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Compile Data Set for Download or QSAR

Found 151 hits Enz. Inhib. hit(s) with all data for entry = 50039157   
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
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))
BDBM50318455
PNG
(AMG-9090 | CHEMBL1086371 | N-(2,2,2-trichloro-1-(4...)
Show SMILES Clc1ccc(SC(NC(=O)c2ccccc2)C(Cl)(Cl)Cl)cc1
Show InChI InChI=1S/C15H11Cl4NOS/c16-11-6-8-12(9-7-11)22-14(15(17,18)19)20-13(21)10-4-2-1-3-5-10/h1-9,14H,(H,20,21)
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n/an/a 7n/an/an/an/an/an/a



Ferrara University

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPA1 channel assessed as inhibition of noxious cold-induced receptor activation


J Med Chem 53: 5085-107 (2010)


Article DOI: 10.1021/jm100062h
BindingDB Entry DOI: 10.7270/Q2416Z02
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))
BDBM50318455
PNG
(AMG-9090 | CHEMBL1086371 | N-(2,2,2-trichloro-1-(4...)
Show SMILES Clc1ccc(SC(NC(=O)c2ccccc2)C(Cl)(Cl)Cl)cc1
Show InChI InChI=1S/C15H11Cl4NOS/c16-11-6-8-12(9-7-11)22-14(15(17,18)19)20-13(21)10-4-2-1-3-5-10/h1-9,14H,(H,20,21)
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n/an/a 21n/an/an/an/an/an/a



Ferrara University

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPA1 channel assessed as inhibition of allyl isothiocyanate-induced intracellular calcium influx


J Med Chem 53: 5085-107 (2010)


Article DOI: 10.1021/jm100062h
BindingDB Entry DOI: 10.7270/Q2416Z02
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))
BDBM50318458
PNG
(4-bromo-N-(2,2,2-trichloro-1-(4-chlorophenylthio)e...)
Show SMILES Clc1ccc(SC(NC(=O)c2ccc(Br)cc2)C(Cl)(Cl)Cl)cc1
Show InChI InChI=1S/C15H10BrCl4NOS/c16-10-3-1-9(2-4-10)13(22)21-14(15(18,19)20)23-12-7-5-11(17)6-8-12/h1-8,14H,(H,21,22)
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Ferrara University

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPA1 channel assessed as inhibition of noxious cold-induced receptor activation


J Med Chem 53: 5085-107 (2010)


Article DOI: 10.1021/jm100062h
BindingDB Entry DOI: 10.7270/Q2416Z02
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))
BDBM50318456
PNG
(4-methoxy-N-(2,2,2-trichloro-1-(4-chlorophenylthio...)
Show SMILES COc1ccc(cc1)C(=O)NC(Sc1ccc(Cl)cc1)C(Cl)(Cl)Cl
Show InChI InChI=1S/C16H13Cl4NO2S/c1-23-12-6-2-10(3-7-12)14(22)21-15(16(18,19)20)24-13-8-4-11(17)5-9-13/h2-9,15H,1H3,(H,21,22)
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Ferrara University

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPA1 channel assessed as inhibition of noxious cold-induced receptor activation


J Med Chem 53: 5085-107 (2010)


Article DOI: 10.1021/jm100062h
BindingDB Entry DOI: 10.7270/Q2416Z02
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))
BDBM50318457
PNG
(4-nitro-N-(2,2,2-trichloro-1-(4-chlorophenylthio)e...)
Show SMILES [O-][N+](=O)c1ccc(cc1)C(=O)NC(Sc1ccc(Cl)cc1)C(Cl)(Cl)Cl
Show InChI InChI=1S/C15H10Cl4N2O3S/c16-10-3-7-12(8-4-10)25-14(15(17,18)19)20-13(22)9-1-5-11(6-2-9)21(23)24/h1-8,14H,(H,20,22)
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n/an/a 35n/an/an/an/an/an/a



Ferrara University

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPA1 channel assessed as inhibition of allyl isothiocyanate-induced intracellular calcium influx


J Med Chem 53: 5085-107 (2010)


Article DOI: 10.1021/jm100062h
BindingDB Entry DOI: 10.7270/Q2416Z02
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))
BDBM50318458
PNG
(4-bromo-N-(2,2,2-trichloro-1-(4-chlorophenylthio)e...)
Show SMILES Clc1ccc(SC(NC(=O)c2ccc(Br)cc2)C(Cl)(Cl)Cl)cc1
Show InChI InChI=1S/C15H10BrCl4NOS/c16-10-3-1-9(2-4-10)13(22)21-14(15(18,19)20)23-12-7-5-11(17)6-8-12/h1-8,14H,(H,21,22)
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n/an/a 51n/an/an/an/an/an/a



Ferrara University

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPA1 channel assessed as inhibition of allyl isothiocyanate-induced intracellular calcium influx


J Med Chem 53: 5085-107 (2010)


