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Patent code US9580411

Compile Data Set for Download or QSAR
Found 11 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))
BDBM291171
PNG
(US9580411, Example 86)
Show SMILES Fc1ccc(cc1)N(CC(=O)NCc1cc(ncn1)-c1ccc(nc1)C(F)(F)F)S(=O)(=O)c1ccc(F)cc1
Show InChI InChI=1S/C25H18F5N5O3S/c26-17-2-6-20(7-3-17)35(39(37,38)21-8-4-18(27)5-9-21)14-24(36)32-13-19-11-22(34-15-33-19)16-1-10-23(31-12-16)25(28,29)30/h1-12,15H,13-14H2,(H,32,36)
PDB

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PC sid
UniChem
US Patent
n/an/a 9n/an/an/an/an/a25



Hoffmann-La Roche Inc.

US Patent


Assay Description
IC50s (effective concentration) of compounds on the human TRPA1 channel were determined using a Hamamatsu FDSS fluorescence plate reader. CHO cells e...


US Patent US9580411 (2017)

More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))
BDBM291170
PNG
(2-[N-(Propan-2-yl)(4-fluorobenzene)sulfonamido]-N-...)
Show SMILES CC(C)N(CC(=O)NCc1cc(ncn1)C1=CCC(CC1)C(F)(F)F)S(=O)(=O)c1ccc(F)cc1
Show InChI InChI=1S/C23H26F4N4O3S/c1-15(2)31(35(33,34)20-9-7-18(24)8-10-20)13-22(32)28-12-19-11-21(30-14-29-19)16-3-5-17(6-4-16)23(25,26)27/h3,7-11,14-15,17H,4-6,12-13H2,1-2H3,(H,28,32)
PDB

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UniChem
US Patent
n/an/a 13n/an/an/an/an/a25



Hoffmann-La Roche Inc.

US Patent


Assay Description
IC50s (effective concentration) of compounds on the human TRPA1 channel were determined using a Hamamatsu FDSS fluorescence plate reader. CHO cells e...


US Patent US9580411 (2017)

More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))
BDBM291169
PNG
(1-(4-Fluoro-N-isopropylphenylsulfonamido)-N-((6-(6...)
Show SMILES CC(C)N(C1(CC1)C(=O)NCc1cc(ncn1)-c1ccc(nc1)C(F)(F)F)S(=O)(=O)c1ccc(F)cc1
Show InChI InChI=1S/C24H23F4N5O3S/c1-15(2)33(37(35,36)19-6-4-17(25)5-7-19)23(9-10-23)22(34)30-13-18-11-20(32-14-31-18)16-3-8-21(29-12-16)24(26,27)28/h3-8,11-12,14-15H,9-10,13H2,1-2H3,(H,30,34)
PDB

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UniChem
US Patent
n/an/a 29n/an/an/an/an/a25



Hoffmann-La Roche Inc.

US Patent


Assay Description
IC50s (effective concentration) of compounds on the human TRPA1 channel were determined using a Hamamatsu FDSS fluorescence plate reader. CHO cells e...


US Patent US9580411 (2017)

More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))
BDBM291163
PNG
(US9580411, Example 79-(R) | US9580411, Example 79-...)
Show SMILES CC(C)N(CC(=O)NCc1cccc(c1)-c1cnc(nc1)N1CCC[C@@H]1C)S(=O)(=O)c1ccc(F)cc1
Show InChI InChI=1S/C27H32FN5O3S/c1-19(2)33(37(35,36)25-11-9-24(28)10-12-25)18-26(34)29-15-21-7-4-8-22(14-21)23-16-30-27(31-17-23)32-13-5-6-20(32)3/h4,7-12,14,16-17,19-20H,5-6,13,15,18H2,1-3H3,(H,29,34)/t20-/m0/s1
PDB

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UniChem
US Patent
n/an/a 38n/an/an/an/an/a25



Hoffmann-La Roche Inc.

US Patent


Assay Description
IC50s (effective concentration) of compounds on the human TRPA1 channel were determined using a Hamamatsu FDSS fluorescence plate reader. CHO cells e...


US Patent US9580411 (2017)

More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))
BDBM291163
PNG
(US9580411, Example 79-(R) | US9580411, Example 79-...)
Show SMILES CC(C)N(CC(=O)NCc1cccc(c1)-c1cnc(nc1)N1CCC[C@@H]1C)S(=O)(=O)c1ccc(F)cc1
Show InChI InChI=1S/C27H32FN5O3S/c1-19(2)33(37(35,36)25-11-9-24(28)10-12-25)18-26(34)29-15-21-7-4-8-22(14-21)23-16-30-27(31-17-23)32-13-5-6-20(32)3/h4,7-12,14,16-17,19-20H,5-6,13,15,18H2,1-3H3,(H,29,34)/t20-/m0/s1
PDB

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PC sid
UniChem
US Patent
n/an/a 55n/an/an/an/an/a25



Hoffmann-La Roche Inc.

US Patent


Assay Description
IC50s (effective concentration) of compounds on the human TRPA1 channel were determined using a Hamamatsu FDSS fluorescence plate reader. CHO cells e...


US Patent US9580411 (2017)

More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))
BDBM291168
PNG
(2,2-Dideuterio-2-(4-fluoro-N-isopropylphenylsulfon...)
Show SMILES CC(C)N(CC(=O)NCc1cc(ncn1)-c1ccc(nc1)C(F)(F)F)S(=O)(=O)c1ccc(F)cc1
Show InChI InChI=1S/C22H21F4N5O3S/c1-14(2)31(35(33,34)18-6-4-16(23)5-7-18)12-21(32)28-11-17-9-19(30-13-29-17)15-3-8-20(27-10-15)22(24,25)26/h3-10,13-14H,11-12H2,1-2H3,(H,28,32)
PDB

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PC cid
PC sid
UniChem
US Patent
n/an/a 58n/an/an/an/an/a25



Hoffmann-La Roche Inc.

