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Compile Data Set for Download or QSAR

Found 421 hits with Last Name = 'verma' and Initial = 'v'   
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
Genome polyprotein


(Hepatitis C virus (HCV genotype 1a, isolate H))		BDBM163037
PNG
(US9061041, Compound C)
Show SMILES CCOc1nc(N)nc2n(cnc12)[C@@H]1O[C@@H]2COP(=O)(OC2[C@@]1(C)F)C(C)C |r|
Show InChI InChI=1S/C16H23FN5O5P/c1-5-24-13-10-12(20-15(18)21-13)22(7-19-10)14-16(4,17)11-9(26-14)6-25-28(23,27-11)8(2)3/h7-9,11,14H,5-6H2,1-4H3,(H2,18,20,21)/t9-,11?,14-,16-,28?/m1/s1
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US Patent
 30 -42.9n/an/an/an/an/a7.325



Merck Sharp & Dohme Corp.

US Patent


Assay Description
To measure inhibition of the enzymatic activity of the HCV NS5B RNA-dependent RNA polymerase by the nucleoside triphosphate compounds of the present ...

US Patent US9061041 (2015)


BindingDB Entry DOI: 10.7270/Q2GM862K
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV genotype 1a, isolate H))		BDBM163034
PNG
(US9061041, 99)
Show SMILES COc1nc(N)nc2n(cnc12)[C@@H]1O[C@@H]2COP(=O)(OC(C)C)O[C@H]2[C@@]1(C)N |r|
Show InChI InChI=1S/C15H23N6O6P/c1-7(2)26-28(22)24-5-8-10(27-28)15(3,17)13(25-8)21-6-18-9-11(21)19-14(16)20-12(9)23-4/h6-8,10,13H,5,17H2,1-4H3,(H2,16,19,20)/t8-,10-,13-,15-,28?/m1/s1
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US Patent
 60 -41.2n/an/an/an/an/a7.325



Merck Sharp & Dohme Corp.

US Patent


Assay Description
To measure inhibition of the enzymatic activity of the HCV NS5B RNA-dependent RNA polymerase by the nucleoside triphosphate compounds of the present ...

US Patent US9061041 (2015)


BindingDB Entry DOI: 10.7270/Q2GM862K
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV genotype 1a, isolate H))		BDBM163032
PNG
(US9061041, 26)
Show SMILES CC(C)OC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@](C)(N)C1O)Oc1ccccc1 |r|
Show InChI InChI=1S/C22H32N5O8P/c1-13(2)33-19(29)14(3)26-36(31,35-15-8-6-5-7-9-15)32-12-16-18(28)22(4,24)20(34-16)27-11-10-17(23)25-21(27)30/h5-11,13-14,16,18,20,28H,12,24H2,1-4H3,(H,26,31)(H2,23,25,30)/t14-,16+,18?,20+,22+,36?/m0/s1
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US Patent
 70 -40.8n/an/an/an/an/a7.325



Merck Sharp & Dohme Corp.

US Patent


Assay Description
To measure inhibition of the enzymatic activity of the HCV NS5B RNA-dependent RNA polymerase by the nucleoside triphosphate compounds of the present ...

US Patent US9061041 (2015)


BindingDB Entry DOI: 10.7270/Q2GM862K
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV genotype 1a, isolate H))		BDBM163036
PNG
(US9061041, Compound B)
Show SMILES CC(C)OC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O)Oc1ccccc1 |r|
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US Patent
 1.50E+3 -33.2n/an/an/an/an/a7.325



Merck Sharp & Dohme Corp.

US Patent


Assay Description
To measure inhibition of the enzymatic activity of the HCV NS5B RNA-dependent RNA polymerase by the nucleoside triphosphate compounds of the present ...

US Patent US9061041 (2015)


BindingDB Entry DOI: 10.7270/Q2GM862K
More data for this
Ligand-Target Pair
Oxa40


(Acinetobacter baumannii)		BDBM92463
PNG
(Imipenem)
Show SMILES C[C@@H](O)[C@@H]1[C@H]2CC(SCCN=CN)[C@@H](N2C1=O)C(O)=O |r,w:11.11|
Show InChI InChI=1S/C12H19N3O4S/c1-6(16)9-7-4-8(20-3-2-14-5-13)10(12(18)19)15(7)11(9)17/h5-10,16H,2-4H2,1H3,(H2,13,14)(H,18,19)/t6-,7-,8?,9-,10-/m1/s1
PDB
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KEGG

UniProtKB/TrEMBL

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Article
PubMed
 3.20E+3n/an/an/an/an/an/an/an/a



York University



Assay Description
Beta-lactam compounds were assessed as competitive inhibitors using nitrocefin as a reporter substrate.

J Biol Chem 286: 37292-303 (2011)


Article DOI: 10.1074/jbc.M111.280115
BindingDB Entry DOI: 10.7270/Q2QV3K38
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV genotype 1a, isolate H))		BDBM163033
PNG
(US9061041, 24)
Show SMILES CC(C)OC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(N)[C@@H]1O)Oc1ccccc1 |r|
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US Patent
 4.70E+3 -30.4n/an/an/an/an/a7.325



Merck Sharp & Dohme Corp.

US Patent


Assay Description
To measure inhibition of the enzymatic activity of the HCV NS5B RNA-dependent RNA polymerase by the nucleoside triphosphate compounds of the present ...

US Patent US9061041 (2015)


BindingDB Entry DOI: 10.7270/Q2GM862K
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus (HCV genotype 1a, isolate H))		BDBM163035
PNG
(US9061041, 93)
Show SMILES CC(C)OC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(C#C)[C@@H]1O)Oc1ccccc1 |r|
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US Patent
 6.00E+3 -29.8n/an/an/an/an/a7.325



Merck Sharp & Dohme Corp.