Article DOI: 10.1021/jm100062h
BindingDB Entry DOI: 10.7270/Q2416Z02
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))
BDBM50318456
PNG
(4-methoxy-N-(2,2,2-trichloro-1-(4-chlorophenylthio...)
Show SMILES COc1ccc(cc1)C(=O)NC(Sc1ccc(Cl)cc1)C(Cl)(Cl)Cl
Show InChI InChI=1S/C16H13Cl4NO2S/c1-23-12-6-2-10(3-7-12)14(22)21-15(16(18,19)20)24-13-8-4-11(17)5-9-13/h2-9,15H,1H3,(H,21,22)
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n/an/a 91n/an/an/an/an/an/a



Ferrara University

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPA1 channel assessed as inhibition of allyl isothiocyanate-induced intracellular calcium influx


J Med Chem 53: 5085-107 (2010)


Article DOI: 10.1021/jm100062h
BindingDB Entry DOI: 10.7270/Q2416Z02
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))
BDBM50318457
PNG
(4-nitro-N-(2,2,2-trichloro-1-(4-chlorophenylthio)e...)
Show SMILES [O-][N+](=O)c1ccc(cc1)C(=O)NC(Sc1ccc(Cl)cc1)C(Cl)(Cl)Cl
Show InChI InChI=1S/C15H10Cl4N2O3S/c16-10-3-7-12(8-4-10)25-14(15(17,18)19)20-13(22)9-1-5-11(6-2-9)21(23)24/h1-8,14H,(H,20,22)
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Ferrara University

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPA1 channel assessed as inhibition of noxious cold-induced receptor activation


J Med Chem 53: 5085-107 (2010)


Article DOI: 10.1021/jm100062h
BindingDB Entry DOI: 10.7270/Q2416Z02
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))
BDBM50318455
PNG
(AMG-9090 | CHEMBL1086371 | N-(2,2,2-trichloro-1-(4...)
Show SMILES Clc1ccc(SC(NC(=O)c2ccccc2)C(Cl)(Cl)Cl)cc1
Show InChI InChI=1S/C15H11Cl4NOS/c16-11-6-8-12(9-7-11)22-14(15(17,18)19)20-13(21)10-4-2-1-3-5-10/h1-9,14H,(H,20,21)
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Ferrara University

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPA1 channel assessed as inhibition of allyl isothiocyanate-induced currents


J Med Chem 53: 5085-107 (2010)


Article DOI: 10.1021/jm100062h
BindingDB Entry DOI: 10.7270/Q2416Z02
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))
BDBM50318457
PNG
(4-nitro-N-(2,2,2-trichloro-1-(4-chlorophenylthio)e...)
Show SMILES [O-][N+](=O)c1ccc(cc1)C(=O)NC(Sc1ccc(Cl)cc1)C(Cl)(Cl)Cl
Show InChI InChI=1S/C15H10Cl4N2O3S/c16-10-3-7-12(8-4-10)25-14(15(17,18)19)20-13(22)9-1-5-11(6-2-9)21(23)24/h1-8,14H,(H,20,22)
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Ferrara University

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPA1 channel assessed as inhibition of allyl isothiocyanate-induced currents


J Med Chem 53: 5085-107 (2010)


Article DOI: 10.1021/jm100062h
BindingDB Entry DOI: 10.7270/Q2416Z02
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))
BDBM50318468
PNG
(CHEMBL1083804 | N-(4-(4-chloro-3-methylphenyl)thia...)
Show SMILES CN1C(=O)c2cccc(CC(=O)Nc3nc(cs3)-c3ccc(Cl)c(C)c3)c2C1=O
Show InChI InChI=1S/C21H16ClN3O3S/c1-11-8-12(6-7-15(11)22)16-10-29-21(23-16)24-17(26)9-13-4-3-5-14-18(13)20(28)25(2)19(14)27/h3-8,10H,9H2,1-2H3,(H,23,24,26)
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Ferrara University

Curated by ChEMBL


Assay Description
Antagonist activity at TRPA1 channel


J Med Chem 53: 5085-107 (2010)


Article DOI: 10.1021/jm100062h
BindingDB Entry DOI: 10.7270/Q2416Z02
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))
BDBM50318469
PNG
(CHEMBL1086092 | N-(4-(3,5-difluoro-4-(trifluoromet...)
Show SMILES CN1C(=O)c2cccc(CC(=O)Nc3nc(cs3)-c3cc(F)c(c(F)c3)C(F)(F)F)c2C1=O
Show InChI InChI=1S/C21H12F5N3O3S/c1-29-18(31)11-4-2-3-9(16(11)19(29)32)7-15(30)28-20-27-14(8-33-20)10-5-12(22)17(13(23)6-10)21(24,25)26/h2-6,8H,7H2,1H3,(H,27,28,30)
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Ferrara University

Curated by ChEMBL


Assay Description
Antagonist activity at TRPA1 channel


J Med Chem 53: 5085-107 (2010)


Article DOI: 10.1021/jm100062h
BindingDB Entry DOI: 10.7270/Q2416Z02
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))
BDBM50318467
PNG
(CHEMBL1083803 | N-(4-(3,4-dichlorophenyl)thiazol-2...)
Show SMILES CN1C(=O)c2cccc(CC(=O)Nc3nc(cs3)-c3ccc(Cl)c(Cl)c3)c2C1=O
Show InChI InChI=1S/C20H13Cl2N3O3S/c1-25-18(27)12-4-2-3-11(17(12)19(25)28)8-16(26)24-20-23-15(9-29-20)10-5-6-13(21)14(22)7-10/h2-7,9H,8H2,1H3,(H,23,24,26)
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Ferrara University

