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PubMed code 24880903

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
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))
BDBM50044841
PNG
(CHEMBL3311192)
Show SMILES CCNc1cc(NC(=O)c2c(F)cccc2F)cc(c1)C(F)(F)F
Show InChI InChI=1S/C16H13F5N2O/c1-2-22-10-6-9(16(19,20)21)7-11(8-10)23-15(24)14-12(17)4-3-5-13(14)18/h3-8,22H,2H2,1H3,(H,23,24)
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n/an/a 74n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPA1 expressed in HEK293-TREx cells assessed as change in calcium level by Fluo-4NW assay


Bioorg Med Chem Lett 24: 3204-6 (2014)


Article DOI: 10.1016/j.bmcl.2014.05.013
BindingDB Entry DOI: 10.7270/Q2H41T2V
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))
BDBM50044842
PNG
(CHEMBL3309280)
Show SMILES CC(C)Nc1cc(NC(=O)c2c(F)cccc2F)cc(c1)C(F)(F)F
Show InChI InChI=1S/C17H15F5N2O/c1-9(2)23-11-6-10(17(20,21)22)7-12(8-11)24-16(25)15-13(18)4-3-5-14(15)19/h3-9,23H,1-2H3,(H,24,25)
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n/an/a 91n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPA1 expressed in HEK293-TREx cells assessed as change in calcium level by Fluo-4NW assay


Bioorg Med Chem Lett 24: 3204-6 (2014)


Article DOI: 10.1016/j.bmcl.2014.05.013
BindingDB Entry DOI: 10.7270/Q2H41T2V
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))
BDBM50044839
PNG
(CHEMBL3311190)
Show SMILES CCCNc1cc(NC(=O)c2c(F)cccc2F)cc(c1)C(F)(F)F
Show InChI InChI=1S/C17H15F5N2O/c1-2-6-23-11-7-10(17(20,21)22)8-12(9-11)24-16(25)15-13(18)4-3-5-14(15)19/h3-5,7-9,23H,2,6H2,1H3,(H,24,25)
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n/an/a 110n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPA1 expressed in HEK293-TREx cells assessed as change in calcium level by Fluo-4NW assay


Bioorg Med Chem Lett 24: 3204-6 (2014)


Article DOI: 10.1016/j.bmcl.2014.05.013
BindingDB Entry DOI: 10.7270/Q2H41T2V
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (human))
BDBM50044833
PNG
(CHEMBL3311184)
Show SMILES CCCNc1cc(NC(=O)c2ccccc2)cc(c1)C(F)(F)F
Show InChI InChI=1S/C17H17F3N2O/c1-2-8-21-14-9-13(17(18,19)20)10-15(11-14)22-16(23)12-6-4-3-5-7-12/h3-7,9-11,21H,2,8H2,1H3,(H,22,23)
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n/an/a 140n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Competitive inhibition of CYP1A2 in human liver microsomes by LC-MS/MS analysis


Bioorg Med Chem Lett 24: 3204-6 (2014)


Article DOI: 10.1016/j.bmcl.2014.05.013
BindingDB Entry DOI: 10.7270/Q2H41T2V
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))
BDBM50044833
PNG
(CHEMBL3311184)
Show SMILES CCCNc1cc(NC(=O)c2ccccc2)cc(c1)C(F)(F)F
Show InChI InChI=1S/C17H17F3N2O/c1-2-8-21-14-9-13(17(18,19)20)10-15(11-14)22-16(23)12-6-4-3-5-7-12/h3-7,9-11,21H,2,8H2,1H3,(H,22,23)
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n/an/a 200n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPA1 expressed in HEK293-TREx cells assessed as change in calcium level by Fluo-4NW assay


Bioorg Med Chem Lett 24: 3204-6 (2014)


Article DOI: 10.1016/j.bmcl.2014.05.013
BindingDB Entry DOI: 10.7270/Q2H41T2V
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))
BDBM50044832
PNG
(CHEMBL3311183)
Show SMILES CC(C)Nc1cc(NC(=O)c2cccs2)cc(c1)C(F)(F)F
Show InChI InChI=1S/C15H15F3N2OS/c1-9(2)19-11-6-10(15(16,17)18)7-12(8-11)20-14(21)13-4-3-5-22-13/h3-9,19H,1-2H3,(H,20,21)
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n/an/a 290n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPA1 expressed in HEK293-TREx cells assessed as change in calcium level by Fluo-4NW assay


Bioorg Med Chem Lett 24: 3204-6 (2014)