US Patent


Assay Description
To measure inhibition of the enzymatic activity of the HCV NS5B RNA-dependent RNA polymerase by the nucleoside triphosphate compounds of the present ...

US Patent US9061041 (2015)


BindingDB Entry DOI: 10.7270/Q2GM862K
More data for this
Ligand-Target Pair
Protein kinase C delta type


(Homo sapiens (Human))		BDBM50324669
PNG
(CHEMBL1221600 | bistramide A)
Show SMILES CC=CC(=O)C[C@H]1CC[C@H](C)[C@H](CC(=O)NC[C@H](O)[C@H](C)C(=O)NCCC[C@H]2O[C@@]3(CCC[C@H](CC[C@H](C)\C=C(/C)[C@H](C)O)O3)CC[C@@H]2C)O1 |r,w:1.0|
Show InChI InChI=1S/C40H68N2O8/c1-8-11-32(44)23-34-17-15-27(3)37(48-34)24-38(46)42-25-35(45)30(6)39(47)41-21-10-13-36-28(4)18-20-40(50-36)19-9-12-33(49-40)16-14-26(2)22-29(5)31(7)43/h8,11,22,26-28,30-31,33-37,43,45H,9-10,12-21,23-25H2,1-7H3,(H,41,47)(H,42,46)/b11-8?,29-22+/t26-,27-,28-,30-,31-,33+,34+,35-,36+,37-,40-/m0/s1
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NCI pathway
Reactome pathway
KEGG

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 2.70E+4n/an/an/an/an/an/an/an/a



University of Chicago

Curated by ChEMBL


Assay Description
Displacement of [3H]PDBu from human recombinant PKCdelta by competitive binding assay

Nat Chem Biol 1: 383-8 (2005)


BindingDB Entry DOI: 10.7270/Q2GM87HT
More data for this
Ligand-Target Pair
Oxa40


(Acinetobacter baumannii)		BDBM50140672
PNG
((2S,5R,6R)-6-Hydroxymethyl-3,3-dimethyl-7-oxo-4-th...)
Show SMILES CC1(C)S[C@@H]2[C@H](CO)C(=O)N2[C@H]1C(O)=O
Show InChI InChI=1S/C9H13NO4S/c1-9(2)5(8(13)14)10-6(12)4(3-11)7(10)15-9/h4-5,7,11H,3H2,1-2H3,(H,13,14)/t4-,5+,7-/m1/s1
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Article
PubMed
 3.00E+4n/an/an/an/an/an/an/an/a



York University



Assay Description
Beta-lactam compounds were assessed as competitive inhibitors using nitrocefin as a reporter substrate.

J Biol Chem 286: 37292-303 (2011)


Article DOI: 10.1074/jbc.M111.280115
BindingDB Entry DOI: 10.7270/Q2QV3K38
More data for this
Ligand-Target Pair
Oxa40


(Acinetobacter baumannii)		BDBM92461
PNG
(Beta-lactam compound, 4)
Show SMILES CCCCCCC[C@@H](O)[C@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C(O)=O |r|
Show InChI InChI=1S/C16H27NO4S/c1-4-5-6-7-8-9-10(18)11-13(19)17-12(15(20)21)16(2,3)22-14(11)17/h10-12,14,18H,4-9H2,1-3H3,(H,20,21)/t10-,11-,12+,14-/m1/s1
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 4.20E+4n/an/an/an/an/an/an/an/a



York University



Assay Description
Beta-lactam compounds were assessed as competitive inhibitors using nitrocefin as a reporter substrate.

J Biol Chem 286: 37292-303 (2011)


Article DOI: 10.1074/jbc.M111.280115
BindingDB Entry DOI: 10.7270/Q2QV3K38
More data for this
Ligand-Target Pair
Oxa40


(Acinetobacter baumannii)		BDBM92464
PNG
(Carbenicillin)
Show SMILES CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](C(O)=O)c3ccccc3)C(=O)N2[C@H]1C(O)=O
Show InChI InChI=1S/C17H18N2O6S/c1-17(2)11(16(24)25)19-13(21)10(14(19)26-17)18-12(20)9(15(22)23)8-6-4-3-5-7-8/h3-7,9-11,14H,1-2H3,(H,18,20)(H,22,23)(H,24,25)/t9-,10+,11-,14+/m0/s1
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PubMed
 7.80E+4n/an/an/an/an/an/an/an/a



York University



Assay Description
Beta-lactam compounds were assessed as competitive inhibitors using nitrocefin as a reporter substrate.

J Biol Chem 286: 37292-303 (2011)


Article DOI: 10.1074/jbc.M111.280115
BindingDB Entry DOI: 10.7270/Q2QV3K38
More data for this
Ligand-Target Pair
Oxa40


(Acinetobacter baumannii)		BDBM50140671
PNG
((2S,5R,6S)-6-Hydroxymethyl-3,3-dimethyl-7-oxo-4-th...)
Show SMILES CC1(C)S[C@@H]2[C@@H](CO)C(=O)N2[C@H]1C(O)=O
Show InChI InChI=1S/C9H13NO4S/c1-9(2)5(8(13)14)10-6(12)4(3-11)7(10)15-9/h4-5,7,11H,3H2,1-2H3,(H,13,14)/t4-,5-,7+/m0/s1
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 8.30E+4n/an/an/an/an/an/an/an/a



York University



Assay Description
Beta-lactam compounds were assessed as competitive inhibitors using nitrocefin as a reporter substrate.

