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PubMed code 21419626

Compile data set for download or QSAR
Found 24 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
Adenosine receptor A1


(Homo sapiens (human))
BDBM50340226
PNG
(4-amino-1-((6-methylpyridin-3-yl)methyl)-6-(oxazol...)
Show SMILES Cc1ccc(Cn2c3cc(nc(N)c3[nH]c2=O)-c2ncco2)cn1
Show InChI InChI=1S/C16H14N6O2/c1-9-2-3-10(7-19-9)8-22-12-6-11(15-18-4-5-24-15)20-14(17)13(12)21-16(22)23/h2-7H,8H2,1H3,(H2,17,20)(H,21,23)
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n/an/a 970n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of Adenosine receptor A1


Bioorg Med Chem Lett 21: 2389-93 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.092
BindingDB Entry DOI: 10.7270/Q2W66M2C
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50340223
PNG
(4-amino-6-(4-methyloxazol-2-yl)-1-((6-methylpyridi...)
Show SMILES Cc1coc(n1)-c1cc2n(Cc3ccc(C)nc3)c(=O)[nH]c2c(N)n1
Show InChI InChI=1S/C17H16N6O2/c1-9-3-4-11(6-19-9)7-23-13-5-12(16-20-10(2)8-25-16)21-15(18)14(13)22-17(23)24/h3-6,8H,7H2,1-2H3,(H2,18,21)(H,22,24)
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n/an/a 1.60E+3n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of Adenosine receptor A1


Bioorg Med Chem Lett 21: 2389-93 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.092
BindingDB Entry DOI: 10.7270/Q2W66M2C
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50340221
PNG
(4-amino-1-((6-methylpyridin-3-yl)methyl)-6-(2H-1,2...)
Show SMILES Cc1ccc(Cn2c3cc(nc(N)c3[nH]c2=O)-n2nccn2)cn1
Show InChI InChI=1S/C15H14N8O/c1-9-2-3-10(7-17-9)8-22-11-6-12(23-18-4-5-19-23)20-14(16)13(11)21-15(22)24/h2-7H,8H2,1H3,(H2,16,20)(H,21,24)
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n/an/a 1.90E+3n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of Adenosine receptor A1


Bioorg Med Chem Lett 21: 2389-93 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.092
BindingDB Entry DOI: 10.7270/Q2W66M2C
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (human))
BDBM50340230
PNG
(4-amino-1-((6-methylpyridin-3-yl)methyl)-6-(1H-pyr...)
Show SMILES Cc1ccc(Cn2c3cc(nc(N)c3[nH]c2=O)-n2cccn2)cn1
Show InChI InChI=1S/C16H15N7O/c1-10-3-4-11(8-18-10)9-22-12-7-13(23-6-2-5-19-23)20-15(17)14(12)21-16(22)24/h2-8H,9H2,1H3,(H2,17,20)(H,21,24)
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n/an/a 2.80E+3n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of Adenosine receptor A1


Bioorg Med Chem Lett 21: 2389-93 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.092
BindingDB Entry DOI: 10.7270/Q2W66M2C
More data for this
Ligand-Target Pair
Toll-like receptor 7


(Homo sapiens (Human))
BDBM50340237
PNG
(4-amino-6-((1-methylpiperidin-4-yl)methoxy)-1-((6-...)
Show SMILES CN1CCC(COc2cc3n(Cc4ccc(C)nc4)c(=O)[nH]c3c(N)n2)CC1
Show InChI InChI=1S/C20H26N6O2/c1-13-3-4-15(10-22-13)11-26-16-9-17(23-19(21)18(16)24-20(26)27)28-12-14-5-7-25(2)8-6-14/h3-4,9-10,14H,5-8,11-12H2,1-2H3,(H2,21,23)(H,24,27)
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n/an/an/an/a>4.00E+3n/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Agonist activity at Toll-like receptor 7


Bioorg Med Chem Lett 21: 2389-93 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.092
BindingDB Entry DOI: 10.7270/Q2W66M2C
More data for this
Ligand-Target Pair
Toll-like receptor 7