Curated by ChEMBL


Assay Description
Antagonist activity at TRPA1 channel


J Med Chem 53: 5085-107 (2010)


Article DOI: 10.1021/jm100062h
BindingDB Entry DOI: 10.7270/Q2416Z02
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))
BDBM50318458
PNG
(4-bromo-N-(2,2,2-trichloro-1-(4-chlorophenylthio)e...)
Show SMILES Clc1ccc(SC(NC(=O)c2ccc(Br)cc2)C(Cl)(Cl)Cl)cc1
Show InChI InChI=1S/C15H10BrCl4NOS/c16-10-3-1-9(2-4-10)13(22)21-14(15(18,19)20)23-12-7-5-11(17)6-8-12/h1-8,14H,(H,21,22)
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Ferrara University

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPA1 channel assessed as inhibition of allyl isothiocyanate-induced currents


J Med Chem 53: 5085-107 (2010)


Article DOI: 10.1021/jm100062h
BindingDB Entry DOI: 10.7270/Q2416Z02
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))
BDBM50318456
PNG
(4-methoxy-N-(2,2,2-trichloro-1-(4-chlorophenylthio...)
Show SMILES COc1ccc(cc1)C(=O)NC(Sc1ccc(Cl)cc1)C(Cl)(Cl)Cl
Show InChI InChI=1S/C16H13Cl4NO2S/c1-23-12-6-2-10(3-7-12)14(22)21-15(16(18,19)20)24-13-8-4-11(17)5-9-13/h2-9,15H,1H3,(H,21,22)
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n/an/a 260n/an/an/an/an/an/a



Ferrara University

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPA1 channel assessed as inhibition of allyl isothiocyanate-induced currents


J Med Chem 53: 5085-107 (2010)


Article DOI: 10.1021/jm100062h
BindingDB Entry DOI: 10.7270/Q2416Z02
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))
BDBM50318462
PNG
(4-methyl-N-(2,2,2-trichloro-1-(4-nitrophenylthio)e...)
Show SMILES Cc1ccc(cc1)C(=O)NC(Sc1ccc(cc1)[N+]([O-])=O)C(Cl)(Cl)Cl
Show InChI InChI=1S/C16H13Cl3N2O3S/c1-10-2-4-11(5-3-10)14(22)20-15(16(17,18)19)25-13-8-6-12(7-9-13)21(23)24/h2-9,15H,1H3,(H,20,22)
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n/an/a 360n/an/an/an/an/an/a



Ferrara University

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPA1 channel assessed as inhibition of trinitrophenol-induced response


J Med Chem 53: 5085-107 (2010)


Article DOI: 10.1021/jm100062h
BindingDB Entry DOI: 10.7270/Q2416Z02
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))
BDBM50318465
PNG
(CHEMBL1085863 | N-(4-(4-chlorophenyl)thiazol-2-yl)...)
Show SMILES CN1C(=O)c2cccc(CC(=O)Nc3nc(cs3)-c3ccc(Cl)cc3)c2C1=O
Show InChI InChI=1S/C20H14ClN3O3S/c1-24-18(26)14-4-2-3-12(17(14)19(24)27)9-16(25)23-20-22-15(10-28-20)11-5-7-13(21)8-6-11/h2-8,10H,9H2,1H3,(H,22,23,25)
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Ferrara University

Curated by ChEMBL


Assay Description
Antagonist activity at TRPA1 channel


J Med Chem 53: 5085-107 (2010)


Article DOI: 10.1021/jm100062h
BindingDB Entry DOI: 10.7270/Q2416Z02
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))
BDBM50318466
PNG
(2-(2-methyl-1,3-dioxoisoindolin-4-yl)-N-(4-(3-(tri...)
Show SMILES CN1C(=O)c2cccc(CC(=O)Nc3nc(cs3)-c3cccc(c3)C(F)(F)F)c2C1=O
Show InChI InChI=1S/C21H14F3N3O3S/c1-27-18(29)14-7-3-5-12(17(14)19(27)30)9-16(28)26-20-25-15(10-31-20)11-4-2-6-13(8-11)21(22,23)24/h2-8,10H,9H2,1H3,(H,25,26,28)
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Ferrara University

Curated by ChEMBL


Assay Description
Antagonist activity at TRPA1 channel


J Med Chem 53: 5085-107 (2010)


Article DOI: 10.1021/jm100062h
BindingDB Entry DOI: 10.7270/Q2416Z02
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))
BDBM50318462
PNG
(4-methyl-N-(2,2,2-trichloro-1-(4-nitrophenylthio)e...)
Show SMILES Cc1ccc(cc1)C(=O)NC(Sc1ccc(cc1)[N+]([O-])=O)C(Cl)(Cl)Cl
Show InChI InChI=1S/C16H13Cl3N2O3S/c1-10-2-4-11(5-3-10)14(22)20-15(16(17,18)19)25-13-8-6-12(7-9-13)21(23)24/h2-9,15H,1H3,(H,20,22)
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n/an/a 560n/an/an/an/an/an/a



