
Show SMILES CCn1c2ccccc2c(Cl)c([N+]([O-])=O)c1=O
Show InChI InChI=1S/C11H9ClN2O3/c1-2-13-8-6-4-3-5-7(8)9(12)10(11(13)15)14(16)17/h3-6H,2H2,1H3
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n/an/a 3.22E+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) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2KS6Q2P
More data for this
Ligand-Target Pair
Toll-like receptor 9


(Homo sapiens (Human))		BDBM83227
PNG
((3E)-3-(2-thenylidene)-1,2-dihydrocyclopenta[b]qui...)
Show SMILES CCCCNC(=O)COC(=O)c1c2CC\C(=C/c3cccs3)c2nc2ccccc12
Show InChI InChI=1S/C24H24N2O3S/c1-2-3-12-25-21(27)15-29-24(28)22-18-8-4-5-9-20(18)26-23-16(10-11-19(22)23)14-17-7-6-13-30-17/h4-9,13-14H,2-3,10-12,15H2,1H3,(H,25,27)/b16-14+
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n/an/a 3.28E+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) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2KS6Q2P
More data for this
Ligand-Target Pair
Toll-like receptor 9


(Homo sapiens (Human))		BDBM31372
PNG
(3-(2-furanyl)-5-(4-nitrophenyl)-2-phenyl-3,4-dihyd...)
Show SMILES [O-][N+](=O)c1ccc(cc1)C1=NN(C(C1)c1ccco1)c1ccccc1 |t:10|
Show InChI InChI=1S/C19H15N3O3/c23-22(24)16-10-8-14(9-11-16)17-13-18(19-7-4-12-25-19)21(20-17)15-5-2-1-3-6-15/h1-12,18H,13H2
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n/an/a 3.34E+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) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2KS6Q2P
More data for this
Ligand-Target Pair
Toll-like receptor 9


(Homo sapiens (Human))		BDBM68118
PNG
(4-chloranyl-3-(piperidin-1-ylmethyl)chromen-2-one ...)
Show SMILES Clc1c(CN2CCCCC2)c(=O)oc2ccccc12
Show InChI InChI=1S/C15H16ClNO2/c16-14-11-6-2-3-7-13(11)19-15(18)12(14)10-17-8-4-1-5-9-17/h2-3,6-7H,1,4-5,8-10H2
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n/an/a 3.37E+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) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2KS6Q2P
More data for this
Ligand-Target Pair
Toll-like receptor 9


(Homo sapiens (Human))		BDBM83263
PNG
(MLS001065937 | N-butyl-2-(4-cyclohexylsulfanylphen...)
Show SMILES CCCCNc1c(nc2cnccn12)-c1ccc(SC2CCCCC2)cc1
Show InChI InChI=1S/C22H28N4S/c1-2-3-13-24-22-21(25-20-16-23-14-15-26(20)22)17-9-11-19(12-10-17)27-18-7-5-4-6-8-18/h9-12,14-16,18,24H,2-8,13H2,1H3
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n/an/a 3.38E+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) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2KS6Q2P
More data for this
Ligand-Target Pair
Toll-like receptor 9


(Homo sapiens (Human))		BDBM79817
PNG
(7-(diethylamino)-3-(1-methyl-2-benzimidazolyl)-1-b...)
Show SMILES CCN(CC)c1ccc2cc(-c3nc4ccccc4n3C)c(=O)oc2c1
Show InChI InChI=1S/C21H21N3O2/c1-4-24(5-2)15-11-10-14-12-16(21(25)26-19(14)13-15)20-22-17-8-6-7-9-18(17)23(20)3/h6-13H,4-5H2,1-3H3
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n/an/a 3.38E+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) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2KS6Q2P
More data for this
Ligand-Target Pair
Toll-like receptor 9


