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PubMed code 18809334

Compile data set for download or QSAR
Found 21 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 A3


(Homo sapiens (Human))
BDBM50275734
PNG
(CHEMBL108801 | ethyl 4-ethyl-5-(ethylthiocarbonyl)...)
Show SMILES CCOC(=O)C1=C(N=C(C)\C(C1CC)=C(\O)SCC)c1ccccc1 |t:5,7|
Show InChI InChI=1S/C20H25NO3S/c1-5-15-16(20(23)25-7-3)13(4)21-18(14-11-9-8-10-12-14)17(15)19(22)24-6-2/h8-12,15-16H,5-7H2,1-4H3
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PubMed
2.01E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Binding affinity to human adenosine A3 receptor


Bioorg Med Chem 16: 9349-58 (2008)


Article DOI: 10.1016/j.bmc.2008.08.048
BindingDB Entry DOI: 10.7270/Q2FJ2GMS
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50275838
PNG
(CHEMBL111239 | ethyl 4-ethyl-5-(ethylthiocarbonyl)...)
Show SMILES CCCC1=NC(=C(C(CC)\C1=C(/O)SCC)C(=O)OCC)c1ccccc1 |c:5,t:3|
Show InChI InChI=1S/C22H29NO3S/c1-5-12-17-18(22(25)27-8-4)16(6-2)19(21(24)26-7-3)20(23-17)15-13-10-9-11-14-15/h9-11,13-14,16,18H,5-8,12H2,1-4H3
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2.09E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Binding affinity to human adenosine A3 receptor


Bioorg Med Chem 16: 9349-58 (2008)


Article DOI: 10.1016/j.bmc.2008.08.048
BindingDB Entry DOI: 10.7270/Q2FJ2GMS
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50275836
PNG
(3-ethylthio-5-ethyl-2-methyl-4-propyl-6-(3-chlorop...)
Show SMILES CCCC1\C(=C(/O)SCC)C(C)=NC(=C1C(=O)OCC)c1ccccc1 |c:11,13|
Show InChI InChI=1S/C21H27NO3S/c1-5-11-16-17(21(24)26-7-3)14(4)22-19(15-12-9-8-10-13-15)18(16)20(23)25-6-2/h8-10,12-13,16-17H,5-7,11H2,1-4H3
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2.17E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Binding affinity to human adenosine A3 receptor


Bioorg Med Chem 16: 9349-58 (2008)


Article DOI: 10.1016/j.bmc.2008.08.048
BindingDB Entry DOI: 10.7270/Q2FJ2GMS
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50025067
PNG
(CHEMBL105764)
Show SMILES CCO\C(O)=C1\C(CC)C(C(=O)OCC)=C(N=C1C)c1ccccc1 |c:14,16|
Show InChI InChI=1S/C20H25NO4/c1-5-15-16(19(22)24-6-2)13(4)21-18(14-11-9-8-10-12-14)17(15)20(23)25-7-3/h8-12,15,22H,5-7H2,1-4H3/b19-16+
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2.27E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Binding affinity to human adenosine A3 receptor


Bioorg Med Chem 16: 9349-58 (2008)


Article DOI: 10.1016/j.bmc.2008.08.048
BindingDB Entry DOI: 10.7270/Q2FJ2GMS
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50275899
PNG
(3,5-diethyl-2-methyl-4-ethyl-6-phenyl-1,4-(+)-dihy...)
Show SMILES CCOC(=O)C1=C(N=C(C)\C(C1CC)=C(\O)SCCOC)c1ccccc1 |t:5,7|
Show InChI InChI=1S/C21H27NO4S/c1-5-16-17(21(24)27-13-12-25-4)14(3)22-19(15-10-8-7-9-11-15)18(16)20(23)26-6-2/h7-11,16-17H,5-6,12-13H2,1-4H3
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4.58E+3n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Binding affinity to human adenosine A3 receptor


Bioorg Med Chem 16: 9349-58 (2008)