Ferrara University

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPA1 channel assessed as inhibition of hypertonic solution of 400 mOsm-induced response


J Med Chem 53: 5085-107 (2010)


Article DOI: 10.1021/jm100062h
BindingDB Entry DOI: 10.7270/Q2416Z02
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))
BDBM50318462
PNG
(4-methyl-N-(2,2,2-trichloro-1-(4-nitrophenylthio)e...)
Show SMILES Cc1ccc(cc1)C(=O)NC(Sc1ccc(cc1)[N+]([O-])=O)C(Cl)(Cl)Cl
Show InChI InChI=1S/C16H13Cl3N2O3S/c1-10-2-4-11(5-3-10)14(22)20-15(16(17,18)19)25-13-8-6-12(7-9-13)21(23)24/h2-9,15H,1H3,(H,20,22)
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n/an/a 850n/an/an/an/an/an/a



Ferrara University

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPA1 channel assessed as inhibition of URB597-induced intracellular calcium influx


J Med Chem 53: 5085-107 (2010)


Article DOI: 10.1021/jm100062h
BindingDB Entry DOI: 10.7270/Q2416Z02
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))
BDBM50318460
PNG
(CHEMBL1085104 | S-2,2,2-trichloro-1-(4-chlorobenza...)
Show SMILES CC(=O)SC(NC(=O)c1ccc(Cl)cc1)C(Cl)(Cl)Cl
Show InChI InChI=1S/C11H9Cl4NO2S/c1-6(17)19-10(11(13,14)15)16-9(18)7-2-4-8(12)5-3-7/h2-5,10H,1H3,(H,16,18)
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n/an/a 1.10E+3n/an/an/an/an/an/a



Ferrara University

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPA1 channel assessed as inhibition of allyl isothiocyanate-induced intracellular calcium influx


J Med Chem 53: 5085-107 (2010)


Article DOI: 10.1021/jm100062h
BindingDB Entry DOI: 10.7270/Q2416Z02
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))
BDBM50318470
PNG
(1-(6-fluoropyridin-3-yl)-2-methylpent-1-en-3-one o...)
Show SMILES CCC(N=O)C(C)=Cc1ccc(F)nc1 |w:7.7|
Show InChI InChI=1S/C11H13FN2O/c1-3-10(14-15)8(2)6-9-4-5-11(12)13-7-9/h4-7,10H,3H2,1-2H3
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n/an/a 1.25E+3n/an/an/an/an/an/a



Ferrara University

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPA1 channel expressed in CHO cells assessed as inhibition of cinnamaldehyde-induced intracellular calcium influx


J Med Chem 53: 5085-107 (2010)


Article DOI: 10.1021/jm100062h
BindingDB Entry DOI: 10.7270/Q2416Z02
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))
BDBM50318473
PNG
(2-methyl-1-(thiophen-3-yl)pent-1-en-3-one oxime | ...)
Show SMILES CCC(N=O)C(C)=Cc1ccsc1 |w:7.7|
Show InChI InChI=1S/C10H13NOS/c1-3-10(11-12)8(2)6-9-4-5-13-7-9/h4-7,10H,3H2,1-2H3
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n/an/a 1.32E+3n/an/an/an/an/an/a



Ferrara University

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPA1 channel expressed in CHO cells assessed as inhibition of cinnamaldehyde-induced intracellular calcium influx


J Med Chem 53: 5085-107 (2010)


Article DOI: 10.1021/jm100062h
BindingDB Entry DOI: 10.7270/Q2416Z02
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))
BDBM50318461
PNG
(4-methyl-N-(2,2,2-trichloro-1-(4-chlorophenylthio)...)
Show SMILES Cc1ccc(cc1)C(=O)NC(Sc1ccc(Cl)cc1)C(Cl)(Cl)Cl
Show InChI InChI=1S/C16H13Cl4NOS/c1-10-2-4-11(5-3-10)14(22)21-15(16(18,19)20)23-13-8-6-12(17)7-9-13/h2-9,15H,1H3,(H,21,22)
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n/an/a 1.40E+3n/an/an/an/an/an/a



Ferrara University

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPA1 channel assessed as inhibition of allyl isothiocyanate-induced intracellular calcium influx


J Med Chem 53: 5085-107 (2010)


Article DOI: 10.1021/jm100062h
BindingDB Entry DOI: 10.7270/Q2416Z02
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))
BDBM50318462
PNG
(4-methyl-N-(2,2,2-trichloro-1-(4-nitrophenylthio)e...)
Show SMILES Cc1ccc(cc1)C(=O)NC(Sc1ccc(cc1)[N+]([O-])=O)C(Cl)(Cl)Cl
Show InChI InChI=1S/C16H13Cl3N2O3S/c1-10-2-4-11(5-3-10)14(22)20-15(16(17,18)19)25-13-8-6-12(7-9-13)21(23)24/h2-9,15H,1H3,(H,20,22)
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n/an/a 1.70E+3n/an/an/an/an/an/a



Ferrara University

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPA1 channel assessed as inhibition of 4-hydroxy-2-nonenal-induced response


J Med Chem 53: 5085-107 (2010)