(Homo sapiens (Human))		BDBM83221
PNG
(3-(1-Methyl-1H-benzoimidazol-2-yl)-1-phenyl-1H-pyr...)
Show SMILES Cn1c(nc2ccccc12)-c1c(N)n(-c2ccccc2)c2nc3ccccc3nc12 |(8.02,2.9,;9.56,2.9,;10.46,1.66,;11.91,2.13,;11.92,3.66,;13.07,4.69,;12.75,6.2,;11.28,6.67,;10.14,5.65,;10.46,4.14,;9.98,.2,;10.88,-1.04,;12.42,-1.04,;9.98,-2.28,;10.46,-3.75,;11.96,-4.06,;12.44,-5.53,;11.41,-6.67,;9.91,-6.36,;9.43,-4.89,;8.52,-1.81,;7.19,-2.58,;5.85,-1.81,;4.48,-2.64,;3.08,-1.85,;3.08,-.24,;4.48,.55,;5.85,-.27,;7.19,.5,;8.52,-.27,)|
Show InChI InChI=1S/C24H18N6/c1-29-19-14-8-7-13-18(19)28-23(29)20-21-24(27-17-12-6-5-11-16(17)26-21)30(22(20)25)15-9-3-2-4-10-15/h2-14H,25H2,1H3
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n/an/a 3.46E+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) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2KS6Q2P
More data for this
Ligand-Target Pair
Toll-like receptor 9


(Homo sapiens (Human))		BDBM63144
PNG
(3-amino-6-phenyl-2-thieno[2,3-b]pyridinecarboxylic...)
Show SMILES CC(C)OC(=O)c1sc2nc(ccc2c1N)-c1ccccc1
Show InChI InChI=1S/C17H16N2O2S/c1-10(2)21-17(20)15-14(18)12-8-9-13(19-16(12)22-15)11-6-4-3-5-7-11/h3-10H,18H2,1-2H3
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n/an/a 3.50E+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) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2KS6Q2P
More data for this
Ligand-Target Pair
Toll-like receptor 9


(Homo sapiens (Human))		BDBM33119
PNG
(2-({7-[(1-methyl-1H-imidazol-2-yl)thio]-4-nitro-2,...)
Show SMILES CCC(=O)OCCNc1cc(Sc2nccn2C)c2nonc2c1[N+]([O-])=O
Show InChI InChI=1S/C15H16N6O5S/c1-3-11(22)25-7-5-16-9-8-10(27-15-17-4-6-20(15)2)12-13(19-26-18-12)14(9)21(23)24/h4,6,8,16H,3,5,7H2,1-2H3
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n/an/a 3.51E+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) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2KS6Q2P
More data for this
Ligand-Target Pair
Toll-like receptor 9


(Homo sapiens (Human))		BDBM50600
PNG
(MLS001029919 | N-(3-Chloro-1,4-dioxo-1,4-dihydro-n...)
Show SMILES CC(=O)N(C1CCCCC1)C1=C(Cl)C(=O)c2ccccc2C1=O |c:11|
Show InChI InChI=1S/C18H18ClNO3/c1-11(21)20(12-7-3-2-4-8-12)16-15(19)17(22)13-9-5-6-10-14(13)18(16)23/h5-6,9-10,12H,2-4,7-8H2,1H3
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n/an/a 3.51E+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) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2KS6Q2P
More data for this
Ligand-Target Pair
Toll-like receptor 9


(Homo sapiens (Human))		BDBM33120
PNG
(2-({7-[(1-methyl-1H-imidazol-2-yl)thio]-4-nitro-2,...)
Show SMILES CCCC(=O)OCCNc1cc(Sc2nccn2C)c2nonc2c1[N+]([O-])=O
Show InChI InChI=1S/C16H18N6O5S/c1-3-4-12(23)26-8-6-17-10-9-11(28-16-18-5-7-21(16)2)13-14(20-27-19-13)15(10)22(24)25/h5,7,9,17H,3-4,6,8H2,1-2H3
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n/an/a 3.57E+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) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2KS6Q2P
More data for this
Ligand-Target Pair
Toll-like receptor 9