(Homo sapiens (Human))
BDBM50340238
PNG
(4-amino-6-(3-methoxypropoxy)-1-((6-methylpyridin-3...)
Show SMILES COCCCOc1cc2n(Cc3ccc(C)nc3)c(=O)[nH]c2c(N)n1
Show InChI InChI=1S/C17H21N5O3/c1-11-4-5-12(9-19-11)10-22-13-8-14(25-7-3-6-24-2)20-16(18)15(13)21-17(22)23/h4-5,8-9H,3,6-7,10H2,1-2H3,(H2,18,20)(H,21,23)
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n/an/an/an/a>4.00E+3n/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Agonist activity at Toll-like receptor 7


Bioorg Med Chem Lett 21: 2389-93 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.092
BindingDB Entry DOI: 10.7270/Q2W66M2C
More data for this
Ligand-Target Pair
Toll-like receptor 7


(Homo sapiens (Human))
BDBM50340220
PNG
(4-amino-1-((6-methylpyridin-3-yl)methyl)-6-(triflu...)
Show SMILES Cc1ccc(Cn2c3cc(nc(N)c3[nH]c2=O)C(F)(F)F)cn1
Show InChI InChI=1S/C14H12F3N5O/c1-7-2-3-8(5-19-7)6-22-9-4-10(14(15,16)17)20-12(18)11(9)21-13(22)23/h2-5H,6H2,1H3,(H2,18,20)(H,21,23)
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n/an/an/an/a 50n/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Agonist activity at Toll-like receptor 7


Bioorg Med Chem Lett 21: 2389-93 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.092
BindingDB Entry DOI: 10.7270/Q2W66M2C
More data for this
Ligand-Target Pair
Toll-like receptor 7


(Homo sapiens (Human))
BDBM50340223
PNG
(4-amino-6-(4-methyloxazol-2-yl)-1-((6-methylpyridi...)
Show SMILES Cc1coc(n1)-c1cc2n(Cc3ccc(C)nc3)c(=O)[nH]c2c(N)n1
Show InChI InChI=1S/C17H16N6O2/c1-9-3-4-11(6-19-9)7-23-13-5-12(16-20-10(2)8-25-16)21-15(18)14(13)22-17(23)24/h3-6,8H,7H2,1-2H3,(H2,18,21)(H,22,24)
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n/an/an/an/a 87n/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Agonist activity at Toll-like receptor 7


Bioorg Med Chem Lett 21: 2389-93 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.092
BindingDB Entry DOI: 10.7270/Q2W66M2C
More data for this
Ligand-Target Pair
Toll-like receptor 7


(Homo sapiens (Human))
BDBM50340225
PNG
(4-amino-1-((6-methylpyridin-3-yl)methyl)-6-((tetra...)
Show SMILES Cc1ccc(Cn2c3cc(OCC4CCOCC4)nc(N)c3[nH]c2=O)cn1
Show InChI InChI=1S/C19H23N5O3/c1-12-2-3-14(9-21-12)10-24-15-8-16(22-18(20)17(15)23-19(24)25)27-11-13-4-6-26-7-5-13/h2-3,8-9,13H,4-7,10-11H2,1H3,(H2,20,22)(H,23,25)
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n/an/an/an/a 99n/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Agonist activity at Toll-like receptor 7


Bioorg Med Chem Lett 21: 2389-93 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.092
BindingDB Entry DOI: 10.7270/Q2W66M2C
More data for this
Ligand-Target Pair
Toll-like receptor 7


(Homo sapiens (Human))
BDBM50340228
PNG
(4-amino-1-((6-methylpyridazin-3-yl)methyl)-6-(trif...)
Show SMILES Cc1ccc(Cn2c3cc(nc(N)c3[nH]c2=O)C(F)(F)F)nn1
Show InChI InChI=1S/C13H11F3N6O/c1-6-2-3-7(21-20-6)5-22-8-4-9(13(14,15)16)18-11(17)10(8)19-12(22)23/h2-4H,5H2,1H3,(H2,17,18)(H,19,23)
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n/an/an/an/a 411n/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Agonist activity at Toll-like receptor 7


