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PubMed code 22325155

Compile data set for download or QSAR
Found 20 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))
BDBM50362753
PNG
(CHEMBL1939978)
Show SMILES COc1cccc(c1)C1NC(=S)N=C2C1C(=O)c1ccccc21
Show InChI InChI=1S/C18H14N2O2S/c1-22-11-6-4-5-10(9-11)15-14-16(20-18(23)19-15)12-7-2-3-8-13(12)17(14)21/h2-9,14-15H,1H3,(H,19,23)
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PubMed
n/an/a 128n/an/an/an/an/an/a



University of Ferrara

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPA1 expressed in CHO cells assessed as inhibition of calcium influx


Bioorg Med Chem 20: 1690-8 (2012)


Article DOI: 10.1016/j.bmc.2012.01.020
BindingDB Entry DOI: 10.7270/Q2NV9JQK
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))
BDBM50363882
PNG
(CHEMBL1944838)
Show SMILES Cn1c2ccn(CC(=O)Nc3ccc(cc3)C(F)(F)F)c2c(=O)n(C)c1=O
Show InChI InChI=1S/C17H15F3N4O3/c1-22-12-7-8-24(14(12)15(26)23(2)16(22)27)9-13(25)21-11-5-3-10(4-6-11)17(18,19)20/h3-8H,9H2,1-2H3,(H,21,25)
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n/an/a 400n/an/an/an/an/an/a



University of Ferrara

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPA1 expressed in human IMR90 cells assessed as inhibition of acrolein-induced calcium influx after 40 mins by fluoresc...


Bioorg Med Chem 20: 1690-8 (2012)


Article DOI: 10.1016/j.bmc.2012.01.020
BindingDB Entry DOI: 10.7270/Q2NV9JQK
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))
BDBM50363888
PNG
(CHEMBL1944846)
Show SMILES CCCCc1ccc(NC(=O)Cn2ccc3n(C)c(=O)n(C)c(=O)c23)cc1
Show InChI InChI=1S/C20H24N4O3/c1-4-5-6-14-7-9-15(10-8-14)21-17(25)13-24-12-11-16-18(24)19(26)23(3)20(27)22(16)2/h7-12H,4-6,13H2,1-3H3,(H,21,25)
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n/an/a 1.10E+3n/an/an/an/an/an/a



University of Ferrara

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPA1 expressed in human IMR90 cells assessed as inhibition of acrolein-induced calcium influx after 40 mins by fluoresc...


Bioorg Med Chem 20: 1690-8 (2012)


Article DOI: 10.1016/j.bmc.2012.01.020
BindingDB Entry DOI: 10.7270/Q2NV9JQK
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Rattus norvegicus)
BDBM50363883
PNG
(CHEMBL1946120)
Show SMILES Cn1c2ccn(CC(=O)Nc3nc(cs3)-c3ccc(F)c(c3)C(F)(F)F)c2c(=O)n(C)c1=O
Show InChI InChI=1S/C20H15F4N5O3S/c1-27-14-5-6-29(16(14)17(31)28(2)19(27)32)8-15(30)26-18-25-13(9-33-18)10-3-4-12(21)11(7-10)20(22,23)24/h3-7,9H,8H2,1-2H3,(H,25,26,30)
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n/an/a 1.30E+3n/an/an/an/an/an/a



University of Ferrara

Curated by ChEMBL


Assay Description
Antagonist activity at Sprague-Dawley rat TRPA1 expressed in rat DRG neurons assessed as inhibition of acrolein-induced calcium influx after 40 mins ...


Bioorg Med Chem 20: 1690-8 (2012)


Article DOI: 10.1016/j.bmc.2012.01.020
BindingDB Entry DOI: 10.7270/Q2NV9JQK
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))
BDBM50363883
PNG
(CHEMBL1946120)
Show SMILES Cn1c2ccn(CC(=O)Nc3nc(cs3)-c3ccc(F)c(c3)C(F)(F)F)c2c(=O)n(C)c1=O
Show InChI InChI=1S/C20H15F4N5O3S/c1-27-14-5-6-29(16(14)17(31)28(2)19(27)32)8-15(30)26-18-25-13(9-33-18)10-3-4-12(21)11(7-10)20(22,23)24/h3-7,9H,8H2,1-2H3,(H,25,26,30)
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n/an/a 1.30E+3n/an/an/an/an/an/a



University of Ferrara

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPA1 expressed in human IMR90 cells assessed as inhibition of acrolein-induced calcium influx after 40 mins by fluoresc...