J Biol Chem 286: 37292-303 (2011)


Article DOI: 10.1074/jbc.M111.280115
BindingDB Entry DOI: 10.7270/Q2QV3K38
More data for this
Ligand-Target Pair
Oxa40


(Acinetobacter baumannii)		BDBM92462
PNG
(Beta-lactam compound, 3)
Show SMILES CCCCCCC[C@@H](O)[C@@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C(O)=O |r|
Show InChI InChI=1S/C16H27NO4S/c1-4-5-6-7-8-9-10(18)11-13(19)17-12(15(20)21)16(2,3)22-14(11)17/h10-12,14,18H,4-9H2,1-3H3,(H,20,21)/t10-,11+,12+,14-/m1/s1
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 4.04E+5n/an/an/an/an/an/an/an/a



York University



Assay Description
Beta-lactam compounds were assessed as competitive inhibitors using nitrocefin as a reporter substrate.

J Biol Chem 286: 37292-303 (2011)


Article DOI: 10.1074/jbc.M111.280115
BindingDB Entry DOI: 10.7270/Q2QV3K38
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human)-Rattus norvegicus)		BDBM437915
PNG
((2S)-3-(5-fluorobenzofuran-2- yl)sulfonyl-N-[[5-fl...)
Show SMILES Fc1ccc2oc(cc2c1)S(=O)(=O)N1C2CC(C2)[C@H]1C(=O)NCc1cc(c(F)cn1)-c1cnc(nc1)C(F)(F)F |r,wU:18.22,(-11.5,-4.47,;-10.55,-3.26,;-11.13,-1.83,;-10.18,-.62,;-8.66,-.83,;-7.48,.16,;-6.17,-.66,;-6.54,-2.15,;-8.08,-2.26,;-9.03,-3.48,;-4.74,-.08,;-4.17,-1.51,;-3.22,-.3,;-4.53,1.44,;-5.64,2.51,;-4.96,3.9,;-3.44,3.68,;-4.1,2.51,;-3.17,2.16,;-1.84,1.39,;-1.84,-.15,;-.5,2.16,;.83,1.39,;2.17,2.16,;3.5,1.39,;4.83,2.16,;4.83,3.7,;6.17,4.47,;3.5,4.47,;2.17,3.7,;6.17,1.39,;6.17,-.15,;7.5,-.92,;8.83,-.15,;8.83,1.39,;7.5,2.16,;10.17,-.92,;11.5,-.15,;10.17,-2.46,;11.5,-1.69,)|
Show InChI InChI=1S/C25H18F5N5O4S/c26-15-1-2-20-12(3-15)6-21(39-20)40(37,38)35-17-4-13(5-17)22(35)23(36)32-10-16-7-18(19(27)11-31-16)14-8-33-24(34-9-14)25(28,29)30/h1-3,6-9,11,13,17,22H,4-5,10H2,(H,32,36)/t13?,17?,22-/m0/s1
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US Patent
n/an/a 1.08n/an/an/an/an/an/a



Genentech, Inc.

US Patent


Assay Description
IC50 (effective concentration) of compounds on the human and rat TRPA1 channels were determined using a FLIPR Tetra instrument. CHO cells expressing ...

US Patent US10597383 (2020)


BindingDB Entry DOI: 10.7270/Q2348PF2
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human)-Rattus norvegicus)		BDBM437925
PNG
((2S)-3-(4- fluorophenyl)sulfonyl-N-[[2- (trifluoro...)
Show SMILES Fc1ccc(cc1)S(=O)(=O)N1C2CC(C2)[C@H]1C(=O)NCc1cc(nc(n1)C(F)(F)F)-c1cnc(nc1)C(F)(F)F |r,wU:15.18,(-10.63,-5.46,;-9.29,-4.69,;-9.29,-3.15,;-7.96,-2.38,;-6.62,-3.15,;-6.62,-4.69,;-7.96,-5.46,;-5.29,-2.38,;-4.52,-3.71,;-3.75,-2.38,;-5.29,-.84,;-6.54,.07,;-6.06,1.53,;-4.52,1.53,;-5,.07,;-4.04,.07,;-2.71,-.7,;-2.71,-2.24,;-1.38,.07,;-.04,-.7,;1.29,.07,;2.62,-.7,;3.96,.07,;3.96,1.61,;2.62,2.38,;1.29,1.61,;2.62,3.92,;2.62,5.46,;4.16,3.92,;1.08,3.92,;5.29,-.7,;5.29,-2.24,;6.62,-3.01,;7.96,-2.24,;7.96,-.7,;6.62,.07,;9.29,-3.01,;10.06,-1.68,;8.52,-4.35,;10.63,-3.78,)|
Show InChI InChI=1S/C23H17F7N6O3S/c24-13-1-3-16(4-2-13)40(38,39)36-15-5-11(6-15)18(36)19(37)31-10-14-7-17(35-21(34-14)23(28,29)30)12-8-32-20(33-9-12)22(25,26)27/h1-4,7-9,11,15,18H,5-6,10H2,(H,31,37)/t11?,15?,18-/m0/s1
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n/an/a 1.18n/an/an/an/an/an/a



Genentech, Inc.

US Patent


Assay Description
IC50 (effective concentration) of compounds on the human and rat TRPA1 channels were determined using a FLIPR Tetra instrument. CHO cells expressing ...