Bioorg Med Chem Lett 21: 2389-93 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.092
BindingDB Entry DOI: 10.7270/Q2W66M2C
More data for this
Ligand-Target Pair
Toll-like receptor 7


(Homo sapiens (Human))
BDBM50340233
PNG
(4-amino-1-((2-methyloxazol-4-yl)methyl)-6-(trifluo...)
Show SMILES Cc1nc(Cn2c3cc(nc(N)c3[nH]c2=O)C(F)(F)F)co1
Show InChI InChI=1S/C12H10F3N5O2/c1-5-17-6(4-22-5)3-20-7-2-8(12(13,14)15)18-10(16)9(7)19-11(20)21/h2,4H,3H2,1H3,(H2,16,18)(H,19,21)
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n/an/an/an/a 193n/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Agonist activity at Toll-like receptor 7


Bioorg Med Chem Lett 21: 2389-93 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.092
BindingDB Entry DOI: 10.7270/Q2W66M2C
More data for this
Ligand-Target Pair
Toll-like receptor 7


(Homo sapiens (Human))
BDBM50340222
PNG
(4-amino-1-((2-methylthiazol-4-yl)methyl)-6-(triflu...)
Show SMILES Cc1nc(Cn2c3cc(nc(N)c3[nH]c2=O)C(F)(F)F)cs1
Show InChI InChI=1S/C12H10F3N5OS/c1-5-17-6(4-22-5)3-20-7-2-8(12(13,14)15)18-10(16)9(7)19-11(20)21/h2,4H,3H2,1H3,(H2,16,18)(H,19,21)
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n/an/an/an/a 79n/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Agonist activity at Toll-like receptor 7


Bioorg Med Chem Lett 21: 2389-93 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.092
BindingDB Entry DOI: 10.7270/Q2W66M2C
More data for this
Ligand-Target Pair
Toll-like receptor 7


(Homo sapiens (Human))
BDBM50340224
PNG
(4-amino-1-((5-methylpyridin-2-yl)methyl)-6-(triflu...)
Show SMILES Cc1ccc(Cn2c3cc(nc(N)c3[nH]c2=O)C(F)(F)F)nc1
Show InChI InChI=1S/C14H12F3N5O/c1-7-2-3-8(19-5-7)6-22-9-4-10(14(15,16)17)20-12(18)11(9)21-13(22)23/h2-5H,6H2,1H3,(H2,18,20)(H,21,23)
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n/an/an/an/a 95n/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Agonist activity at Toll-like receptor 7


Bioorg Med Chem Lett 21: 2389-93 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.092
BindingDB Entry DOI: 10.7270/Q2W66M2C
More data for this
Ligand-Target Pair
Toll-like receptor 7


(Homo sapiens (Human))
BDBM50340221
PNG
(4-amino-1-((6-methylpyridin-3-yl)methyl)-6-(2H-1,2...)
Show SMILES Cc1ccc(Cn2c3cc(nc(N)c3[nH]c2=O)-n2nccn2)cn1
Show InChI InChI=1S/C15H14N8O/c1-9-2-3-10(7-17-9)8-22-11-6-12(23-18-4-5-19-23)20-14(16)13(11)21-15(22)24/h2-7H,8H2,1H3,(H2,16,20)(H,21,24)
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n/an/an/an/a 51n/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Agonist activity at Toll-like receptor 7


Bioorg Med Chem Lett 21: 2389-93 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.092
BindingDB Entry DOI: 10.7270/Q2W66M2C
More data for this
Ligand-Target Pair
Toll-like receptor 7


(Homo sapiens (Human))
BDBM50340226
PNG
(4-amino-1-((6-methylpyridin-3-yl)methyl)-6-(oxazol...)
Show SMILES Cc1ccc(Cn2c3cc(nc(N)c3[nH]c2=O)-c2ncco2)cn1
Show InChI InChI=1S/C16H14N6O2/c1-9-2-3-10(7-19-9)8-22-12-6-11(15-18-4-5-24-15)20-14(17)13(12)21-16(22)23/h2-7H,8H2,1H3,(H2,17,20)(H,21,23)
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n/an/an/an/a 102n/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Agonist activity at Toll-like receptor 7