(Homo sapiens (Human))		BDBM51269
PNG
(2-Butyl-6-butylamino-benzo[de]isoquinoline-1,3-dio...)
Show SMILES CCCCNc1ccc2C(=O)N(CCCC)C(=O)c3cccc1c23
Show InChI InChI=1S/C20H24N2O2/c1-3-5-12-21-17-11-10-16-18-14(17)8-7-9-15(18)19(23)22(20(16)24)13-6-4-2/h7-11,21H,3-6,12-13H2,1-2H3
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n/an/a 3.59E+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) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2KS6Q2P
More data for this
Ligand-Target Pair
Toll-like receptor 9


(Homo sapiens (Human))		BDBM63524
PNG
(4-chloranyl-1-methyl-3-nitro-quinolin-2-one | 4-ch...)
Show SMILES Cn1c2ccccc2c(Cl)c([N+]([O-])=O)c1=O
Show InChI InChI=1S/C10H7ClN2O3/c1-12-7-5-3-2-4-6(7)8(11)9(10(12)14)13(15)16/h2-5H,1H3
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n/an/a 3.66E+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) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2KS6Q2P
More data for this
Ligand-Target Pair
Toll-like receptor 9


(Homo sapiens (Human))		BDBM59054
PNG
(4-[(7-chloranyl-4-nitro-1,3-dihydro-2,1,3-benzoxad...)
Show SMILES [O-]c1ccc(Nc2cc(Cl)c3[nH+]onc3c2[N+]([O-])=O)cc1
Show InChI InChI=1S/C12H7ClN4O4/c13-8-5-9(14-6-1-3-7(18)4-2-6)12(17(19)20)11-10(8)15-21-16-11/h1-5,14,18H
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n/an/a 3.74E+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) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2KS6Q2P
More data for this
Ligand-Target Pair
Toll-like receptor 9


(Homo sapiens (Human))		BDBM53465
PNG
(3-(7-Chloro-4-nitro-benzo[1,2,5]oxadiazol-5-ylamin...)
Show SMILES Oc1cccc(Nc2cc(Cl)c3nonc3c2[N+]([O-])=O)c1
Show InChI InChI=1S/C12H7ClN4O4/c13-8-5-9(14-6-2-1-3-7(18)4-6)12(17(19)20)11-10(8)15-21-16-11/h1-5,14,18H
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n/an/a 3.78E+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) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2KS6Q2P
More data for this
Ligand-Target Pair
Toll-like receptor 9


(Homo sapiens (Human))		BDBM83273
PNG
(2-[2-[(Z)-indol-3-ylidenemethyl]hydrazinyl]-N-(2-m...)
Show SMILES COc1ccccc1NS(=O)(=O)c1cc(ccc1N=[NH+]Cc1c[n-]c2ccccc12)[N+]([O-])=O |w:18.19|
Show InChI InChI=1S/C22H18N5O5S/c1-32-21-9-5-4-8-19(21)26-33(30,31)22-12-16(27(28)29)10-11-20(22)25-24-14-15-13-23-18-7-3-2-6-17(15)18/h2-13,26H,14H2,1H3/q-1/p+1
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n/an/a 3.83E+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) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2KS6Q2P
More data for this
Ligand-Target Pair
Toll-like receptor 9