US Patent US10597383 (2020)


BindingDB Entry DOI: 10.7270/Q2348PF2
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human)-Rattus norvegicus)		BDBM437848
PNG
((2S)-N-[[5-chloro-2-[2- (trifluoromethyl)pyrimidin...)
Show SMILES Fc1ccc(cc1F)S(=O)(=O)N1C2CC(C2)[C@H]1C(=O)NCc1cc(ncc1Cl)-c1cnc(nc1)C(F)(F)F |r,wU:16.19,(-10.98,-3.25,;-9.55,-2.67,;-8.34,-3.62,;-6.91,-3.04,;-6.69,-1.52,;-7.91,-.57,;-9.34,-1.15,;-10.55,-.2,;-5.27,-.94,;-4.69,-2.37,;-3.74,-1.15,;-5.05,.59,;-6.16,1.66,;-5.48,3.04,;-3.96,2.83,;-4.62,1.66,;-3.69,1.31,;-2.36,.54,;-2.36,-1,;-1.03,1.31,;.31,.54,;1.64,1.31,;2.98,.54,;4.31,1.31,;4.31,2.85,;2.98,3.62,;1.64,2.85,;.31,3.62,;5.64,.54,;5.64,-1,;6.98,-1.77,;8.31,-1,;8.31,.54,;6.98,1.31,;9.64,-1.77,;10.98,-1,;9.64,-3.31,;10.98,-2.54,)|
Show InChI InChI=1S/C23H17ClF5N5O3S/c24-16-10-30-19(13-8-32-22(33-9-13)23(27,28)29)5-12(16)7-31-21(35)20-11-3-14(4-11)34(20)38(36,37)15-1-2-17(25)18(26)6-15/h1-2,5-6,8-11,14,20H,3-4,7H2,(H,31,35)/t11?,14?,20-/m0/s1
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n/an/a 1.55n/an/an/an/an/an/a



Genentech, Inc.

US Patent


Assay Description
IC50 (effective concentration) of compounds on the human and rat TRPA1 channels were determined using a FLIPR Tetra instrument. CHO cells expressing ...

US Patent US10597383 (2020)


BindingDB Entry DOI: 10.7270/Q2348PF2
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human)-Rattus norvegicus)		BDBM437932
PNG
((2S)-3-(5-fluorobenzofuran-2- yl)sulfonyl-N-[[5- (...)
Show SMILES Fc1ccc2oc(cc2c1)S(=O)(=O)N1C2CC(C2)[C@H]1C(=O)NCc1cc(ncc1C(F)(F)F)-c1cnc(nc1)C(F)(F)F |r,wU:18.22,(-11.5,-5.24,;-10.55,-4.03,;-11.13,-2.6,;-10.18,-1.39,;-8.66,-1.6,;-7.48,-.61,;-6.17,-1.43,;-6.54,-2.92,;-8.08,-3.03,;-9.03,-4.25,;-4.74,-.85,;-4.17,-2.28,;-3.22,-1.07,;-4.53,.67,;-5.64,1.74,;-4.96,3.13,;-3.44,2.91,;-4.1,1.74,;-3.17,1.39,;-1.84,.62,;-1.84,-.92,;-.5,1.39,;.83,.62,;2.17,1.39,;3.5,.62,;4.83,1.39,;4.83,2.93,;3.5,3.7,;2.17,2.93,;.83,3.7,;.83,5.24,;-.5,2.93,;-.5,4.47,;6.17,.62,;6.17,-.92,;7.5,-1.69,;8.83,-.92,;8.83,.62,;7.5,1.39,;10.17,-1.69,;11.5,-.92,;10.17,-3.23,;11.5,-2.46,)|
Show InChI InChI=1S/C26H18F7N5O4S/c27-16-1-2-20-12(3-16)7-21(42-20)43(40,41)38-17-4-13(5-17)22(38)23(39)35-8-14-6-19(34-11-18(14)25(28,29)30)15-9-36-24(37-10-15)26(31,32)33/h1-3,6-7,9-11,13,17,22H,4-5,8H2,(H,35,39)/t13?,17?,22-/m0/s1
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n/an/a 1.85n/an/an/an/an/an/a



Genentech, Inc.

US Patent


Assay Description
IC50 (effective concentration) of compounds on the human and rat TRPA1 channels were determined using a FLIPR Tetra instrument. CHO cells expressing ...

US Patent US10597383 (2020)


BindingDB Entry DOI: 10.7270/Q2348PF2
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human)-Rattus norvegicus)		BDBM437842
PNG
((2S)-N-[[2-cyclopropyl-6-[2- (trifluoromethyl)pyri...)
Show SMILES Fc1ccc(cc1)S(=O)(=O)N1C2CC(C2)[C@H]1C(=O)NCc1cc(nc(n1)C1CC1)-c1cnc(nc1)C(F)(F)F |r,wU:15.18,(-10.98,-4.68,;-9.55,-4.11,;-9.34,-2.58,;-7.91,-2.01,;-6.69,-2.95,;-6.91,-4.48,;-8.34,-5.06,;-5.27,-2.38,;-4.69,-3.8,;-3.74,-2.59,;-5.05,-.85,;-6.16,.22,;-5.48,1.6,;-3.96,1.39,;-4.62,.22,;-3.69,-.13,;-2.36,-.9,;-2.36,-2.44,;-1.03,-.13,;.31,-.9,;1.64,-.13,;2.98,-.9,;4.31,-.13,;4.31,1.41,;2.98,2.18,;1.64,1.41,;2.98,3.72,;3.75,5.06,;2.21,5.06,;5.64,-.9,;5.64,-2.44,;6.98,-3.21,;8.31,-2.44,;8.31,-.9,;6.98,-.13,;9.64,-3.21,;10.98,-2.44,;9.64,-4.75,;10.98,-3.98,)|
Show InChI InChI=1S/C25H22F4N6O3S/c26-16-3-5-19(6-4-16)39(37,38)35-18-7-14(8-18)21(35)23(36)30-12-17-9-20(34-22(33-17)13-1-2-13)15-10-31-24(32-11-15)25(27,28)29/h3-6,9-11,13-14,18,21H,1-2,7-8,12H2,(H,30,36)/t14?,18?,21-/m0/s1
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n/an/a 2.15n/an/an/an/an/an/a



Genentech, Inc.