Article DOI: 10.1021/jm100062h
BindingDB Entry DOI: 10.7270/Q2416Z02
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))
BDBM50318463
PNG
(2-(1,3-dimethyl-2,6-dioxo-2,3-dihydro-1H-purin-7(6...)
Show SMILES CC(C)c1ccc(NC(=O)Cn2cnc3n(C)c(=O)n(C)c(=O)c23)cc1
Show InChI InChI=1S/C18H21N5O3/c1-11(2)12-5-7-13(8-6-12)20-14(24)9-23-10-19-16-15(23)17(25)22(4)18(26)21(16)3/h5-8,10-11H,9H2,1-4H3,(H,20,24)
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n/an/a 1.80E+3n/an/an/an/an/an/a



Ferrara University

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPA1 channel assessed as inhibition of nifedipine-induced intracellular calcium influx


J Med Chem 53: 5085-107 (2010)


Article DOI: 10.1021/jm100062h
BindingDB Entry DOI: 10.7270/Q2416Z02
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))
BDBM50318462
PNG
(4-methyl-N-(2,2,2-trichloro-1-(4-nitrophenylthio)e...)
Show SMILES Cc1ccc(cc1)C(=O)NC(Sc1ccc(cc1)[N+]([O-])=O)C(Cl)(Cl)Cl
Show InChI InChI=1S/C16H13Cl3N2O3S/c1-10-2-4-11(5-3-10)14(22)20-15(16(17,18)19)25-13-8-6-12(7-9-13)21(23)24/h2-9,15H,1H3,(H,20,22)
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n/an/a 2.00E+3n/an/an/an/an/an/a



Ferrara University

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPA1 channel assessed as inhibition of allyl isothiocyanate-induced intracellular calcium influx


J Med Chem 53: 5085-107 (2010)


Article DOI: 10.1021/jm100062h
BindingDB Entry DOI: 10.7270/Q2416Z02
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))
BDBM50318462
PNG
(4-methyl-N-(2,2,2-trichloro-1-(4-nitrophenylthio)e...)
Show SMILES Cc1ccc(cc1)C(=O)NC(Sc1ccc(cc1)[N+]([O-])=O)C(Cl)(Cl)Cl
Show InChI InChI=1S/C16H13Cl3N2O3S/c1-10-2-4-11(5-3-10)14(22)20-15(16(17,18)19)25-13-8-6-12(7-9-13)21(23)24/h2-9,15H,1H3,(H,20,22)
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n/an/a 2.50E+3n/an/an/an/an/an/a



Ferrara University

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPA1 channel assessed as inhibition of cynnamaldehyde-induced response


J Med Chem 53: 5085-107 (2010)


Article DOI: 10.1021/jm100062h
BindingDB Entry DOI: 10.7270/Q2416Z02
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))
BDBM50305207
PNG
(4-(4-chlorophenyl)-3-methylbut-3-en-2-one oxime | ...)
Show SMILES CC(N=O)C(C)=Cc1ccc(Cl)cc1 |w:6.6|
Show InChI InChI=1S/C11H12ClNO/c1-8(9(2)13-14)7-10-3-5-11(12)6-4-10/h3-7,9H,1-2H3
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n/an/a 3.10E+3n/an/an/an/an/an/a



Ferrara University

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPA1 channel expressed in CHO cells assessed as inhibition of cinnamaldehyde-induced intracellular calcium influx


J Med Chem 53: 5085-107 (2010)


Article DOI: 10.1021/jm100062h
BindingDB Entry DOI: 10.7270/Q2416Z02
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Mus musculus)
BDBM50305207
PNG
(4-(4-chlorophenyl)-3-methylbut-3-en-2-one oxime | ...)
Show SMILES CC(N=O)C(C)=Cc1ccc(Cl)cc1 |w:6.6|
Show InChI InChI=1S/C11H12ClNO/c1-8(9(2)13-14)7-10-3-5-11(12)6-4-10/h3-7,9H,1-2H3
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n/an/a 4.50E+3n/an/an/an/an/an/a



Ferrara University

Curated by ChEMBL


Assay Description
Antagonist activity at mouse TRPA1 channel expressed in CHO cells assessed as inhibition of cinnamaldehyde-induced intracellular calcium influx


J Med Chem 53: 5085-107 (2010)


Article DOI: 10.1021/jm100062h
BindingDB Entry DOI: 10.7270/Q2416Z02
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))
BDBM50318463
PNG
(2-(1,3-dimethyl-2,6-dioxo-2,3-dihydro-1H-purin-7(6...)
Show SMILES CC(C)c1ccc(NC(=O)Cn2cnc3n(C)c(=O)n(C)c(=O)c23)cc1
Show InChI InChI=1S/C18H21N5O3/c1-11(2)12-5-7-13(8-6-12)20-14(24)9-23-10-19-16-15(23)17(25)22(4)18(26)21(16)3/h5-8,10-11H,9H2,1-4H3,(H,20,24)
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n/an/a 4.90E+3n/an/an/an/an/an/a



Ferrara University

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPA1 channel expressed in HEK293 cells assessed as inhibition of cinnamaldehyde-induced intracellular calcium influx by...