Article DOI: 10.1016/j.bmc.2008.08.048
BindingDB Entry DOI: 10.7270/Q2FJ2GMS
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50275837
PNG
(CHEMBL110635 | ethyl 4,6-diethyl-5-(ethylthiocarbo...)
Show SMILES CCOC(=O)C1=C(N=C(CC)\C(C1CC)=C(\O)SCC)c1ccccc1 |t:5,7|
Show InChI InChI=1S/C21H27NO3S/c1-5-15-17(21(24)26-8-4)16(6-2)22-19(14-12-10-9-11-13-14)18(15)20(23)25-7-3/h9-13,15,17H,5-8H2,1-4H3
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1.53E+4n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Binding affinity to human adenosine A3 receptor


Bioorg Med Chem 16: 9349-58 (2008)


Article DOI: 10.1016/j.bmc.2008.08.048
BindingDB Entry DOI: 10.7270/Q2FJ2GMS
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50275730
PNG
(CHEMBL108374 | diethyl 4-(dimethoxymethyl)-2-methy...)
Show SMILES CCO\C(O)=C1\C(C(OC)OC)C(C(=O)OCC)=C(N=C1C)c1ccccc1 |c:17,19|
Show InChI InChI=1S/C21H27NO6/c1-6-27-19(23)15-13(3)22-18(14-11-9-8-10-12-14)17(20(24)28-7-2)16(15)21(25-4)26-5/h8-12,15-16,21H,6-7H2,1-5H3
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1.53E+4n/an/an/an/an/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Binding affinity to human adenosine A3 receptor


Bioorg Med Chem 16: 9349-58 (2008)


Article DOI: 10.1016/j.bmc.2008.08.048
BindingDB Entry DOI: 10.7270/Q2FJ2GMS
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Rattus norvegicus (rat))
BDBM50275731
PNG
(3,5-diethyl-2-methyl-4-ethyl-6-(3-chlorophenyl)-1,...)
Show SMILES CCOC(=O)C1C(CC)C(C(=O)OCC)=C(N=C1C)c1cccc(Cl)c1 |c:14,16|
Show InChI InChI=1S/C20H24ClNO4/c1-5-15-16(19(23)25-6-2)12(4)22-18(17(15)20(24)26-7-3)13-9-8-10-14(21)11-13/h8-11,15-16H,5-7H2,1-4H3
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n/an/an/an/a 1.70E+4n/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Agonist-enhancing activity at TRPV1 receptor in E15 rat primary dorsal root ganglion cells assessed as capsaicin-induced 45Ca2+ influx by microplate ...


Bioorg Med Chem 16: 9349-58 (2008)


Article DOI: 10.1016/j.bmc.2008.08.048
BindingDB Entry DOI: 10.7270/Q2FJ2GMS
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Rattus norvegicus (rat))
BDBM50275733
PNG
(3,5-diethyl-2-methyl-4-ethyl-6-(4-fluorophenyl)-1,...)
Show SMILES CCOC(=O)C1C(CC)C(C(=O)OCC)=C(N=C1C)c1ccc(F)cc1 |c:14,16|
Show InChI InChI=1S/C20H24FNO4/c1-5-15-16(19(23)25-6-2)12(4)22-18(17(15)20(24)26-7-3)13-8-10-14(21)11-9-13/h8-11,15-16H,5-7H2,1-4H3
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n/an/an/an/a 1.57E+4n/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Agonist-enhancing activity at TRPV1 receptor in E15 rat primary dorsal root ganglion cells assessed as capsaicin-induced 45Ca2+ influx by microplate ...