Bioorg Med Chem 20: 1690-8 (2012)


Article DOI: 10.1016/j.bmc.2012.01.020
BindingDB Entry DOI: 10.7270/Q2NV9JQK
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))
BDBM50362753
PNG
(CHEMBL1939978)
Show SMILES COc1cccc(c1)C1NC(=S)N=C2C1C(=O)c1ccccc21
Show InChI InChI=1S/C18H14N2O2S/c1-22-11-6-4-5-10(9-11)15-14-16(20-18(23)19-15)12-7-2-3-8-13(12)17(14)21/h2-9,14-15H,1H3,(H,19,23)
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n/an/a 1.50E+3n/an/an/an/an/an/a



University of Ferrara

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPA1 expressed in human IMR90 cells assessed as inhibition of acrolein-induced calcium influx after 40 mins by fluoresc...


Bioorg Med Chem 20: 1690-8 (2012)


Article DOI: 10.1016/j.bmc.2012.01.020
BindingDB Entry DOI: 10.7270/Q2NV9JQK
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))
BDBM50363889
PNG
(CHEMBL1944847)
Show SMILES CCCCCCc1ccc(NC(=O)Cn2ccc3n(C)c(=O)n(C)c(=O)c23)cc1
Show InChI InChI=1S/C22H28N4O3/c1-4-5-6-7-8-16-9-11-17(12-10-16)23-19(27)15-26-14-13-18-20(26)21(28)25(3)22(29)24(18)2/h9-14H,4-8,15H2,1-3H3,(H,23,27)
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n/an/a 1.60E+3n/an/an/an/an/an/a



University of Ferrara

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPA1 expressed in human IMR90 cells assessed as inhibition of acrolein-induced calcium influx after 40 mins by fluoresc...


Bioorg Med Chem 20: 1690-8 (2012)


Article DOI: 10.1016/j.bmc.2012.01.020
BindingDB Entry DOI: 10.7270/Q2NV9JQK
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



University of Ferrara

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPA1 expressed in human IMR90 cells assessed as inhibition of acrolein-induced calcium influx after 40 mins by fluoresc...


Bioorg Med Chem 20: 1690-8 (2012)


Article DOI: 10.1016/j.bmc.2012.01.020
BindingDB Entry DOI: 10.7270/Q2NV9JQK
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))
BDBM50363885
PNG
(CHEMBL1947275)
Show SMILES Cn1c2ccn(CC(=O)Nc3ccc(I)cc3)c2c(=O)n(C)c1=O
Show InChI InChI=1S/C16H15IN4O3/c1-19-12-7-8-21(14(12)15(23)20(2)16(19)24)9-13(22)18-11-5-3-10(17)4-6-11/h3-8H,9H2,1-2H3,(H,18,22)
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n/an/a 1.80E+3n/an/an/an/an/an/a



University of Ferrara

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPA1 expressed in human IMR90 cells assessed as inhibition of acrolein-induced calcium influx after 40 mins by fluoresc...


Bioorg Med Chem 20: 1690-8 (2012)


Article DOI: 10.1016/j.bmc.2012.01.020
BindingDB Entry DOI: 10.7270/Q2NV9JQK
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))
BDBM50363891
PNG
(CHEMBL1946119)
Show SMILES Cn1c2ccn(CC(=O)Nc3nc(cs3)-c3ccc(cc3)C(F)(F)F)c2c(=O)n(C)c1=O
Show InChI InChI=1S/C20H16F3N5O3S/c1-26-14-7-8-28(16(14)17(30)27(2)19(26)31)9-15(29)25-18-24-13(10-32-18)11-3-5-12(6-4-11)20(21,22)23/h3-8,10H,9H2,1-2H3,(H,24,25,29)
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n/an/a 2.10E+3n/an/an/an/an/an/a



University of Ferrara

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPA1 expressed in human IMR90 cells assessed as inhibition of acrolein-induced calcium influx after 40 mins by fluoresc...