J Med Chem 53: 5085-107 (2010)


Article DOI: 10.1021/jm100062h
BindingDB Entry DOI: 10.7270/Q2416Z02
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))
BDBM50318463
PNG
(2-(1,3-dimethyl-2,6-dioxo-2,3-dihydro-1H-purin-7(6...)
Show SMILES CC(C)c1ccc(NC(=O)Cn2cnc3n(C)c(=O)n(C)c(=O)c23)cc1
Show InChI InChI=1S/C18H21N5O3/c1-11(2)12-5-7-13(8-6-12)20-14(24)9-23-10-19-16-15(23)17(25)22(4)18(26)21(16)3/h5-8,10-11H,9H2,1-4H3,(H,20,24)
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n/an/a 5.30E+3n/an/an/an/an/an/a



Ferrara University

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPA1 channel assessed as inhibition of formalin-induced intracellular calcium influx


J Med Chem 53: 5085-107 (2010)


Article DOI: 10.1021/jm100062h
BindingDB Entry DOI: 10.7270/Q2416Z02
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))
BDBM50318463
PNG
(2-(1,3-dimethyl-2,6-dioxo-2,3-dihydro-1H-purin-7(6...)
Show SMILES CC(C)c1ccc(NC(=O)Cn2cnc3n(C)c(=O)n(C)c(=O)c23)cc1
Show InChI InChI=1S/C18H21N5O3/c1-11(2)12-5-7-13(8-6-12)20-14(24)9-23-10-19-16-15(23)17(25)22(4)18(26)21(16)3/h5-8,10-11H,9H2,1-4H3,(H,20,24)
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n/an/a 6.20E+3n/an/an/an/an/an/a



Ferrara University

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPA1 channel assessed as inhibition of allyl isothiocyanate-induced intracellular calcium influx


J Med Chem 53: 5085-107 (2010)


Article DOI: 10.1021/jm100062h
BindingDB Entry DOI: 10.7270/Q2416Z02
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))
BDBM50318463
PNG
(2-(1,3-dimethyl-2,6-dioxo-2,3-dihydro-1H-purin-7(6...)
Show SMILES CC(C)c1ccc(NC(=O)Cn2cnc3n(C)c(=O)n(C)c(=O)c23)cc1
Show InChI InChI=1S/C18H21N5O3/c1-11(2)12-5-7-13(8-6-12)20-14(24)9-23-10-19-16-15(23)17(25)22(4)18(26)21(16)3/h5-8,10-11H,9H2,1-4H3,(H,20,24)
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n/an/a 7.50E+3n/an/an/an/an/an/a



Ferrara University

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPA1 channel expressed in HEK293 cells assessed as inhibition of allyl isothiocyanate-induced intracellular calcium inf...


J Med Chem 53: 5085-107 (2010)


Article DOI: 10.1021/jm100062h
BindingDB Entry DOI: 10.7270/Q2416Z02
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))
BDBM50318475
PNG
(2-methyl-1-(pyridin-4-yl)pent-1-en-3-one oxime | C...)
Show SMILES CCC(N=O)C(C)=Cc1ccncc1 |w:7.7|
Show InChI InChI=1S/C11H14N2O/c1-3-11(13-14)9(2)8-10-4-6-12-7-5-10/h4-8,11H,3H2,1-2H3
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n/an/a 8.61E+3n/an/an/an/an/an/a



Ferrara University

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPA1 channel expressed in CHO cells assessed as inhibition of cinnamaldehyde-induced intracellular calcium influx


J Med Chem 53: 5085-107 (2010)


Article DOI: 10.1021/jm100062h
BindingDB Entry DOI: 10.7270/Q2416Z02
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 3


(Homo sapiens (Human))
BDBM50318463
PNG
(2-(1,3-dimethyl-2,6-dioxo-2,3-dihydro-1H-purin-7(6...)
Show SMILES CC(C)c1ccc(NC(=O)Cn2cnc3n(C)c(=O)n(C)c(=O)c23)cc1
Show InChI InChI=1S/C18H21N5O3/c1-11(2)12-5-7-13(8-6-12)20-14(24)9-23-10-19-16-15(23)17(25)22(4)18(26)21(16)3/h5-8,10-11H,9H2,1-4H3,(H,20,24)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Ferrara University

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPV3 channel


J Med Chem 53: 5085-107 (2010)


Article DOI: 10.1021/jm100062h
BindingDB Entry DOI: 10.7270/Q2416Z02
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 4 (TRPV4)


(Homo sapiens (Human))
BDBM50318463
PNG
(2-(1,3-dimethyl-2,6-dioxo-2,3-dihydro-1H-purin-7(6...)
Show SMILES CC(C)c1ccc(NC(=O)Cn2cnc3n(C)c(=O)n(C)c(=O)c23)cc1
Show InChI InChI=1S/C18H21N5O3/c1-11(2)12-5-7-13(8-6-12)20-14(24)9-23-10-19-16-15(23)17(25)22(4)18(26)21(16)3/h5-8,10-11H,9H2,1-4H3,(H,20,24)
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Ferrara University

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPV4 channel


J Med Chem 53: 5085-107 (2010)