Bioorg Med Chem 16: 9349-58 (2008)


Article DOI: 10.1016/j.bmc.2008.08.048
BindingDB Entry DOI: 10.7270/Q2FJ2GMS
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50275900
PNG
(3-(2-phenylethylthio)-5-ethyl-2-methyl-4-propyl-6-...)
Show SMILES CCCC1C(C(=O)OCC)C(=NC(C)=C1C(=O)SCCc1ccccc1)c1ccccc1 |c:10,13|
Show InChI InChI=1S/C27H31NO3S/c1-4-12-22-23(27(30)32-18-17-20-13-8-6-9-14-20)19(3)28-25(21-15-10-7-11-16-21)24(22)26(29)31-5-2/h6-11,13-16,22,24H,4-5,12,17-18H2,1-3H3
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n/an/an/an/a 2.76E+4n/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Agonist-enhancing activity in epsilon-epitope tagged TRPV1 receptor expressed in mouse NIH3T3 cells assessed as capsaicin-induced 45Ca2+ influx by mi...


Bioorg Med Chem 16: 9349-58 (2008)


Article DOI: 10.1016/j.bmc.2008.08.048
BindingDB Entry DOI: 10.7270/Q2FJ2GMS
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Rattus norvegicus (rat))
BDBM50275836
PNG
(3-ethylthio-5-ethyl-2-methyl-4-propyl-6-(3-chlorop...)
Show SMILES CCCC1\C(=C(/O)SCC)C(C)=NC(=C1C(=O)OCC)c1ccccc1 |c:11,13|
Show InChI InChI=1S/C21H27NO3S/c1-5-11-16-17(21(24)26-7-3)14(4)22-19(15-12-9-8-10-13-15)18(16)20(23)25-6-2/h8-10,12-13,16-17H,5-7,11H2,1-4H3
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n/an/an/an/a 1.70E+4n/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Agonist-enhancing activity at TRPV1 receptor in E15 rat primary dorsal root ganglion cells assessed as capsaicin-induced 45Ca2+ influx by microplate ...


Bioorg Med Chem 16: 9349-58 (2008)


Article DOI: 10.1016/j.bmc.2008.08.048
BindingDB Entry DOI: 10.7270/Q2FJ2GMS
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50275732
PNG
(3,5-diethyl-2-methyl-4-ethyl-6-(3-fluorophenyl)-1,...)
Show SMILES CCOC(=O)C1C(CC)C(C(=O)OCC)=C(N=C1C)c1cccc(F)c1 |c:14,16|
Show InChI InChI=1S/C20H24FNO4/c1-5-15-16(19(23)25-6-2)12(4)22-18(17(15)20(24)26-7-3)13-9-8-10-14(21)11-13/h8-11,15-16H,5-7H2,1-4H3
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n/an/an/an/a 2.67E+4n/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Agonist-enhancing activity in epsilon-epitope tagged TRPV1 receptor expressed in mouse NIH3T3 cells assessed as capsaicin-induced 45Ca2+ influx by mi...


Bioorg Med Chem 16: 9349-58 (2008)


Article DOI: 10.1016/j.bmc.2008.08.048
BindingDB Entry DOI: 10.7270/Q2FJ2GMS
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50275899
PNG
(3,5-diethyl-2-methyl-4-ethyl-6-phenyl-1,4-(+)-dihy...)
Show SMILES CCOC(=O)C1=C(N=C(C)\C(C1CC)=C(\O)SCCOC)c1ccccc1 |t:5,7|
Show InChI InChI=1S/C21H27NO4S/c1-5-16-17(21(24)27-13-12-25-4)14(3)22-19(15-10-8-7-9-11-15)18(16)20(23)26-6-2/h7-11,16-17H,5-6,12-13H2,1-4H3
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n/an/an/an/a 2.13E+4n/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Agonist-enhancing activity in epsilon-epitope tagged TRPV1 receptor expressed in mouse NIH3T3 cells assessed as capsaicin-induced 45Ca2+ influx by mi...