Article DOI: 10.1016/j.bmcl.2014.05.013
BindingDB Entry DOI: 10.7270/Q2H41T2V
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))
BDBM50044831
PNG
(CHEMBL3311182)
Show SMILES CCCNc1cc(NC(=O)c2cccs2)cc(c1)C(F)(F)F
Show InChI InChI=1S/C15H15F3N2OS/c1-2-5-19-11-7-10(15(16,17)18)8-12(9-11)20-14(21)13-4-3-6-22-13/h3-4,6-9,19H,2,5H2,1H3,(H,20,21)
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n/an/a 390n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPA1 expressed in HEK293-TREx cells assessed as change in calcium level by Fluo-4NW assay


Bioorg Med Chem Lett 24: 3204-6 (2014)


Article DOI: 10.1016/j.bmcl.2014.05.013
BindingDB Entry DOI: 10.7270/Q2H41T2V
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))
BDBM50044830
PNG
(CHEMBL3311181)
Show SMILES CC(C)CNc1cc(NC(=O)c2cccs2)cc(c1)C(F)(F)F
Show InChI InChI=1S/C16H17F3N2OS/c1-10(2)9-20-12-6-11(16(17,18)19)7-13(8-12)21-15(22)14-4-3-5-23-14/h3-8,10,20H,9H2,1-2H3,(H,21,22)
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n/an/a 790n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPA1 expressed in HEK293-TREx cells assessed as change in calcium level by Fluo-4NW assay


Bioorg Med Chem Lett 24: 3204-6 (2014)


Article DOI: 10.1016/j.bmcl.2014.05.013
BindingDB Entry DOI: 10.7270/Q2H41T2V
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))
BDBM50044835
PNG
(CHEMBL3311186)
Show SMILES CCCNc1cc(NC(=O)c2cccnc2)cc(c1)C(F)(F)F
Show InChI InChI=1S/C16H16F3N3O/c1-2-5-21-13-7-12(16(17,18)19)8-14(9-13)22-15(23)11-4-3-6-20-10-11/h3-4,6-10,21H,2,5H2,1H3,(H,22,23)
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n/an/a 940n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPA1 expressed in HEK293-TREx cells assessed as change in calcium level by Fluo-4NW assay


Bioorg Med Chem Lett 24: 3204-6 (2014)


Article DOI: 10.1016/j.bmcl.2014.05.013
BindingDB Entry DOI: 10.7270/Q2H41T2V
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))
BDBM50044838
PNG
(CHEMBL3311189)
Show SMILES CCCNc1cc(NC(=O)c2ccc(F)c(F)c2)cc(c1)C(F)(F)F
Show InChI InChI=1S/C17H15F5N2O/c1-2-5-23-12-7-11(17(20,21)22)8-13(9-12)24-16(25)10-3-4-14(18)15(19)6-10/h3-4,6-9,23H,2,5H2,1H3,(H,24,25)
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n/an/a 1.20E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPA1 expressed in HEK293-TREx cells assessed as change in calcium level by Fluo-4NW assay


Bioorg Med Chem Lett 24: 3204-6 (2014)


Article DOI: 10.1016/j.bmcl.2014.05.013
BindingDB Entry DOI: 10.7270/Q2H41T2V
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))
BDBM50044829
PNG
(CHEMBL3311180)
Show SMILES CC(C)C(C)Nc1cc(NC(=O)c2cccs2)cc(c1)C(F)(F)F
Show InChI InChI=1S/C17H19F3N2OS/c1-10(2)11(3)21-13-7-12(17(18,19)20)8-14(9-13)22-16(23)15-5-4-6-24-15/h4-11,21H,1-3H3,(H,22,23)
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n/an/a 1.30E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPA1 expressed in HEK293-TREx cells assessed as change in calcium level by Fluo-4NW assay


Bioorg Med Chem Lett 24: 3204-6 (2014)


Article DOI: 10.1016/j.bmcl.2014.05.013
BindingDB Entry DOI: 10.7270/Q2H41T2V
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))
BDBM50044837
PNG
(CHEMBL3311188)
Show SMILES CCCNc1cc(NC(=O)c2ccc(F)cc2)cc(c1)C(F)(F)F
Show InChI InChI=1S/C17H16F4N2O/c1-2-7-22-14-8-12(17(19,20)21)9-15(10-14)23-16(24)11-3-5-13(18)6-4-11/h3-6,8-10,22H,2,7H2,1H3,(H,23,24)
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n/an/a 1.40E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPA1 expressed in HEK293-TREx cells assessed as change in calcium level by Fluo-4NW assay


Bioorg Med Chem Lett 24: 3204-6 (2014)