US Patent


Assay Description
IC50s (effective concentration) of compounds on the human TRPA1 channel were determined using a Hamamatsu FDSS fluorescence plate reader. CHO cells e...


US Patent US9580411 (2017)

More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))
BDBM291165
PNG
(2-(4-Fluoro-N-isopropylphenylsulfonamido)-N-((6-(4...)
Show SMILES CC(C)N(CC(=O)NCc1cc(ncn1)N1CCC(CC1)C(F)(F)F)S(=O)(=O)c1ccc(F)cc1
Show InChI InChI=1S/C22H27F4N5O3S/c1-15(2)31(35(33,34)19-5-3-17(23)4-6-19)13-21(32)27-12-18-11-20(29-14-28-18)30-9-7-16(8-10-30)22(24,25)26/h3-6,11,14-16H,7-10,12-13H2,1-2H3,(H,27,32)
PDB

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PC sid
UniChem
US Patent
n/an/a 251n/an/an/an/an/a25



Hoffmann-La Roche Inc.

US Patent


Assay Description
IC50s (effective concentration) of compounds on the human TRPA1 channel were determined using a Hamamatsu FDSS fluorescence plate reader. CHO cells e...


US Patent US9580411 (2017)

More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))
BDBM291161
PNG
(2-(4-fluoro-N-isopropylphenylsulfonamido)-N-(3-(py...)
Show SMILES CC(C)N(CC(=O)NCc1cccc(c1)N1CCCC1)S(=O)(=O)c1ccc(F)cc1
Show InChI InChI=1S/C22H28FN3O3S/c1-17(2)26(30(28,29)21-10-8-19(23)9-11-21)16-22(27)24-15-18-6-5-7-20(14-18)25-12-3-4-13-25/h5-11,14,17H,3-4,12-13,15-16H2,1-2H3,(H,24,27)
PDB

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UniChem
US Patent
n/an/a 883n/an/an/an/an/a25



Hoffmann-La Roche Inc.

US Patent


Assay Description
IC50s (effective concentration) of compounds on the human TRPA1 channel were determined using a Hamamatsu FDSS fluorescence plate reader. CHO cells e...


US Patent US9580411 (2017)

More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))
BDBM291162
PNG
(N-(3-cyclopropylbenzyl)-2-(4-fluoro-N-isopropylphe...)
Show SMILES CC(C)N(CC(=O)NCc1cccc(c1)C1CC1)S(=O)(=O)c1ccc(F)cc1
Show InChI InChI=1S/C21H25FN2O3S/c1-15(2)24(28(26,27)20-10-8-19(22)9-11-20)14-21(25)23-13-16-4-3-5-18(12-16)17-6-7-17/h3-5,8-12,15,17H,6-7,13-14H2,1-2H3,(H,23,25)
PDB

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PC sid
UniChem
US Patent
n/an/a 1.00E+3n/an/an/an/an/a25



Hoffmann-La Roche Inc.

US Patent


Assay Description
IC50s (effective concentration) of compounds on the human TRPA1 channel were determined using a Hamamatsu FDSS fluorescence plate reader. CHO cells e...


US Patent US9580411 (2017)

More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))
BDBM291167
PNG
(2-(N-Isopropyl-1-methyl-1H-pyrazole-3-sulfonamido)...)
Show SMILES CC(C)N(CC(=O)NCc1cccc(c1)-c1ccc(cc1)C(F)(F)F)S(=O)(=O)c1ccn(C)n1
Show InChI InChI=1S/C23H25F3N4O3S/c1-16(2)30(34(32,33)22-11-12-29(3)28-22)15-21(31)27-14-17-5-4-6-19(13-17)18-7-9-20(10-8-18)23(24,25)26/h4-13,16H,14-15H2,1-3H3,(H,27,31)
PDB

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PC sid
UniChem
US Patent
n/an/a 2.40E+3n/an/an/an/an/a25



Hoffmann-La Roche Inc.

US Patent


Assay Description
IC50s (effective concentration) of compounds on the human TRPA1 channel were determined using a Hamamatsu FDSS fluorescence plate reader. CHO cells e...


US Patent US9580411 (2017)

More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))
BDBM291166
PNG
(N-((6-(4,4-Difluoropiperidin-1-yl)pyrimidin-4-yl)m...)
Show SMILES CC(C)N(CC(=O)NCc1cc(ncn1)N1CCC(F)(F)CC1)S(=O)(=O)c1ccc(F)cc1
Show InChI InChI=1S/C21H26F3N5O3S/c1-15(2)29(33(31,32)18-5-3-16(22)4-6-18)13-20(30)25-12-17-11-19(27-14-26-17)28-9-7-21(23,24)8-10-28/h3-6,11,14-15H,7-10,12-13H2,1-2H3,(H,25,30)
PDB

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UniChem
US Patent
n/an/a 3.00E+3n/an/an/an/an/a25



Hoffmann-La Roche Inc.

US Patent


Assay Description
IC50s (effective concentration) of compounds on the human TRPA1 channel were determined using a Hamamatsu FDSS fluorescence plate reader. CHO cells e...


US Patent US9580411 (2017)

More data for this
Ligand-Target Pair
* indicates data uncertainty>20%