(Homo sapiens (Human))		BDBM83212
PNG
(1-(2,6-dimethylphenyl)-2,5-dimethyl-1H-pyrrole-3-c...)
Show SMILES Cc1cc(CN=Nc2ccc(cn2)[N+]([O-])=O)c(C)n1-c1c(C)cccc1C |w:5.4,(3.08,-3.83,;4.54,-3.36,;5.02,-1.89,;6.56,-1.89,;7.47,-.65,;6.84,.76,;7.74,2.01,;7.12,3.41,;8.02,4.66,;7.4,6.07,;5.87,6.23,;4.96,4.98,;5.59,3.58,;5.47,7.72,;6.56,8.8,;3.98,8.11,;7.04,-3.36,;8.5,-3.83,;5.79,-4.26,;5.79,-5.8,;4.46,-6.57,;3.12,-5.8,;4.46,-8.11,;5.79,-8.88,;7.12,-8.11,;7.12,-6.57,;8.46,-5.8,)|
Show InChI InChI=1S/C20H21N5O2/c1-13-6-5-7-14(2)20(13)24-15(3)10-17(16(24)4)11-22-23-19-9-8-18(12-21-19)25(26)27/h5-10,12H,11H2,1-4H3
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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) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2KS6Q2P
More data for this
Ligand-Target Pair
Toll-like receptor 9


(Homo sapiens (Human))		BDBM25469
PNG
(2-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]-1-o...)
Show SMILES [O-][N+](=O)c1ccc(Sc2cccc[n+]2[O-])c2nonc12
Show InChI InChI=1S/C11H6N4O4S/c16-14-6-2-1-3-9(14)20-8-5-4-7(15(17)18)10-11(8)13-19-12-10/h1-6H
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n/an/a 3.92E+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) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2KS6Q2P
More data for this
Ligand-Target Pair
Toll-like receptor 9


(Homo sapiens (Human))		BDBM83274
PNG
(1-[(7-nitro-9H-fluoren-2-yl)-(2-oxidanylpropyl)ami...)
Show SMILES CC(O)CN(CC(C)O)c1ccc-2c(Cc3cc(ccc-23)[N+]([O-])=O)c1
Show InChI InChI=1S/C19H22N2O4/c1-12(22)10-20(11-13(2)23)16-3-5-18-14(8-16)7-15-9-17(21(24)25)4-6-19(15)18/h3-6,8-9,12-13,22-23H,7,10-11H2,1-2H3
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n/an/a 3.97E+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) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2KS6Q2P
More data for this
Ligand-Target Pair
Toll-like receptor 9


(Homo sapiens (Human))		BDBM54825
PNG
(MLS000776291 | N-(4-chloranyl-3-ethyl-5-methanoyl-...)
Show SMILES CCn1c(Cl)c(C=O)sc1=NS(=O)(=O)c1ccccc1
Show InChI InChI=1S/C12H11ClN2O3S2/c1-2-15-11(13)10(8-16)19-12(15)14-20(17,18)9-6-4-3-5-7-9/h3-8H,2H2,1H3
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n/an/a 3.98E+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) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2KS6Q2P
More data for this
Ligand-Target Pair
Toll-like receptor 9


(Homo sapiens (Human))		BDBM41590
PNG
(6-methoxy-2-(4-methoxyphenyl)-3-[3-(trifluoromethy...)
Show SMILES COc1ccc(cc1)-c1c(Sc2cccc(c2)C(F)(F)F)c2ccc(OC)cc2s1=O
Show InChI InChI=1S/C23H17F3O3S2/c1-28-16-8-6-14(7-9-16)22-21(19-11-10-17(29-2)13-20(19)31(22)27)30-18-5-3-4-15(12-18)23(24,25)26/h3-13H,1-2H3
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n/an/a 4.06E+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) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2KS6Q2P
More data for this
Ligand-Target Pair
Toll-like receptor 9


(Homo sapiens (Human))		BDBM73825
PNG
(6-amino-2-(3-methylbutyl)-1H-benzo[de]isoquinoline...)
Show SMILES CC(C)CCN1C(=O)c2cccc3c(N)ccc(C1=O)c23
Show InChI InChI=1S/C17H18N2O2/c1-10(2)8-9-19-16(20)12-5-3-4-11-14(18)7-6-13(15(11)12)17(19)21/h3-7,10H,8-9,18H2,1-2H3
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n/an/a 4.09E+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) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2KS6Q2P
More data for this
Ligand-Target Pair
Toll-like receptor 9