Bioorg Med Chem 16: 9349-58 (2008)


Article DOI: 10.1016/j.bmc.2008.08.048
BindingDB Entry DOI: 10.7270/Q2FJ2GMS
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50275781
PNG
(3-thioethyl-5-ethyl-2-methyl-4-ethyl-6-(4-fluoroph...)
Show SMILES CCOC(=O)C1=C(N=C(C)C(C1CC)C(=O)SCC)c1ccc(F)cc1 |t:5,7|
Show InChI InChI=1S/C20H24FNO3S/c1-5-15-16(20(24)26-7-3)12(4)22-18(17(15)19(23)25-6-2)13-8-10-14(21)11-9-13/h8-11,15-16H,5-7H2,1-4H3
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n/an/an/an/a 2.84E+4n/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Agonist-enhancing activity in epsilon-epitope tagged TRPV1 receptor expressed in mouse NIH3T3 cells assessed as capsaicin-induced 45Ca2+ influx by mi...


Bioorg Med Chem 16: 9349-58 (2008)


Article DOI: 10.1016/j.bmc.2008.08.048
BindingDB Entry DOI: 10.7270/Q2FJ2GMS
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50275953
PNG
(3-(2-phenylethylthio)-5-ethyl-2-methyl-4-ethyl-6-(...)
Show SMILES CCOC(=O)C1=C(N=C(C)C(C1CC)C(=O)SCCc1ccccc1)c1ccc(F)cc1 |t:5,7|
Show InChI InChI=1S/C26H28FNO3S/c1-4-21-22(26(30)32-16-15-18-9-7-6-8-10-18)17(3)28-24(23(21)25(29)31-5-2)19-11-13-20(27)14-12-19/h6-14,21-22H,4-5,15-16H2,1-3H3
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n/an/an/an/a 5.16E+4n/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Agonist-enhancing activity in epsilon-epitope tagged TRPV1 receptor expressed in mouse NIH3T3 cells assessed as capsaicin-induced 45Ca2+ influx by mi...


Bioorg Med Chem 16: 9349-58 (2008)


Article DOI: 10.1016/j.bmc.2008.08.048
BindingDB Entry DOI: 10.7270/Q2FJ2GMS
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Rattus norvegicus (rat))
BDBM50275732
PNG
(3,5-diethyl-2-methyl-4-ethyl-6-(3-fluorophenyl)-1,...)
Show SMILES CCOC(=O)C1C(CC)C(C(=O)OCC)=C(N=C1C)c1cccc(F)c1 |c:14,16|
Show InChI InChI=1S/C20H24FNO4/c1-5-15-16(19(23)25-6-2)12(4)22-18(17(15)20(24)26-7-3)13-9-8-10-14(21)11-13/h8-11,15-16H,5-7H2,1-4H3
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n/an/an/an/a 2.05E+4n/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Agonist-enhancing activity at TRPV1 receptor in E15 rat primary dorsal root ganglion cells assessed as capsaicin-induced 45Ca2+ influx by microplate ...


Bioorg Med Chem 16: 9349-58 (2008)


Article DOI: 10.1016/j.bmc.2008.08.048
BindingDB Entry DOI: 10.7270/Q2FJ2GMS
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50275731
PNG
(3,5-diethyl-2-methyl-4-ethyl-6-(3-chlorophenyl)-1,...)
Show SMILES CCOC(=O)C1C(CC)C(C(=O)OCC)=C(N=C1C)c1cccc(Cl)c1 |c:14,16|
Show InChI InChI=1S/C20H24ClNO4/c1-5-15-16(19(23)25-6-2)12(4)22-18(17(15)20(24)26-7-3)13-9-8-10-14(21)11-13/h8-11,15-16H,5-7H2,1-4H3
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n/an/an/an/a 1.71E+4n/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Agonist-enhancing activity in epsilon-epitope tagged TRPV1 receptor expressed in mouse NIH3T3 cells assessed as capsaicin-induced 45Ca2+ influx by mi...