Bioorg Med Chem 20: 1690-8 (2012)


Article DOI: 10.1016/j.bmc.2012.01.020
BindingDB Entry DOI: 10.7270/Q2NV9JQK
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Rattus norvegicus)
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 2.10E+3n/an/an/an/an/an/a



University of Ferrara

Curated by ChEMBL


Assay Description
Antagonist activity at Sprague-Dawley rat TRPA1 expressed in rat DRG neurons assessed as inhibition of acrolein-induced calcium influx after 40 mins ...


Bioorg Med Chem 20: 1690-8 (2012)


Article DOI: 10.1016/j.bmc.2012.01.020
BindingDB Entry DOI: 10.7270/Q2NV9JQK
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
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 2.20E+3n/an/an/an/an/an/a



University of Ferrara

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPA1 expressed in human IMR90 cells assessed as inhibition of acrolein-induced calcium influx after 40 mins by fluoresc...


Bioorg Med Chem 20: 1690-8 (2012)


Article DOI: 10.1016/j.bmc.2012.01.020
BindingDB Entry DOI: 10.7270/Q2NV9JQK
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))
BDBM50363892
PNG
(CHEMBL1946121)
Show SMILES CCCCCCc1ccc(cc1)-c1csc(NC(=O)Cn2ccc3n(C)c(=O)n(C)c(=O)c23)n1
Show InChI InChI=1S/C25H29N5O3S/c1-4-5-6-7-8-17-9-11-18(12-10-17)19-16-34-24(26-19)27-21(31)15-30-14-13-20-22(30)23(32)29(3)25(33)28(20)2/h9-14,16H,4-8,15H2,1-3H3,(H,26,27,31)
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n/an/a 2.60E+3n/an/an/an/an/an/a



University of Ferrara

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPA1 expressed in human IMR90 cells assessed as inhibition of acrolein-induced calcium influx after 40 mins by fluoresc...


Bioorg Med Chem 20: 1690-8 (2012)


Article DOI: 10.1016/j.bmc.2012.01.020
BindingDB Entry DOI: 10.7270/Q2NV9JQK
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Rattus norvegicus)
BDBM50363882
PNG
(CHEMBL1944838)
Show SMILES Cn1c2ccn(CC(=O)Nc3ccc(cc3)C(F)(F)F)c2c(=O)n(C)c1=O
Show InChI InChI=1S/C17H15F3N4O3/c1-22-12-7-8-24(14(12)15(26)23(2)16(22)27)9-13(25)21-11-5-3-10(4-6-11)17(18,19)20/h3-8H,9H2,1-2H3,(H,21,25)
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n/an/a 2.80E+3n/an/an/an/an/an/a



University of Ferrara

Curated by ChEMBL


Assay Description
Antagonist activity at Sprague-Dawley rat TRPA1 expressed in rat DRG neurons assessed as inhibition of acrolein-induced calcium influx after 40 mins ...


Bioorg Med Chem 20: 1690-8 (2012)


Article DOI: 10.1016/j.bmc.2012.01.020
BindingDB Entry DOI: 10.7270/Q2NV9JQK
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))
BDBM50363884
PNG
(CHEMBL1947272)
Show SMILES Cn1c2ccn(CC(=O)Nc3ccc(F)cc3)c2c(=O)n(C)c1=O
Show InChI InChI=1S/C16H15FN4O3/c1-19-12-7-8-21(14(12)15(23)20(2)16(19)24)9-13(22)18-11-5-3-10(17)4-6-11/h3-8H,9H2,1-2H3,(H,18,22)
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n/an/a 3.10E+3n/an/an/an/an/an/a



University of Ferrara

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPA1 expressed in human IMR90 cells assessed as inhibition of acrolein-induced calcium influx after 40 mins by fluoresc...


