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PubMed code 26706172

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
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))
BDBM50136629
PNG
(CHEMBL3754638)
Show SMILES Cc1cc(cc(C)c1F)S(=O)(=O)N1CC[C@@H](F)[C@@H]1c1ccc(F)cc1 |r|
Show InChI InChI=1S/C18H18F3NO2S/c1-11-9-15(10-12(2)17(11)21)25(23,24)22-8-7-16(20)18(22)13-3-5-14(19)6-4-13/h3-6,9-10,16,18H,7-8H2,1-2H3/t16-,18+/m1/s1
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n/an/a 20n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of human TRPA1


Bioorg Med Chem Lett 26: 495-8 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.088
BindingDB Entry DOI: 10.7270/Q23R0VRB
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))
BDBM50136627
PNG
(CHEMBL3753942)
Show SMILES Cc1cc(cc(C)c1F)S(=O)(=O)N1CC(F)(F)C[C@@H]1c1ccc(F)cc1 |r|
Show InChI InChI=1S/C18H17F4NO2S/c1-11-7-15(8-12(2)17(11)20)26(24,25)23-10-18(21,22)9-16(23)13-3-5-14(19)6-4-13/h3-8,16H,9-10H2,1-2H3/t16-/m1/s1
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n/an/a 23n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of human TRPA1


Bioorg Med Chem Lett 26: 495-8 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.088
BindingDB Entry DOI: 10.7270/Q23R0VRB
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))
BDBM50136626
PNG
(CHEMBL3753909)
Show SMILES Cc1cc(cc(C)c1F)S(=O)(=O)N1[C@H](CO)CC[C@@H]1c1ccc(F)cc1 |r|
Show InChI InChI=1S/C19H21F2NO3S/c1-12-9-17(10-13(2)19(12)21)26(24,25)22-16(11-23)7-8-18(22)14-3-5-15(20)6-4-14/h3-6,9-10,16,18,23H,7-8,11H2,1-2H3/t16-,18+/m0/s1
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n/an/a 63n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of human TRPA1


Bioorg Med Chem Lett 26: 495-8 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.088
BindingDB Entry DOI: 10.7270/Q23R0VRB
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))
BDBM50136624
PNG
(CHEMBL3753452)
Show SMILES OC[C@@H]1CC[C@@H](N1S(=O)(=O)c1cc(Cl)c(F)c(Cl)c1)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C17H15Cl2F2NO3S/c18-14-7-13(8-15(19)17(14)21)26(24,25)22-12(9-23)5-6-16(22)10-1-3-11(20)4-2-10/h1-4,7-8,12,16,23H,5-6,9H2/t12-,16+/m0/s1
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n/an/a 110n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of human TRPA1


Bioorg Med Chem Lett 26: 495-8 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.088
BindingDB Entry DOI: 10.7270/Q23R0VRB
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))
BDBM50136630
PNG
(CHEMBL3754351)
Show SMILES Cc1cc(cc(C)c1F)S(=O)(=O)N1CCC[C@@H]1c1ccc(F)cc1 |r|
Show InChI InChI=1S/C18H19F2NO2S/c1-12-10-16(11-13(2)18(12)20)24(22,23)21-9-3-4-17(21)14-5-7-15(19)8-6-14/h5-8,10-11,17H,3-4,9H2,1-2H3/t17-/m1/s1
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n/an/a 110n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of human TRPA1


Bioorg Med Chem Lett 26: 495-8 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.088
BindingDB Entry DOI: 10.7270/Q23R0VRB
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))
BDBM50136623
PNG
(CHEMBL3754449)
Show SMILES Cc1cc(cc(Cl)c1F)S(=O)(=O)N1[C@H](CO)CC[C@@H]1c1ccc(F)cc1 |r|
Show InChI InChI=1S/C18H18ClF2NO3S/c1-11-8-15(9-16(19)18(11)21)26(24,25)22-14(10-23)6-7-17(22)12-2-4-13(20)5-3-12/h2-5,8-9,14,17,23H,6-7,10H2,1H3/t14-,17+/m0/s1
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n/an/a 130n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of human TRPA1


Bioorg Med Chem Lett 26: 495-8 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.088
BindingDB Entry DOI: 10.7270/Q23R0VRB
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))
BDBM50136621
PNG
(CHEMBL3752532)
Show SMILES Cc1cc(ccc1F)S(=O)(=O)N1[C@H](CO)CC[C@@H]1c1ccc(F)cc1 |r|
Show InChI InChI=1S/C18H19F2NO3S/c1-12-10-16(7-8-17(12)20)25(23,24)21-15(11-22)6-9-18(21)13-2-4-14(19)5-3-13/h2-5,7-8,10,15,18,22H,6,9,11H2,1H3/t15-,18+/m0/s1
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n/an/a 190n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of human TRPA1