Article DOI: 10.1021/jm100062h
BindingDB Entry DOI: 10.7270/Q2416Z02
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))
BDBM50318471
PNG
(2-methyl-1-(thiophen-2-yl)pent-1-en-3-one oxime | ...)
Show SMILES CCC(N=O)C(C)=Cc1cccs1 |w:7.7|
Show InChI InChI=1S/C10H13NOS/c1-3-10(11-12)8(2)7-9-5-4-6-13-9/h4-7,10H,3H2,1-2H3
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n/an/a 1.10E+4n/an/an/an/an/an/a



Ferrara University

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPA1 channel expressed in CHO cells assessed as inhibition of cinnamaldehyde-induced intracellular calcium influx


J Med Chem 53: 5085-107 (2010)


Article DOI: 10.1021/jm100062h
BindingDB Entry DOI: 10.7270/Q2416Z02
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))
BDBM50318464
PNG
(CHEMBL1086339 | N-(4-sec-butylphenyl)-2-(1,3-dimet...)
Show SMILES CCC(C)c1ccc(NC(=O)Cn2cnc3n(C)c(=O)n(C)c(=O)c23)cc1
Show InChI InChI=1S/C19H23N5O3/c1-5-12(2)13-6-8-14(9-7-13)21-15(25)10-24-11-20-17-16(24)18(26)23(4)19(27)22(17)3/h6-9,11-12H,5,10H2,1-4H3,(H,21,25)
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n/an/a 1.43E+4n/an/an/an/an/an/a



Ferrara University

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPA1 channel assessed as inhibition of allyl isothiocyanate-induced intracellular calcium influx


J Med Chem 53: 5085-107 (2010)


Article DOI: 10.1021/jm100062h
BindingDB Entry DOI: 10.7270/Q2416Z02
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))
BDBM50318474
PNG
(2-methyl-1-(pyridin-3-yl)pent-1-en-3-one oxime | C...)
Show SMILES CCC(N=O)C(C)=Cc1cccnc1 |w:7.7|
Show InChI InChI=1S/C11H14N2O/c1-3-11(13-14)9(2)7-10-5-4-6-12-8-10/h4-8,11H,3H2,1-2H3
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n/an/a 1.70E+4n/an/an/an/an/an/a



Ferrara University

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPA1 channel expressed in CHO cells assessed as inhibition of cinnamaldehyde-induced intracellular calcium influx


J Med Chem 53: 5085-107 (2010)


Article DOI: 10.1021/jm100062h
BindingDB Entry DOI: 10.7270/Q2416Z02
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))
BDBM50318464
PNG
(CHEMBL1086339 | N-(4-sec-butylphenyl)-2-(1,3-dimet...)
Show SMILES CCC(C)c1ccc(NC(=O)Cn2cnc3n(C)c(=O)n(C)c(=O)c23)cc1
Show InChI InChI=1S/C19H23N5O3/c1-5-12(2)13-6-8-14(9-7-13)21-15(25)10-24-11-20-17-16(24)18(26)23(4)19(27)22(17)3/h6-9,11-12H,5,10H2,1-4H3,(H,21,25)
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n/an/a 1.87E+4n/an/an/an/an/an/a



Ferrara University

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPA1 channel assessed as inhibition of 4-hydroxy-2-nonenal-induced response


J Med Chem 53: 5085-107 (2010)


Article DOI: 10.1021/jm100062h
BindingDB Entry DOI: 10.7270/Q2416Z02
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50318463
PNG
(2-(1,3-dimethyl-2,6-dioxo-2,3-dihydro-1H-purin-7(6...)
Show SMILES CC(C)c1ccc(NC(=O)Cn2cnc3n(C)c(=O)n(C)c(=O)c23)cc1
Show InChI InChI=1S/C18H21N5O3/c1-11(2)12-5-7-13(8-6-12)20-14(24)9-23-10-19-16-15(23)17(25)22(4)18(26)21(16)3/h5-8,10-11H,9H2,1-4H3,(H,20,24)
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n/an/a>2.00E+4n/an/an/an/an/an/a



Ferrara University

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPV1 channel


J Med Chem 53: 5085-107 (2010)


Article DOI: 10.1021/jm100062h
BindingDB Entry DOI: 10.7270/Q2416Z02
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))
BDBM50318472
PNG
(1-(6-methoxypyridin-3-yl)-2-methylpent-1-en-3-one ...)
Show SMILES CCC(N=O)C(C)=Cc1ccc(OC)nc1 |w:7.7|
Show InChI InChI=1S/C12H16N2O2/c1-4-11(14-15)9(2)7-10-5-6-12(16-3)13-8-10/h5-8,11H,4H2,1-3H3
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n/an/a 2.34E+4n/an/an/an/an/an/a



Ferrara University

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPA1 channel expressed in CHO cells assessed as inhibition of cinnamaldehyde-induced intracellular calcium influx


J Med Chem 53: 5085-107 (2010)


Article DOI: 10.1021/jm100062h
BindingDB Entry DOI: 10.7270/Q2416Z02
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily M member 8 (TRPM8)