Bioorg Med Chem Lett 21: 2389-93 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.092
BindingDB Entry DOI: 10.7270/Q2W66M2C
More data for this
Ligand-Target Pair
Toll-like receptor 7


(Homo sapiens (Human))
BDBM50340229
PNG
(4-amino-1-((6-methylpyridin-3-yl)methyl)-6-((tetra...)
Show SMILES Cc1ccc(Cn2c3cc(OCC4CCOC4)nc(N)c3[nH]c2=O)cn1
Show InChI InChI=1S/C18H21N5O3/c1-11-2-3-12(7-20-11)8-23-14-6-15(26-10-13-4-5-25-9-13)21-17(19)16(14)22-18(23)24/h2-3,6-7,13H,4-5,8-10H2,1H3,(H2,19,21)(H,22,24)
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n/an/an/an/a 474n/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Agonist activity at Toll-like receptor 7


Bioorg Med Chem Lett 21: 2389-93 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.092
BindingDB Entry DOI: 10.7270/Q2W66M2C
More data for this
Ligand-Target Pair
Toll-like receptor 7


(Homo sapiens (Human))
BDBM50340235
PNG
(4-amino-1-((6-methylpyridin-2-yl)methyl)-6-(triflu...)
Show SMILES Cc1cccc(Cn2c3cc(nc(N)c3[nH]c2=O)C(F)(F)F)n1
Show InChI InChI=1S/C14H12F3N5O/c1-7-3-2-4-8(19-7)6-22-9-5-10(14(15,16)17)20-12(18)11(9)21-13(22)23/h2-5H,6H2,1H3,(H2,18,20)(H,21,23)
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n/an/an/an/a 328n/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Agonist activity at Toll-like receptor 7


Bioorg Med Chem Lett 21: 2389-93 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.092
BindingDB Entry DOI: 10.7270/Q2W66M2C
More data for this
Ligand-Target Pair
Toll-like receptor 7


(Homo sapiens (Human))
BDBM50340232
PNG
(4-amino-1-((tetrahydro-2H-pyran-3-yl)methyl)-6-(tr...)
Show SMILES Nc1nc(cc2n(CC3CCCOC3)c(=O)[nH]c12)C(F)(F)F
Show InChI InChI=1S/C13H15F3N4O2/c14-13(15,16)9-4-8-10(11(17)18-9)19-12(21)20(8)5-7-2-1-3-22-6-7/h4,7H,1-3,5-6H2,(H2,17,18)(H,19,21)
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n/an/an/an/a 1.44E+3n/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Agonist activity at Toll-like receptor 7


Bioorg Med Chem Lett 21: 2389-93 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.092
BindingDB Entry DOI: 10.7270/Q2W66M2C
More data for this
Ligand-Target Pair
Toll-like receptor 7


(Homo sapiens (Human))
BDBM50340234
PNG
(4-amino-1-benzyl-6-(trifluoromethyl)-1H-imidazo[4,...)
Show SMILES Nc1nc(cc2n(Cc3ccccc3)c(=O)[nH]c12)C(F)(F)F
Show InChI InChI=1S/C14H11F3N4O/c15-14(16,17)10-6-9-11(12(18)19-10)20-13(22)21(9)7-8-4-2-1-3-5-8/h1-6H,7H2,(H2,18,19)(H,20,22)
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n/an/an/an/a 269n/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Agonist activity at Toll-like receptor 7


Bioorg Med Chem Lett 21: 2389-93 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.092
BindingDB Entry DOI: 10.7270/Q2W66M2C
More data for this
Ligand-Target Pair
Toll-like receptor 7