Bioorg Med Chem Lett 26: 495-8 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.088
BindingDB Entry DOI: 10.7270/Q23R0VRB
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))
BDBM50136631
PNG
(CHEMBL3752891)
Show SMILES COC[C@@H]1CC[C@@H](N1S(=O)(=O)c1cc(C)c(F)c(C)c1)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C20H23F2NO3S/c1-13-10-18(11-14(2)20(13)22)27(24,25)23-17(12-26-3)8-9-19(23)15-4-6-16(21)7-5-15/h4-7,10-11,17,19H,8-9,12H2,1-3H3/t17-,19+/m0/s1
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n/an/a 270n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of human TRPA1


Bioorg Med Chem Lett 26: 495-8 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.088
BindingDB Entry DOI: 10.7270/Q23R0VRB
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))
BDBM50136620
PNG
(CHEMBL3754617)
Show SMILES Cc1cc(C)cc(c1)S(=O)(=O)N1[C@H](CO)CC[C@@H]1c1ccc(F)cc1 |r|
Show InChI InChI=1S/C19H22FNO3S/c1-13-9-14(2)11-18(10-13)25(23,24)21-17(12-22)7-8-19(21)15-3-5-16(20)6-4-15/h3-6,9-11,17,19,22H,7-8,12H2,1-2H3/t17-,19+/m0/s1
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n/an/a 290n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of human TRPA1


Bioorg Med Chem Lett 26: 495-8 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.088
BindingDB Entry DOI: 10.7270/Q23R0VRB
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))
BDBM50136625
PNG
(CHEMBL3754445)
Show SMILES Fc1ccc(cc1)[C@H]1CCCN1S(=O)(=O)c1cc(Cl)c(F)c(Cl)c1 |r|
Show InChI InChI=1S/C16H13Cl2F2NO2S/c17-13-8-12(9-14(18)16(13)20)24(22,23)21-7-1-2-15(21)10-3-5-11(19)6-4-10/h3-6,8-9,15H,1-2,7H2/t15-/m1/s1
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n/an/a 350n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of human TRPA1


Bioorg Med Chem Lett 26: 495-8 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.088
BindingDB Entry DOI: 10.7270/Q23R0VRB
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))
BDBM50136628
PNG
(CHEMBL3752895)
Show SMILES Cc1cc(cc(C)c1F)S(=O)(=O)N1C[C@H](F)C[C@@H]1c1ccc(F)cc1 |r|
Show InChI InChI=1S/C18H18F3NO2S/c1-11-7-16(8-12(2)18(11)21)25(23,24)22-10-15(20)9-17(22)13-3-5-14(19)6-4-13/h3-8,15,17H,9-10H2,1-2H3/t15-,17-/m1/s1
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n/an/a 380n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of human TRPA1


Bioorg Med Chem Lett 26: 495-8 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.088
BindingDB Entry DOI: 10.7270/Q23R0VRB
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))
BDBM50136622
PNG
(CHEMBL3754794)
Show SMILES Fc1ccc(cc1)[C@H]1CCCN1S(=O)(=O)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C16H15F2NO2S/c17-13-5-3-12(4-6-13)16-2-1-11-19(16)22(20,21)15-9-7-14(18)8-10-15/h3-10,16H,1-2,11H2/t16-/m1/s1
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n/an/a 6.60E+3n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of human TRPA1


Bioorg Med Chem Lett 26: 495-8 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.088
BindingDB Entry DOI: 10.7270/Q23R0VRB
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))
BDBM50136753
PNG
(CHEMBL3752638)
Show SMILES Cc1cc(CN2[C@H](CO)CC[C@@H]2c2ccc(F)cc2)cc(C)c1F |r|
Show InChI InChI=1S/C20H23F2NO/c1-13-9-15(10-14(2)20(13)22)11-23-18(12-24)7-8-19(23)16-3-5-17(21)6-4-16/h3-6,9-10,18-19,24H,7-8,11-12H2,1-2H3/t18-,19+/m0/s1
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n/an/a 6.70E+3n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of human TRPA1


Bioorg Med Chem Lett 26: 495-8 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.088
BindingDB Entry DOI: 10.7270/Q23R0VRB
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Rattus norvegicus)
BDBM50136624
PNG
(CHEMBL3753452)
Show SMILES OC[C@@H]1CC[C@@H](N1S(=O)(=O)c1cc(Cl)c(F)c(Cl)c1)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C17H15Cl2F2NO3S/c18-14-7-13(8-15(19)17(14)21)26(24,25)22-12(9-23)5-6-16(22)10-1-3-11(20)4-2-10/h1-4,7-8,12,16,23H,5-6,9H2/t12-,16+/m0/s1
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n/an/a 7.30E+3n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of rat TRPA1