(Homo sapiens (Human))
BDBM50318463
PNG
(2-(1,3-dimethyl-2,6-dioxo-2,3-dihydro-1H-purin-7(6...)
Show SMILES CC(C)c1ccc(NC(=O)Cn2cnc3n(C)c(=O)n(C)c(=O)c23)cc1
Show InChI InChI=1S/C18H21N5O3/c1-11(2)12-5-7-13(8-6-12)20-14(24)9-23-10-19-16-15(23)17(25)22(4)18(26)21(16)3/h5-8,10-11H,9H2,1-4H3,(H,20,24)
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n/an/a>3.00E+4n/an/an/an/an/an/a



Ferrara University

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPM8 channel


J Med Chem 53: 5085-107 (2010)


Article DOI: 10.1021/jm100062h
BindingDB Entry DOI: 10.7270/Q2416Z02
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))
BDBM50318520
PNG
(1-(isoquinolin-4-yl)-2-methylpent-1-en-3-one oxime...)
Show SMILES CCC(N=O)C(C)=Cc1cncc2ccccc12 |w:7.7|
Show InChI InChI=1S/C15H16N2O/c1-3-15(17-18)11(2)8-13-10-16-9-12-6-4-5-7-14(12)13/h4-10,15H,3H2,1-2H3
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n/an/a>1.00E+5n/an/an/an/an/an/a



Ferrara University

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPA1 channel expressed in CHO cells assessed as inhibition of cinnamaldehyde-induced intracellular calcium influx


J Med Chem 53: 5085-107 (2010)


Article DOI: 10.1021/jm100062h
BindingDB Entry DOI: 10.7270/Q2416Z02
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))
BDBM50318519
PNG
(2-methyl-1-(6-(trifluoromethyl)pyridin-3-yl)pent-1...)
Show SMILES CCC(N=O)C(C)=Cc1ccc(nc1)C(F)(F)F |w:7.7|
Show InChI InChI=1S/C12H13F3N2O/c1-3-10(17-18)8(2)6-9-4-5-11(16-7-9)12(13,14)15/h4-7,10H,3H2,1-2H3
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n/an/a>1.00E+5n/an/an/an/an/an/a



Ferrara University

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPA1 channel expressed in CHO cells assessed as inhibition of cinnamaldehyde-induced intracellular calcium influx


J Med Chem 53: 5085-107 (2010)


Article DOI: 10.1021/jm100062h
BindingDB Entry DOI: 10.7270/Q2416Z02
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))
BDBM50318518
PNG
(2-methyl-1-(4-methylpyridin-3-yl)pent-1-en-3-one o...)
Show SMILES CCC(N=O)C(C)=Cc1cnccc1C |w:7.7|
Show InChI InChI=1S/C12H16N2O/c1-4-12(14-15)10(3)7-11-8-13-6-5-9(11)2/h5-8,12H,4H2,1-3H3
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n/an/a>1.00E+5n/an/an/an/an/an/a



Ferrara University

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPA1 channel expressed in CHO cells assessed as inhibition of cinnamaldehyde-induced intracellular calcium influx


J Med Chem 53: 5085-107 (2010)


Article DOI: 10.1021/jm100062h
BindingDB Entry DOI: 10.7270/Q2416Z02
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))
BDBM50318517
PNG
(2-methyl-1-(quinolin-3-yl)pent-1-en-3-one oxime | ...)
Show SMILES CCC(N=O)C(C)=Cc1cnc2ccccc2c1 |w:7.7|
Show InChI InChI=1S/C15H16N2O/c1-3-14(17-18)11(2)8-12-9-13-6-4-5-7-15(13)16-10-12/h4-10,14H,3H2,1-2H3
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n/an/a>1.00E+5n/an/an/an/an/an/a



Ferrara University

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPA1 channel expressed in CHO cells assessed as inhibition of cinnamaldehyde-induced intracellular calcium influx


J Med Chem 53: 5085-107 (2010)


Article DOI: 10.1021/jm100062h
BindingDB Entry DOI: 10.7270/Q2416Z02
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))
BDBM50318516
PNG
(2-methyl-1-(6-methylpyridin-3-yl)pent-1-en-3-one o...)
Show SMILES CCC(N=O)C(C)=Cc1ccc(C)nc1 |w:7.7|
Show InChI InChI=1S/C12H16N2O/c1-4-12(14-15)9(2)7-11-6-5-10(3)13-8-11/h5-8,12H,4H2,1-3H3
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n/an/a>1.00E+5n/an/an/an/an/an/a



Ferrara University

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPA1 channel expressed in CHO cells assessed as inhibition of cinnamaldehyde-induced intracellular calcium influx


J Med Chem 53: 5085-107 (2010)


Article DOI: 10.1021/jm100062h
BindingDB Entry DOI: 10.7270/Q2416Z02
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))
BDBM36263
PNG
((+)-camphor)
Show SMILES CC1(C)[C@@H]2CC[C@@]1(C)C(=O)C2 |THB:9:8:5.4:1|
Show InChI InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3/t7-,10+/m1/s1
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n/an/a 4.00E+5n/an/an/an/an/an/a



Ferrara University

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPA1 channel assessed as inhibition of thymol-induced response


J Med Chem 53: 5085-107 (2010)


Article DOI: 10.1021/jm100062h
BindingDB Entry DOI: 10.7270/Q2416Z02
More data for this
Ligand-Target Pair
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