US Patent


Assay Description
IC50 (effective concentration) of compounds on the human and rat TRPA1 channels were determined using a FLIPR Tetra instrument. CHO cells expressing ...

US Patent US10597383 (2020)


BindingDB Entry DOI: 10.7270/Q2348PF2
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human)-Rattus norvegicus)		BDBM437894
PNG
((2S)-3-(4- fluorophenyl)sulfonyl-N-[[5- (trifluoro...)
Show SMILES Fc1ccc(cc1)S(=O)(=O)N1C2CC(C2)[C@H]1C(=O)NCc1cc(ncc1C(F)(F)F)-c1cnc(nc1)C(F)(F)F |r,wU:15.18,(-10.98,-4.02,;-9.55,-3.44,;-9.34,-1.92,;-7.91,-1.34,;-6.69,-2.29,;-6.91,-3.81,;-8.34,-4.39,;-5.27,-1.71,;-4.69,-3.14,;-3.74,-1.92,;-5.05,-.18,;-6.16,.89,;-5.48,2.27,;-3.96,2.06,;-4.62,.89,;-3.69,.54,;-2.36,-.23,;-2.36,-1.77,;-1.03,.54,;.31,-.23,;1.64,.54,;2.98,-.23,;4.31,.54,;4.31,2.08,;2.98,2.85,;1.64,2.08,;.31,2.85,;-1.03,2.08,;.31,4.39,;-1.03,3.62,;5.64,-.23,;5.64,-1.77,;6.98,-2.54,;8.31,-1.77,;8.31,-.23,;6.98,.54,;9.64,-2.54,;10.98,-1.77,;9.64,-4.08,;10.98,-3.31,)|
Show InChI InChI=1S/C24H18F7N5O3S/c25-15-1-3-17(4-2-15)40(38,39)36-16-5-12(6-16)20(36)21(37)33-8-13-7-19(32-11-18(13)23(26,27)28)14-9-34-22(35-10-14)24(29,30)31/h1-4,7,9-12,16,20H,5-6,8H2,(H,33,37)/t12?,16?,20-/m0/s1
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n/an/a 2.61n/an/an/an/an/an/a



Genentech, Inc.

US Patent


Assay Description
IC50 (effective concentration) of compounds on the human and rat TRPA1 channels were determined using a FLIPR Tetra instrument. CHO cells expressing ...

US Patent US10597383 (2020)


BindingDB Entry DOI: 10.7270/Q2348PF2
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human)-Rattus norvegicus)		BDBM437854
PNG
((2S)-3-(4- fluorophenyl)sulfonyl-N-[[5- (trifluoro...)
Show SMILES Fc1ccc(cc1)S(=O)(=O)N1C2CC(C2)[C@H]1C(=O)NCc1cc(ncc1OC(F)(F)F)-c1cnc(nc1)C(F)(F)F |r,wU:15.18,(-10.98,-4.79,;-9.55,-4.21,;-9.34,-2.69,;-7.91,-2.11,;-6.69,-3.06,;-6.91,-4.58,;-8.34,-5.16,;-5.27,-2.48,;-4.69,-3.91,;-3.74,-2.69,;-5.05,-.95,;-6.16,.12,;-5.48,1.5,;-3.96,1.29,;-4.62,.12,;-3.69,-.23,;-2.36,-1,;-2.36,-2.54,;-1.03,-.23,;.31,-1,;1.64,-.23,;2.98,-1,;4.31,-.23,;4.31,1.31,;2.98,2.08,;1.64,1.31,;.31,2.08,;.31,3.62,;1.64,4.39,;.31,5.16,;-1.03,4.39,;5.64,-1,;5.64,-2.54,;6.98,-3.31,;8.31,-2.54,;8.31,-1,;6.98,-.23,;9.64,-3.31,;10.98,-2.54,;9.64,-4.85,;10.98,-4.08,)|
Show InChI InChI=1S/C24H18F7N5O4S/c25-15-1-3-17(4-2-15)41(38,39)36-16-5-12(6-16)20(36)21(37)33-8-13-7-18(32-11-19(13)40-24(29,30)31)14-9-34-22(35-10-14)23(26,27)28/h1-4,7,9-12,16,20H,5-6,8H2,(H,33,37)/t12?,16?,20-/m0/s1
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n/an/a 2.77n/an/an/an/an/an/a



Genentech, Inc.

US Patent


Assay Description
IC50 (effective concentration) of compounds on the human and rat TRPA1 channels were determined using a FLIPR Tetra instrument. CHO cells expressing ...

US Patent US10597383 (2020)


BindingDB Entry DOI: 10.7270/Q2348PF2
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))		BDBM535104
PNG
(Preparation of (1S,2S,5R)—N-(2-fluoro-5-(2-(triflu...)
Show SMILES Fc1ccc(cc1)S(=O)(=O)N1C[C@@H]2C[C@@H]2[C@H]1C(=O)NCc1cc(ccc1F)-c1cnc(nc1)C(F)(F)F |r|
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n/an/a 3n/an/an/an/an/an/a


TBA

Assay Description
IC50s (effective concentration) of compounds on the human and rat TRPA1 channels were determined using a FLIPR Tetra instrument. CHO cells expressing...