Bioorg Med Chem Lett 26: 495-8 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.088
BindingDB Entry DOI: 10.7270/Q23R0VRB
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))
BDBM50136633
PNG
(CHEMBL3754680)
Show SMILES CN(C)C[C@@H]1CC[C@@H](N1S(=O)(=O)c1cc(C)c(F)c(C)c1)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C21H26F2N2O2S/c1-14-11-19(12-15(2)21(14)23)28(26,27)25-18(13-24(3)4)9-10-20(25)16-5-7-17(22)8-6-16/h5-8,11-12,18,20H,9-10,13H2,1-4H3/t18-,20+/m0/s1
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n/an/a>1.80E+4n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of human TRPA1


Bioorg Med Chem Lett 26: 495-8 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.088
BindingDB Entry DOI: 10.7270/Q23R0VRB
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))
BDBM50136754
PNG
(CHEMBL3754775)
Show SMILES OC[C@@H]1CC[C@@H](N1S(=O)(=O)c1ccccc1)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C17H18FNO3S/c18-14-8-6-13(7-9-14)17-11-10-15(12-20)19(17)23(21,22)16-4-2-1-3-5-16/h1-9,15,17,20H,10-12H2/t15-,17+/m0/s1
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n/an/a>1.90E+4n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of human TRPA1


Bioorg Med Chem Lett 26: 495-8 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.088
BindingDB Entry DOI: 10.7270/Q23R0VRB
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))
BDBM50136752
PNG
(CHEMBL3753486)
Show SMILES Cc1cc(cc(C)c1F)C(=O)N1[C@H](CO)CC[C@@H]1c1ccc(F)cc1 |r|
Show InChI InChI=1S/C20H21F2NO2/c1-12-9-15(10-13(2)19(12)22)20(25)23-17(11-24)7-8-18(23)14-3-5-16(21)6-4-14/h3-6,9-10,17-18,24H,7-8,11H2,1-2H3/t17-,18+/m0/s1
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n/an/a>2.00E+4n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of human TRPA1


Bioorg Med Chem Lett 26: 495-8 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.088
BindingDB Entry DOI: 10.7270/Q23R0VRB
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))
BDBM50136744
PNG
(CHEMBL3753761)
Show SMILES OC[C@@H]1CC[C@@H](N1S(=O)(=O)c1cccnc1)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C16H17FN2O3S/c17-13-5-3-12(4-6-13)16-8-7-14(11-20)19(16)23(21,22)15-2-1-9-18-10-15/h1-6,9-10,14,16,20H,7-8,11H2/t14-,16+/m0/s1
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n/an/a>2.00E+4n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of human TRPA1


Bioorg Med Chem Lett 26: 495-8 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.088
BindingDB Entry DOI: 10.7270/Q23R0VRB
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))
BDBM50136632
PNG
(CHEMBL3752955)
Show SMILES CNC[C@@H]1CC[C@@H](N1S(=O)(=O)c1cc(C)c(F)c(C)c1)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C20H24F2N2O2S/c1-13-10-18(11-14(2)20(13)22)27(25,26)24-17(12-23-3)8-9-19(24)15-4-6-16(21)7-5-15/h4-7,10-11,17,19,23H,8-9,12H2,1-3H3/t17-,19+/m0/s1
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n/an/a>2.00E+4n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of human TRPA1


Bioorg Med Chem Lett 26: 495-8 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.088
BindingDB Entry DOI: 10.7270/Q23R0VRB
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))
BDBM50136751
PNG
(CHEMBL3754609)
Show SMILES OC[C@@H]1CC[C@@H](N1S(=O)(=O)c1ccc(F)cn1)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C16H16F2N2O3S/c17-12-3-1-11(2-4-12)15-7-6-14(10-21)20(15)24(22,23)16-8-5-13(18)9-19-16/h1-5,8-9,14-15,21H,6-7,10H2/t14-,15+/m0/s1
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n/an/a>2.00E+4n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of human TRPA1


Bioorg Med Chem Lett 26: 495-8 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.088
BindingDB Entry DOI: 10.7270/Q23R0VRB
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))
BDBM50136634
PNG
(CHEMBL3753331)
Show SMILES Cc1cc(cc(C)c1F)S(=O)(=O)N1[C@H](CNCC(F)(F)F)CC[C@@H]1c1ccc(F)cc1 |r|
Show InChI InChI=1S/C21H23F5N2O2S/c1-13-9-18(10-14(2)20(13)23)31(29,30)28-17(11-27-12-21(24,25)26)7-8-19(28)15-3-5-16(22)6-4-15/h3-6,9-10,17,19,27H,7-8,11-12H2,1-2H3/t17-,19+/m0/s1
PDB

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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>2.00E+4n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of human TRPA1


Bioorg Med Chem Lett 26: 495-8 (2016)


Article DOI: 10.1016/j.bmcl.2015.11.088
BindingDB Entry DOI: 10.7270/Q23R0VRB
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%