(Homo sapiens (Human))
BDBM50340236
PNG
(4-amino-1-((5-methylpyrazin-2-yl)methyl)-6-(triflu...)
Show SMILES Cc1cnc(Cn2c3cc(nc(N)c3[nH]c2=O)C(F)(F)F)cn1
Show InChI InChI=1S/C13H11F3N6O/c1-6-3-19-7(4-18-6)5-22-8-2-9(13(14,15)16)20-11(17)10(8)21-12(22)23/h2-4H,5H2,1H3,(H2,17,20)(H,21,23)
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n/an/an/an/a 352n/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Agonist activity at Toll-like receptor 7


Bioorg Med Chem Lett 21: 2389-93 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.092
BindingDB Entry DOI: 10.7270/Q2W66M2C
More data for this
Ligand-Target Pair
Toll-like receptor 7


(Homo sapiens (Human))
BDBM50340231
PNG
(4-amino-1-(3-methoxypropyl)-6-(trifluoromethyl)-1H...)
Show SMILES COCCCn1c2cc(nc(N)c2[nH]c1=O)C(F)(F)F
Show InChI InChI=1S/C11H13F3N4O2/c1-20-4-2-3-18-6-5-7(11(12,13)14)16-9(15)8(6)17-10(18)19/h5H,2-4H2,1H3,(H2,15,16)(H,17,19)
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n/an/an/an/a 833n/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Agonist activity at Toll-like receptor 7


Bioorg Med Chem Lett 21: 2389-93 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.092
BindingDB Entry DOI: 10.7270/Q2W66M2C
More data for this
Ligand-Target Pair
Toll-like receptor 7


(Homo sapiens (Human))
BDBM50340230
PNG
(4-amino-1-((6-methylpyridin-3-yl)methyl)-6-(1H-pyr...)
Show SMILES Cc1ccc(Cn2c3cc(nc(N)c3[nH]c2=O)-n2cccn2)cn1
Show InChI InChI=1S/C16H15N7O/c1-10-3-4-11(8-18-10)9-22-12-7-13(23-6-2-5-19-23)20-15(17)14(12)21-16(22)24/h2-8H,9H2,1H3,(H2,17,20)(H,21,24)
UniProtKB/SwissProt

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PubMed
n/an/an/an/a 633n/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Agonist activity at Toll-like receptor 7


Bioorg Med Chem Lett 21: 2389-93 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.092
BindingDB Entry DOI: 10.7270/Q2W66M2C
More data for this
Ligand-Target Pair
Toll-like receptor 7


(Homo sapiens (Human))
BDBM50340239
PNG
(4-amino-1-((2-methylpyrimidin-5-yl)methyl)-6-(trif...)
Show SMILES Cc1ncc(Cn2c3cc(nc(N)c3[nH]c2=O)C(F)(F)F)cn1
Show InChI InChI=1S/C13H11F3N6O/c1-6-18-3-7(4-19-6)5-22-8-2-9(13(14,15)16)20-11(17)10(8)21-12(22)23/h2-4H,5H2,1H3,(H2,17,20)(H,21,23)
UniProtKB/SwissProt

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CHEMBL
PC cid
PC sid
UniChem

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PubMed
n/an/an/an/a 366n/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Agonist activity at Toll-like receptor 7


Bioorg Med Chem Lett 21: 2389-93 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.092
BindingDB Entry DOI: 10.7270/Q2W66M2C
More data for this
Ligand-Target Pair
Toll-like receptor 7


(Homo sapiens (Human))
BDBM50340227
PNG
(4-amino-1-((5-methylisoxazol-3-yl)methyl)-6-(trifl...)
Show SMILES Cc1cc(Cn2c3cc(nc(N)c3[nH]c2=O)C(F)(F)F)no1
Show InChI InChI=1S/C12H10F3N5O2/c1-5-2-6(19-22-5)4-20-7-3-8(12(13,14)15)17-10(16)9(7)18-11(20)21/h2-3H,4H2,1H3,(H2,16,17)(H,18,21)
UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 103n/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Agonist activity at Toll-like receptor 7


Bioorg Med Chem Lett 21: 2389-93 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.092
BindingDB Entry DOI: 10.7270/Q2W66M2C
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%