Citation and Details

BindingDB Entry DOI: 10.7270/Q25T3PPT
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human)-Rattus norvegicus)		BDBM437955
PNG
((2S)-N-[[2-cyclopropyl-6-[2- (trifluoromethyl)pyri...)
Show SMILES Fc1ccc(cc1)S(=O)(=O)N1C2CC(C2)[C@H]1C(=O)NCc1cc(nc(c1)-c1cnc(nc1)C(F)(F)F)C1CC1 |r,wU:15.18,(-10.63,-5.35,;-9.29,-4.58,;-9.29,-3.04,;-7.96,-2.27,;-6.62,-3.04,;-6.62,-4.58,;-7.96,-5.35,;-5.29,-2.27,;-4.52,-3.61,;-3.75,-2.27,;-5.29,-.73,;-6.54,.17,;-6.06,1.64,;-4.52,1.64,;-5,.17,;-4.04,.17,;-2.71,-.6,;-2.71,-2.14,;-1.38,.17,;-.04,-.6,;1.29,.17,;1.29,1.71,;2.62,2.48,;3.96,1.71,;3.96,.17,;2.62,-.6,;5.29,-.6,;5.29,-2.14,;6.62,-2.91,;7.96,-2.14,;7.96,-.6,;6.62,.17,;9.29,-2.91,;10.06,-1.58,;8.52,-4.24,;10.63,-3.68,;2.62,4.02,;3.39,5.35,;1.85,5.35,)|
Show InChI InChI=1S/C26H23F4N5O3S/c27-18-3-5-20(6-4-18)39(37,38)35-19-9-16(10-19)23(35)24(36)31-11-14-7-21(15-1-2-15)34-22(8-14)17-12-32-25(33-13-17)26(28,29)30/h3-8,12-13,15-16,19,23H,1-2,9-11H2,(H,31,36)/t16?,19?,23-/m0/s1
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Genentech, Inc.

US Patent


Assay Description
IC50 (effective concentration) of compounds on the human and rat TRPA1 channels were determined using a FLIPR Tetra instrument. CHO cells expressing ...

US Patent US10597383 (2020)


BindingDB Entry DOI: 10.7270/Q2348PF2
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human)-Rattus norvegicus)		BDBM437851
PNG
((2S)-N-[[5-bromo-2-[2- (trifluoromethyl)pyrimidin-...)
Show SMILES Fc1ccc(cc1)S(=O)(=O)N1C2CC(C2)[C@H]1C(=O)NCc1cc(ncc1Br)-c1cnc(nc1)C(F)(F)F |r,wU:15.18,(-10.98,-3.25,;-9.55,-2.67,;-9.34,-1.15,;-7.91,-.57,;-6.69,-1.52,;-6.91,-3.04,;-8.34,-3.62,;-5.27,-.94,;-4.69,-2.37,;-3.74,-1.15,;-5.05,.59,;-6.16,1.66,;-5.48,3.04,;-3.96,2.83,;-4.62,1.66,;-3.69,1.31,;-2.36,.54,;-2.36,-1,;-1.03,1.31,;.31,.54,;1.64,1.31,;2.98,.54,;4.31,1.31,;4.31,2.85,;2.98,3.62,;1.64,2.85,;.31,3.62,;5.64,.54,;5.64,-1,;6.98,-1.77,;8.31,-1,;8.31,.54,;6.98,1.31,;9.64,-1.77,;10.98,-1,;9.64,-3.31,;10.98,-2.54,)|
Show InChI InChI=1S/C23H18BrF4N5O3S/c24-18-11-29-19(14-9-31-22(32-10-14)23(26,27)28)7-13(18)8-30-21(34)20-12-5-16(6-12)33(20)37(35,36)17-3-1-15(25)2-4-17/h1-4,7,9-12,16,20H,5-6,8H2,(H,30,34)/t12?,16?,20-/m0/s1
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n/an/a 3.82n/an/an/an/an/an/a



Genentech, Inc.

US Patent


Assay Description
IC50 (effective concentration) of compounds on the human and rat TRPA1 channels were determined using a FLIPR Tetra instrument. CHO cells expressing ...

US Patent US10597383 (2020)


BindingDB Entry DOI: 10.7270/Q2348PF2
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))		BDBM535107
PNG
(Preparation of (2S,5S)-1-(4-fluorophenylsulfonyl)-...)
Show SMILES C[C@H]1CC[C@H](N1S(=O)(=O)c1ccc(F)cc1)C(=O)NCc1ccnc(c1)-c1cnc(nc1)C(F)(F)F |r|
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TBA

Assay Description
IC50s (effective concentration) of compounds on the human and rat TRPA1 channels were determined using a FLIPR Tetra instrument. CHO cells expressing...

Citation and Details

BindingDB Entry DOI: 10.7270/Q25T3PPT
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))		BDBM535018
PNG
(Preparation of (2R,3S)-3-fluoro-N-([3-fluoro-5-[5-...)
Show SMILES F[C@H]1CCN([C@@H]1C(=O)NCc1cc(F)cc(c1)-c1cnc(cn1)C(F)(F)F)S(=O)(=O)c1ccc(F)cc1 |r|
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TBA

Assay Description
IC50s (effective concentration) of compounds on the human and rat TRPA1 channels were determined using a FLIPR Tetra instrument. CHO cells expressing...