Bioorg Med Chem 16: 9349-58 (2008)


Article DOI: 10.1016/j.bmc.2008.08.048
BindingDB Entry DOI: 10.7270/Q2FJ2GMS
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50275733
PNG
(3,5-diethyl-2-methyl-4-ethyl-6-(4-fluorophenyl)-1,...)
Show SMILES CCOC(=O)C1C(CC)C(C(=O)OCC)=C(N=C1C)c1ccc(F)cc1 |c:14,16|
Show InChI InChI=1S/C20H24FNO4/c1-5-15-16(19(23)25-6-2)12(4)22-18(17(15)20(24)26-7-3)13-8-10-14(21)11-9-13/h8-11,15-16H,5-7H2,1-4H3
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n/an/an/an/a 2.92E+4n/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Agonist-enhancing activity in epsilon-epitope tagged TRPV1 receptor expressed in mouse NIH3T3 cells assessed as capsaicin-induced 45Ca2+ influx by mi...


Bioorg Med Chem 16: 9349-58 (2008)


Article DOI: 10.1016/j.bmc.2008.08.048
BindingDB Entry DOI: 10.7270/Q2FJ2GMS
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50275780
PNG
(3-ethylthio-5-ethyl-2-methyl-4-ethyl-6-(3-fluoroph...)
Show SMILES CCOC(=O)C1=C(N=C(C)C(C1CC)C(=O)SCC)c1cccc(F)c1 |t:5,7|
Show InChI InChI=1S/C20H24FNO3S/c1-5-15-16(20(24)26-7-3)12(4)22-18(17(15)19(23)25-6-2)13-9-8-10-14(21)11-13/h8-11,15-16H,5-7H2,1-4H3
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n/an/an/an/a 2.18E+4n/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Agonist-enhancing activity in epsilon-epitope tagged TRPV1 receptor expressed in mouse NIH3T3 cells assessed as capsaicin-induced 45Ca2+ influx by mi...


Bioorg Med Chem 16: 9349-58 (2008)


Article DOI: 10.1016/j.bmc.2008.08.048
BindingDB Entry DOI: 10.7270/Q2FJ2GMS
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50275734
PNG
(CHEMBL108801 | ethyl 4-ethyl-5-(ethylthiocarbonyl)...)
Show SMILES CCOC(=O)C1=C(N=C(C)\C(C1CC)=C(\O)SCC)c1ccccc1 |t:5,7|
Show InChI InChI=1S/C20H25NO3S/c1-5-15-16(20(23)25-7-3)13(4)21-18(14-11-9-8-10-12-14)17(15)19(22)24-6-2/h8-12,15-16H,5-7H2,1-4H3
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n/an/an/an/a 2.81E+4n/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Agonist-enhancing activity in epsilon-epitope tagged TRPV1 receptor expressed in mouse NIH3T3 cells assessed as capsaicin-induced 45Ca2+ influx by mi...


Bioorg Med Chem 16: 9349-58 (2008)


Article DOI: 10.1016/j.bmc.2008.08.048
BindingDB Entry DOI: 10.7270/Q2FJ2GMS
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50275836
PNG
(3-ethylthio-5-ethyl-2-methyl-4-propyl-6-(3-chlorop...)
Show SMILES CCCC1\C(=C(/O)SCC)C(C)=NC(=C1C(=O)OCC)c1ccccc1 |c:11,13|
Show InChI InChI=1S/C21H27NO3S/c1-5-11-16-17(21(24)26-7-3)14(4)22-19(15-12-9-8-10-13-15)18(16)20(23)25-6-2/h8-10,12-13,16-17H,5-7,11H2,1-4H3
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n/an/an/an/a 2.24E+4n/an/an/an/a



National Institute of Diabetes and Digestive and Kidney Diseases

Curated by ChEMBL


Assay Description
Agonist-enhancing activity in epsilon-epitope tagged TRPV1 receptor expressed in mouse NIH3T3 cells assessed as capsaicin-induced 45Ca2+ influx by mi...


Bioorg Med Chem 16: 9349-58 (2008)


Article DOI: 10.1016/j.bmc.2008.08.048
BindingDB Entry DOI: 10.7270/Q2FJ2GMS
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%