(Homo sapiens (Human))		BDBM80757
PNG
(MLS002701980 | N-(3-chloro-1,4-diketo-2-naphthyl)b...)
Show SMILES CCCC(=O)NC1=C(Cl)C(=O)c2ccccc2C1=O |c:6|
Show InChI InChI=1S/C14H12ClNO3/c1-2-5-10(17)16-12-11(15)13(18)8-6-3-4-7-9(8)14(12)19/h3-4,6-7H,2,5H2,1H3,(H,16,17)
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n/an/a 4.12E+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) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2KS6Q2P
More data for this
Ligand-Target Pair
Toll-like receptor 9


(Homo sapiens (Human))		BDBM83244
PNG
(MLS001180408 | N-[(E)-1-[3-(dimethylamino)propylca...)
Show SMILES CN(C)CCCNC(=O)C(\NC(=O)c1ccc(C)cc1)=C/c1ccc(o1)-c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C26H28N4O5/c1-18-5-7-20(8-6-18)25(31)28-23(26(32)27-15-4-16-29(2)3)17-22-13-14-24(35-22)19-9-11-21(12-10-19)30(33)34/h5-14,17H,4,15-16H2,1-3H3,(H,27,32)(H,28,31)/b23-17+
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n/an/a 4.13E+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) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2KS6Q2P
More data for this
Ligand-Target Pair
Toll-like receptor 9


(Homo sapiens (Human))		BDBM83248
PNG
(Acetic acid 3-(6-nitro-1,3-dioxo-1H,3H-benzo[de]is...)
Show SMILES CC(=O)Oc1cccc(c1)N1C(=O)c2cccc3c(ccc(C1=O)c23)[N+]([O-])=O
Show InChI InChI=1S/C20H12N2O6/c1-11(23)28-13-5-2-4-12(10-13)21-19(24)15-7-3-6-14-17(22(26)27)9-8-16(18(14)15)20(21)25/h2-10H,1H3
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n/an/a 4.14E+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) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2KS6Q2P
More data for this
Ligand-Target Pair
Toll-like receptor 9


(Homo sapiens (Human))		BDBM83252
PNG
(3-amino-6-(4-chlorophenyl)-4-phenyl-2-furo[2,3-b]p...)
Show SMILES NNC(=O)c1oc2nc(cc(-c3ccccc3)c2c1N)-c1ccc(Cl)cc1
Show InChI InChI=1S/C20H15ClN4O2/c21-13-8-6-12(7-9-13)15-10-14(11-4-2-1-3-5-11)16-17(22)18(19(26)25-23)27-20(16)24-15/h1-10H,22-23H2,(H,25,26)
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n/an/a 4.14E+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) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2KS6Q2P
More data for this
Ligand-Target Pair
Toll-like receptor 9


(Homo sapiens (Human))		BDBM83265
PNG
(6-(4-benzylpiperidin-1-yl)-N-[(3-fluorophenyl)meth...)
Show SMILES Fc1cccc(CNC(=O)c2cccc3c2C(=O)c2ccc(cc2S3(=O)=O)N2CCC(Cc3ccccc3)CC2)c1
Show InChI InChI=1S/C33H29FN2O4S/c34-25-9-4-8-24(19-25)21-35-33(38)28-10-5-11-29-31(28)32(37)27-13-12-26(20-30(27)41(29,39)40)36-16-14-23(15-17-36)18-22-6-2-1-3-7-22/h1-13,19-20,23H,14-18,21H2,(H,35,38)
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n/an/a 4.18E+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) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2KS6Q2P
More data for this
Ligand-Target Pair
Toll-like receptor 9