Article DOI: 10.1016/j.bmcl.2014.05.013
BindingDB Entry DOI: 10.7270/Q2H41T2V
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (human))
BDBM50044839
PNG
(CHEMBL3311190)
Show SMILES CCCNc1cc(NC(=O)c2c(F)cccc2F)cc(c1)C(F)(F)F
Show InChI InChI=1S/C17H15F5N2O/c1-2-6-23-11-7-10(17(20,21)22)8-12(9-11)24-16(25)15-13(18)4-3-5-14(15)19/h3-5,7-9,23H,2,6H2,1H3,(H,24,25)
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n/an/a 1.50E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Competitive inhibition of CYP1A2 in human liver microsomes by LC-MS/MS analysis


Bioorg Med Chem Lett 24: 3204-6 (2014)


Article DOI: 10.1016/j.bmcl.2014.05.013
BindingDB Entry DOI: 10.7270/Q2H41T2V
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))
BDBM50044845
PNG
(CHEMBL3311195)
Show SMILES CCCNc1cc(C)cc(NC(=O)c2c(F)cccc2F)c1
Show InChI InChI=1S/C17H18F2N2O/c1-3-7-20-12-8-11(2)9-13(10-12)21-17(22)16-14(18)5-4-6-15(16)19/h4-6,8-10,20H,3,7H2,1-2H3,(H,21,22)
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n/an/a 1.90E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPA1 expressed in HEK293-TREx cells assessed as change in calcium level by Fluo-4NW assay


Bioorg Med Chem Lett 24: 3204-6 (2014)


Article DOI: 10.1016/j.bmcl.2014.05.013
BindingDB Entry DOI: 10.7270/Q2H41T2V
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))
BDBM50044827
PNG
(CHEMBL3311178)
Show SMILES COC(=O)Nc1cc(NC(=O)c2cccs2)cc(c1)C(F)(F)F
Show InChI InChI=1S/C14H11F3N2O3S/c1-22-13(21)19-10-6-8(14(15,16)17)5-9(7-10)18-12(20)11-3-2-4-23-11/h2-7H,1H3,(H,18,20)(H,19,21)
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n/an/a 2.30E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPA1 expressed in HEK293-TREx cells assessed as change in calcium level by Fluo-4NW assay


Bioorg Med Chem Lett 24: 3204-6 (2014)


Article DOI: 10.1016/j.bmcl.2014.05.013
BindingDB Entry DOI: 10.7270/Q2H41T2V
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))
BDBM50044836
PNG
(CHEMBL3311187)
Show SMILES CCCNc1cc(NC(=O)c2ccncc2)cc(c1)C(F)(F)F
Show InChI InChI=1S/C16H16F3N3O/c1-2-5-21-13-8-12(16(17,18)19)9-14(10-13)22-15(23)11-3-6-20-7-4-11/h3-4,6-10,21H,2,5H2,1H3,(H,22,23)
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n/an/a 2.60E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPA1 expressed in HEK293-TREx cells assessed as change in calcium level by Fluo-4NW assay


Bioorg Med Chem Lett 24: 3204-6 (2014)


Article DOI: 10.1016/j.bmcl.2014.05.013
BindingDB Entry DOI: 10.7270/Q2H41T2V
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))
BDBM50044824
PNG
(CHEMBL3311175)
Show SMILES FC(F)(F)c1cc(NCc2cccs2)cc(NC(=O)c2cccs2)c1
Show InChI InChI=1S/C17H13F3N2OS2/c18-17(19,20)11-7-12(21-10-14-3-1-5-24-14)9-13(8-11)22-16(23)15-4-2-6-25-15/h1-9,21H,10H2,(H,22,23)
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n/an/a 2.70E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPA1 expressed in HEK293-TREx cells assessed as change in calcium level by Fluo-4NW assay


Bioorg Med Chem Lett 24: 3204-6 (2014)


Article DOI: 10.1016/j.bmcl.2014.05.013
BindingDB Entry DOI: 10.7270/Q2H41T2V
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))
BDBM50044825
PNG
(CHEMBL3311176)
Show SMILES FC(F)(F)c1cc(NCc2ccccc2)cc(NC(=O)c2cccs2)c1
Show InChI InChI=1S/C19H15F3N2OS/c20-19(21,22)14-9-15(23-12-13-5-2-1-3-6-13)11-16(10-14)24-18(25)17-7-4-8-26-17/h1-11,23H,12H2,(H,24,25)
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AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPA1 expressed in HEK293-TREx cells assessed as change in calcium level by Fluo-4NW assay


Bioorg Med Chem Lett 24: 3204-6 (2014)