Bioorg Med Chem 20: 1690-8 (2012)


Article DOI: 10.1016/j.bmc.2012.01.020
BindingDB Entry DOI: 10.7270/Q2NV9JQK
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))
BDBM50363887
PNG
(CHEMBL1944845)
Show SMILES Cn1c2ccn(CC(=O)Nc3ccc(cc3)C(C)(C)C)c2c(=O)n(C)c1=O
Show InChI InChI=1S/C20H24N4O3/c1-20(2,3)13-6-8-14(9-7-13)21-16(25)12-24-11-10-15-17(24)18(26)23(5)19(27)22(15)4/h6-11H,12H2,1-5H3,(H,21,25)
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n/an/a 3.10E+3n/an/an/an/an/an/a



University of Ferrara

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPA1 expressed in human IMR90 cells assessed as inhibition of acrolein-induced calcium influx after 40 mins by fluoresc...


Bioorg Med Chem 20: 1690-8 (2012)


Article DOI: 10.1016/j.bmc.2012.01.020
BindingDB Entry DOI: 10.7270/Q2NV9JQK
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Rattus norvegicus)
BDBM50305207
PNG
(4-(4-chlorophenyl)-3-methylbut-3-en-2-one oxime | ...)
Show SMILES CC(N=O)C(C)=Cc1ccc(Cl)cc1
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 3.40E+3n/an/an/an/an/an/a



University of Ferrara

Curated by ChEMBL


Assay Description
Antagonist activity at Sprague-Dawley rat TRPA1 expressed in rat DRG neurons assessed as inhibition of acrolein-induced calcium influx after 40 mins ...


Bioorg Med Chem 20: 1690-8 (2012)


Article DOI: 10.1016/j.bmc.2012.01.020
BindingDB Entry DOI: 10.7270/Q2NV9JQK
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))
BDBM50363886
PNG
(CHEMBL1944839)
Show SMILES Cn1c2ccn(CC(=O)Nc3ccc(OC(F)(F)F)cc3)c2c(=O)n(C)c1=O
Show InChI InChI=1S/C17H15F3N4O4/c1-22-12-7-8-24(14(12)15(26)23(2)16(22)27)9-13(25)21-10-3-5-11(6-4-10)28-17(18,19)20/h3-8H,9H2,1-2H3,(H,21,25)
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n/an/a 3.70E+3n/an/an/an/an/an/a



University of Ferrara

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPA1 expressed in human IMR90 cells assessed as inhibition of acrolein-induced calcium influx after 40 mins by fluoresc...


Bioorg Med Chem 20: 1690-8 (2012)


Article DOI: 10.1016/j.bmc.2012.01.020
BindingDB Entry DOI: 10.7270/Q2NV9JQK
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Rattus norvegicus)
BDBM50362753
PNG
(CHEMBL1939978)
Show SMILES COc1cccc(c1)C1NC(=S)N=C2C1C(=O)c1ccccc21
Show InChI InChI=1S/C18H14N2O2S/c1-22-11-6-4-5-10(9-11)15-14-16(20-18(23)19-15)12-7-2-3-8-13(12)17(14)21/h2-9,14-15H,1H3,(H,19,23)
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n/an/a 3.80E+3n/an/an/an/an/an/a



University of Ferrara

Curated by ChEMBL


Assay Description
Antagonist activity at Sprague-Dawley rat TRPA1 expressed in rat DRG neurons assessed as inhibition of acrolein-induced calcium influx after 40 mins ...


Bioorg Med Chem 20: 1690-8 (2012)


Article DOI: 10.1016/j.bmc.2012.01.020
BindingDB Entry DOI: 10.7270/Q2NV9JQK
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))
BDBM50363890
PNG
(CHEMBL1945689)
Show SMILES Cn1c2ccn(CC(=O)Nc3nc(cs3)-c3ccc(F)cc3)c2c(=O)n(C)c1=O
Show InChI InChI=1S/C19H16FN5O3S/c1-23-14-7-8-25(16(14)17(27)24(2)19(23)28)9-15(26)22-18-21-13(10-29-18)11-3-5-12(20)6-4-11/h3-8,10H,9H2,1-2H3,(H,21,22,26)
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Article
PubMed
n/an/a 4.10E+3n/an/an/an/an/an/a



University of Ferrara

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPA1 expressed in human IMR90 cells assessed as inhibition of acrolein-induced calcium influx after 40 mins by fluoresc...


Bioorg Med Chem 20: 1690-8 (2012)


Article DOI: 10.1016/j.bmc.2012.01.020
BindingDB Entry DOI: 10.7270/Q2NV9JQK
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%