Citation and Details

BindingDB Entry DOI: 10.7270/Q25T3PPT
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))		BDBM535079
PNG
(Preparation of (2S,4R)—N-[[2-chloro-5-[2-(trifluor...)
Show SMILES F[C@@H]1C[C@H](N(C1)S(=O)(=O)c1ccc(F)cc1)C(=O)NCc1cc(ccc1Cl)-c1cnc(nc1)C(F)(F)F |r|
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TBA

Assay Description
IC50s (effective concentration) of compounds on the human and rat TRPA1 channels were determined using a FLIPR Tetra instrument. CHO cells expressing...

Citation and Details

BindingDB Entry DOI: 10.7270/Q25T3PPT
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human)-Rattus norvegicus)		BDBM437976
PNG
((2S)-3-(4- fluorophenyl)sulfonyl-N-[[2- (2,2,2-tri...)
Show SMILES Fc1ccc(cc1)S(=O)(=O)N1C2CC(C2)[C@H]1C(=O)NCc1cc(nc(OCC(F)(F)F)n1)-c1cnc(nc1)C(F)(F)F |r,wU:15.18,(-10.63,-6.61,;-9.29,-5.84,;-9.29,-4.3,;-7.96,-3.53,;-6.62,-4.3,;-6.62,-5.84,;-7.96,-6.61,;-5.29,-3.53,;-4.52,-4.87,;-3.75,-3.53,;-5.29,-1.99,;-6.54,-1.09,;-6.06,.38,;-4.52,.38,;-5,-1.09,;-4.04,-1.09,;-2.71,-1.86,;-2.71,-3.4,;-1.38,-1.09,;-.04,-1.86,;1.29,-1.09,;2.62,-1.86,;3.96,-1.09,;3.96,.45,;2.62,1.22,;2.62,2.76,;1.29,3.53,;1.29,5.07,;1.29,6.61,;2.83,5.07,;-.25,5.07,;1.29,.45,;5.29,-1.86,;5.29,-3.4,;6.62,-4.17,;7.96,-3.4,;7.96,-1.86,;6.62,-1.09,;9.29,-4.17,;10.06,-2.83,;8.52,-5.5,;10.63,-4.94,)|
Show InChI InChI=1S/C24H19F7N6O4S/c25-14-1-3-17(4-2-14)42(39,40)37-16-5-12(6-16)19(37)20(38)32-10-15-7-18(36-22(35-15)41-11-23(26,27)28)13-8-33-21(34-9-13)24(29,30)31/h1-4,7-9,12,16,19H,5-6,10-11H2,(H,32,38)/t12?,16?,19-/m0/s1
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Genentech, Inc.

US Patent


Assay Description
IC50 (effective concentration) of compounds on the human and rat TRPA1 channels were determined using a FLIPR Tetra instrument. CHO cells expressing ...

US Patent US10597383 (2020)


BindingDB Entry DOI: 10.7270/Q2348PF2
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human)-Rattus norvegicus)		BDBM437802
PNG
((2S)-N-[[2-chloro-6-[2- (trifluoromethyl)pyrimidin...)
Show SMILES Fc1ccc(cc1)S(=O)(=O)N1C2CC(C2)[C@H]1C(=O)NCc1cc(Cl)nc(c1)-c1cnc(nc1)C(F)(F)F |r,wU:15.18,(-10.98,-4.02,;-9.55,-3.44,;-9.34,-1.92,;-7.91,-1.34,;-6.69,-2.29,;-6.91,-3.81,;-8.34,-4.39,;-5.27,-1.71,;-4.69,-3.14,;-3.74,-1.92,;-5.05,-.18,;-6.16,.89,;-5.48,2.27,;-3.96,2.06,;-4.62,.89,;-3.69,.54,;-2.36,-.23,;-2.36,-1.77,;-1.03,.54,;.31,-.23,;1.64,.54,;1.64,2.08,;2.98,2.85,;2.98,4.39,;4.31,2.08,;4.31,.54,;2.98,-.23,;5.64,-.23,;5.64,-1.77,;6.98,-2.54,;8.31,-1.77,;8.31,-.23,;6.98,.54,;9.64,-2.54,;10.98,-1.77,;9.64,-4.08,;10.98,-3.31,)|
Show InChI InChI=1S/C23H18ClF4N5O3S/c24-19-6-12(5-18(32-19)14-10-30-22(31-11-14)23(26,27)28)9-29-21(34)20-13-7-16(8-13)33(20)37(35,36)17-3-1-15(25)2-4-17/h1-6,10-11,13,16,20H,7-9H2,(H,29,34)/t13?,16?,20-/m0/s1
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n/an/a 4.64n/an/an/an/an/an/a



Genentech, Inc.

US Patent


Assay Description
IC50 (effective concentration) of compounds on the human and rat TRPA1 channels were determined using a FLIPR Tetra instrument. CHO cells expressing ...

US Patent US10597383 (2020)