(Homo sapiens (Human))		BDBM83253
PNG
(2-phenyl-4H-isoquinoline-1,3-dione | 2-phenyl-4H-i...)
Show SMILES Oc1cc2ccccc2c(=O)n1-c1ccccc1
Show InChI InChI=1S/C15H11NO2/c17-14-10-11-6-4-5-9-13(11)15(18)16(14)12-7-2-1-3-8-12/h1-10,17H
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n/an/a 4.19E+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) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2KS6Q2P
More data for this
Ligand-Target Pair
Toll-like receptor 9


(Homo sapiens (Human))		BDBM33108
PNG
(2-[[7-(1H-benzimidazol-2-ylsulfanyl)-4-nitro-2,1,3...)
Show SMILES CC(=O)OCCNc1cc(Sc2nc3ccccc3[nH]2)c2nonc2c1[N+]([O-])=O
Show InChI InChI=1S/C17H14N6O5S/c1-9(24)27-7-6-18-12-8-13(14-15(22-28-21-14)16(12)23(25)26)29-17-19-10-4-2-3-5-11(10)20-17/h2-5,8,18H,6-7H2,1H3,(H,19,20)
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n/an/a 4.22E+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) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2KS6Q2P
More data for this
Ligand-Target Pair
Toll-like receptor 9


(Homo sapiens (Human))		BDBM50229
PNG
(MLS000574746 | SMR000196176 | [3-amino-6-(4-methox...)
Show SMILES COc1ccc(cc1)C(=O)c1sc2nc(ccc2c1N)-c1ccc(OC)cc1
Show InChI InChI=1S/C22H18N2O3S/c1-26-15-7-3-13(4-8-15)18-12-11-17-19(23)21(28-22(17)24-18)20(25)14-5-9-16(27-2)10-6-14/h3-12H,23H2,1-2H3
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n/an/a 4.25E+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) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2KS6Q2P
More data for this
Ligand-Target Pair
Toll-like receptor 9


(Homo sapiens (Human))		BDBM33098
PNG
(2-[[7-(1,3-benzothiazol-2-ylsulfanyl)-4-nitro-2,1,...)
Show SMILES OCCNc1cc(Sc2nc3ccccc3s2)c2nonc2c1[N+]([O-])=O
Show InChI InChI=1S/C15H11N5O4S2/c21-6-5-16-9-7-11(12-13(19-24-18-12)14(9)20(22)23)26-15-17-8-3-1-2-4-10(8)25-15/h1-4,7,16,21H,5-6H2
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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) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2KS6Q2P
More data for this
Ligand-Target Pair
Toll-like receptor 9


(Homo sapiens (Human))		BDBM54814
PNG
(4-[(7-chloranyl-4-nitro-2,1,3-benzoxadiazol-5-yl)a...)
Show SMILES Cc1c(Nc2cc(Cl)c3nonc3c2[N+]([O-])=O)c(=O)n(-c2ccccc2)n1C
Show InChI InChI=1S/C17H13ClN6O4/c1-9-13(17(25)23(22(9)2)10-6-4-3-5-7-10)19-12-8-11(18)14-15(21-28-20-14)16(12)24(26)27/h3-8,19H,1-2H3
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n/an/a 4.31E+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) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2KS6Q2P
More data for this
Ligand-Target Pair
Toll-like receptor 9


(Homo sapiens (Human))		BDBM43465
PNG
((Z)-2,3-bis(chloranyl)-3-[(4-chlorophenyl)methylsu...)
Show SMILES COc1ccc(NC(=O)C(Cl)=C(Cl)S(=O)Cc2ccc(Cl)cc2)cn1 |w:11.11|
Show InChI InChI=1S/C16H13Cl3N2O3S/c1-24-13-7-6-12(8-20-13)21-16(22)14(18)15(19)25(23)9-10-2-4-11(17)5-3-10/h2-8H,9H2,1H3,(H,21,22)
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n/an/a 4.47E+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) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2KS6Q2P
More data for this
Ligand-Target Pair
Toll-like receptor 9