Article DOI: 10.1016/j.bmcl.2014.05.013
BindingDB Entry DOI: 10.7270/Q2H41T2V
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))
BDBM50044826
PNG
(CHEMBL3311177)
Show SMILES FC(F)(F)c1cc(NCCc2ccccc2)cc(NC(=O)c2cccs2)c1
Show InChI InChI=1S/C20H17F3N2OS/c21-20(22,23)15-11-16(24-9-8-14-5-2-1-3-6-14)13-17(12-15)25-19(26)18-7-4-10-27-18/h1-7,10-13,24H,8-9H2,(H,25,26)
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n/an/a 3.90E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPA1 expressed in HEK293-TREx cells assessed as change in calcium level by Fluo-4NW assay


Bioorg Med Chem Lett 24: 3204-6 (2014)


Article DOI: 10.1016/j.bmcl.2014.05.013
BindingDB Entry DOI: 10.7270/Q2H41T2V
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))
BDBM50044844
PNG
(CHEMBL3311194)
Show SMILES CCCOc1cc(NC(=O)c2c(F)cccc2F)cc(c1)C(F)(F)F
Show InChI InChI=1S/C17H14F5NO2/c1-2-6-25-12-8-10(17(20,21)22)7-11(9-12)23-16(24)15-13(18)4-3-5-14(15)19/h3-5,7-9H,2,6H2,1H3,(H,23,24)
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n/an/a>3.20E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPA1 expressed in HEK293-TREx cells assessed as change in calcium level by Fluo-4NW assay


Bioorg Med Chem Lett 24: 3204-6 (2014)


Article DOI: 10.1016/j.bmcl.2014.05.013
BindingDB Entry DOI: 10.7270/Q2H41T2V
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))
BDBM50044843
PNG
(CHEMBL3311193)
Show SMILES CCCN(C)c1cc(NC(=O)c2c(F)cccc2F)cc(c1)C(F)(F)F
Show InChI InChI=1S/C18H17F5N2O/c1-3-7-25(2)13-9-11(18(21,22)23)8-12(10-13)24-17(26)16-14(19)5-4-6-15(16)20/h4-6,8-10H,3,7H2,1-2H3,(H,24,26)
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UniProtKB/SwissProt

DrugBank
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PC cid
PC sid
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Article
PubMed
n/an/a>3.20E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPA1 expressed in HEK293-TREx cells assessed as change in calcium level by Fluo-4NW assay


Bioorg Med Chem Lett 24: 3204-6 (2014)


Article DOI: 10.1016/j.bmcl.2014.05.013
BindingDB Entry DOI: 10.7270/Q2H41T2V
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))
BDBM50044828
PNG
(CHEMBL3311179)
Show SMILES CCCN(CCC)c1cc(NC(=O)c2cccs2)cc(c1)C(F)(F)F
Show InChI InChI=1S/C18H21F3N2OS/c1-3-7-23(8-4-2)15-11-13(18(19,20)21)10-14(12-15)22-17(24)16-6-5-9-25-16/h5-6,9-12H,3-4,7-8H2,1-2H3,(H,22,24)
PDB

KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>3.20E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPA1 expressed in HEK293-TREx cells assessed as change in calcium level by Fluo-4NW assay


Bioorg Med Chem Lett 24: 3204-6 (2014)


Article DOI: 10.1016/j.bmcl.2014.05.013
BindingDB Entry DOI: 10.7270/Q2H41T2V
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))
BDBM50044840
PNG
(CHEMBL3311191)
Show SMILES CCCNc1cc(N)cc(c1)C(F)(F)F
Show InChI InChI=1S/C10H13F3N2/c1-2-3-15-9-5-7(10(11,12)13)4-8(14)6-9/h4-6,15H,2-3,14H2,1H3
PDB

KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>3.20E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPA1 expressed in HEK293-TREx cells assessed as change in calcium level by Fluo-4NW assay


Bioorg Med Chem Lett 24: 3204-6 (2014)


Article DOI: 10.1016/j.bmcl.2014.05.013
BindingDB Entry DOI: 10.7270/Q2H41T2V
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))
BDBM50044834
PNG
(CHEMBL3311185)
Show SMILES CCCNc1cc(NC(=O)c2ccccn2)cc(c1)C(F)(F)F
Show InChI InChI=1S/C16H16F3N3O/c1-2-6-20-12-8-11(16(17,18)19)9-13(10-12)22-15(23)14-5-3-4-7-21-14/h3-5,7-10,20H,2,6H2,1H3,(H,22,23)
PDB

KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>3.20E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPA1 expressed in HEK293-TREx cells assessed as change in calcium level by Fluo-4NW assay


Bioorg Med Chem Lett 24: 3204-6 (2014)


Article DOI: 10.1016/j.bmcl.2014.05.013
BindingDB Entry DOI: 10.7270/Q2H41T2V
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%