(Homo sapiens (Human))		BDBM83268
PNG
(2-[4-(dimethylamino)phenyl]-5-methoxy-1-benzothiop...)
Show SMILES COC(=O)c1c(sc2ccc(OC)cc12)-c1ccc(cc1)N(C)C
Show InChI InChI=1S/C19H19NO3S/c1-20(2)13-7-5-12(6-8-13)18-17(19(21)23-4)15-11-14(22-3)9-10-16(15)24-18/h5-11H,1-4H3
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n/an/a 4.52E+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) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2KS6Q2P
More data for this
Ligand-Target Pair
Toll-like receptor 9


(Homo sapiens (Human))		BDBM58506
PNG
(5-(2,6-dichlorophenyl)-N-(4-ethylphenyl)-4-phenyl-...)
Show SMILES CCc1ccc(Nc2n[n+](c(s2)-c2c(Cl)cccc2Cl)-c2ccccc2)cc1 |(10.62,16.06,;9.72,14.82,;10.35,13.41,;11.88,13.25,;12.5,11.84,;11.6,10.6,;12.22,9.19,;11.32,7.94,;9.78,7.94,;9.3,6.48,;10.55,5.57,;11.79,6.48,;10.55,4.03,;9.22,3.26,;7.68,3.26,;9.22,1.72,;10.55,.95,;11.88,1.72,;11.88,3.26,;13.22,4.03,;7.8,6.8,;6.77,5.66,;5.26,5.98,;4.78,7.44,;5.81,8.59,;7.32,8.27,;10.07,10.76,;9.44,12.17,)|
Show InChI InChI=1S/C22H18Cl2N3S/c1-2-15-11-13-16(14-12-15)25-22-26-27(17-7-4-3-5-8-17)21(28-22)20-18(23)9-6-10-19(20)24/h3-14H,2H2,1H3,(H,25,26)/q+1
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n/an/a 4.60E+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) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2KS6Q2P
More data for this
Ligand-Target Pair
Toll-like receptor 9


(Homo sapiens (Human))		BDBM54829
PNG
(2-(7-Chloro-4-nitro-benzo[1,2,5]oxadiazol-5-ylamin...)
Show SMILES [O-]c1ccccc1Nc1cc(Cl)c2[nH+]onc2c1[N+]([O-])=O
Show InChI InChI=1S/C12H7ClN4O4/c13-6-5-8(14-7-3-1-2-4-9(7)18)12(17(19)20)11-10(6)15-21-16-11/h1-5,14,18H
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n/an/a 4.62E+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) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2KS6Q2P
More data for this
Ligand-Target Pair
Toll-like receptor 9


(Homo sapiens (Human))		BDBM33081
PNG
(2-[[7-(1,3-benzothiazol-2-ylsulfanyl)-4-nitro-2,1,...)
Show SMILES CN(CCO)c1cc(Sc2nc3ccccc3s2)c2nonc2c1[N+]([O-])=O
Show InChI InChI=1S/C16H13N5O4S2/c1-20(6-7-22)10-8-12(13-14(19-25-18-13)15(10)21(23)24)27-16-17-9-4-2-3-5-11(9)26-16/h2-5,8,22H,6-7H2,1H3
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n/an/a 4.63E+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) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2KS6Q2P
More data for this
Ligand-Target Pair
Toll-like receptor 9


(Homo sapiens (Human))		BDBM68048
PNG
((7-chloro-4-nitro-benzofurazan-5-yl)amine | 7-Chlo...)
Show SMILES Nc1cc(Cl)c2nonc2c1[N+]([O-])=O
Show InChI InChI=1S/C6H3ClN4O3/c7-2-1-3(8)6(11(12)13)5-4(2)9-14-10-5/h1H,8H2
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n/an/a 4.73E+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) Affiliation: The Scripps Research Institute, TSRI Assa...

PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2KS6Q2P
More data for this
Ligand-Target Pair
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* indicates data uncertainty>20%