BindingDB Entry DOI: 10.7270/Q2348PF2
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human)-Rattus norvegicus)		BDBM437920
PNG
((2S)-3-(4- fluorophenyl)sulfonyl-N-[[3- (trifluoro...)
Show SMILES Fc1ccc(cc1)S(=O)(=O)N1C2CC(C2)[C@H]1C(=O)NCc1cn(nc1C(F)(F)F)-c1cnc(nc1)C(F)(F)F |r,wU:15.18,(-10.99,-4.62,;-9.66,-3.85,;-9.66,-2.31,;-8.33,-1.54,;-6.99,-2.31,;-6.99,-3.85,;-8.33,-4.62,;-5.66,-1.54,;-4.89,-2.87,;-4.12,-1.54,;-5.66,0,;-6.91,.91,;-6.43,2.37,;-4.89,2.37,;-5.37,.91,;-4.41,.91,;-3.08,.14,;-3.08,-1.4,;-1.75,.91,;-.41,.14,;.92,.91,;2.33,.28,;3.36,1.43,;2.59,2.76,;1.08,2.44,;-.06,3.47,;-1.21,4.5,;.97,4.62,;-1.09,2.33,;4.89,1.27,;5.48,-.16,;7,-.36,;7.94,.86,;7.36,2.28,;5.83,2.49,;9.47,.65,;10.99,.45,;9.67,2.18,;9.26,-.87,)|
Show InChI InChI=1S/C22H17F7N6O3S/c23-13-1-3-16(4-2-13)39(37,38)35-14-5-11(6-14)17(35)19(36)30-7-12-10-34(33-18(12)21(24,25)26)15-8-31-20(32-9-15)22(27,28)29/h1-4,8-11,14,17H,5-7H2,(H,30,36)/t11?,14?,17-/m0/s1
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n/an/a 4.84n/an/an/an/an/an/a



Genentech, Inc.

US Patent


Assay Description
IC50 (effective concentration) of compounds on the human and rat TRPA1 channels were determined using a FLIPR Tetra instrument. CHO cells expressing ...

US Patent US10597383 (2020)


BindingDB Entry DOI: 10.7270/Q2348PF2
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase/endoribonuclease IRE1


(Homo sapiens (Human))		BDBM111376
PNG
(US8614253, 32-12 | US8614253, 33-3 | US9241942, 33...)
Show SMILES CN1CCN(CC1)C(=O)c1ccc(s1)-c1ccc2c(C=O)c(O)ccc2c1
Show InChI InChI=1S/C21H20N2O3S/c1-22-8-10-23(11-9-22)21(26)20-7-6-19(27-20)15-2-4-16-14(12-15)3-5-18(25)17(16)13-24/h2-7,12-13,25H,8-11H2,1H3
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n/an/a 5n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of IRE1 in human RPMI 8226 cells assessed as reduction in XBP1 splicing incubated for 3 hrs by RT-PCR method

Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01177
BindingDB Entry DOI: 10.7270/Q2DB85MZ
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))		BDBM535098
PNG
(Preparation of (2S,4R)-4-fluoro-N-((4-fluoro-4R...)
Show SMILES F[C@@H]1C[C@H](N(C1)S(=O)(=O)c1ccc(F)cc1)C(=O)NCc1cc(ccc1F)-c1ccc(cc1)C(F)(F)F |r|
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n/an/a 5n/an/an/an/an/an/a


TBA

Assay Description
IC50s (effective concentration) of compounds on the human and rat TRPA1 channels were determined using a FLIPR Tetra instrument. CHO cells expressing...

Citation and Details

BindingDB Entry DOI: 10.7270/Q25T3PPT
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))		BDBM50263547
PNG
(CHEMBL4077957 | US11236046, Example 41)
Show SMILES C[C@H]1CC[C@H](N1S(=O)(=O)c1ccc(F)cc1)C(=O)NCc1cc(ncn1)-c1ccc(nc1)C(F)(F)F |r|
Show InChI InChI=1S/C23H21F4N5O3S/c1-14-2-8-20(32(14)36(34,35)18-6-4-16(24)5-7-18)22(33)29-12-17-10-19(31-13-30-17)15-3-9-21(28-11-15)23(25,26)27/h3-7,9-11,13-14,20H,2,8,12H2,1H3,(H,29,33)/t14-,20-/m0/s1
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n/an/a 5n/an/an/an/an/an/a


TBA

Assay Description
IC50s (effective concentration) of compounds on the human and rat TRPA1 channels were determined using a FLIPR Tetra instrument. CHO cells expressing...

Citation and Details

BindingDB Entry DOI: 10.7270/Q25T3PPT
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))		BDBM50263509
PNG
(CHEMBL4103545)
Show SMILES C[C@H]1[C@H](F)C[C@H](N1S(=O)(=O)c1ccc(F)cc1)C(=O)NCc1cc(ncc1Cl)-c1cnc(nc1)C(F)(F)F |r|
Show InChI InChI=1S/C23H19ClF5N5O3S/c1-12-18(26)7-20(34(12)38(36,37)16-4-2-15(25)3-5-16)21(35)31-8-13-6-19(30-11-17(13)24)14-9-32-22(33-10-14)23(27,28)29/h2-6,9-12,18,20H,7-8H2,1H3,(H,31,35)/t12-,18+,20-/m0/s1
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n/an/a 5n/an/an/an/an/an/a



Pharmaron-Beijing Co. Ltd. , 6 Taihe Road, BDA , Beijing 100176 , P. R. China.

Curated by ChEMBL


Assay Description
Inhibition of human TRPA1 expressed in HEK293 cells assessed as inhibition of cinnamaldehyde-induced Ca2+ influx preincubated for 20 mins followed by...

J Med Chem 61: 3641-3659 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00117
BindingDB Entry DOI: 10.7270/Q2VX0JZV
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))		BDBM50263528
PNG
(CHEMBL4079886)
Show SMILES C[C@H]1[C@H](F)C[C@H](N1S(=O)(=O)c1ccc(F)cc1)C(=O)NCc1cc(nc(n1)C1CC1)-c1cnc(nc1)C(F)(F)F |r|
Show InChI InChI=1S/C25H23F5N6O3S/c1-13-19(27)9-21(36(13)40(38,39)18-6-4-16(26)5-7-18)23(37)31-12-17-8-20(35-22(34-17)14-2-3-14)15-10-32-24(33-11-15)25(28,29)30/h4-8,10-11,13-14,19,21H,2-3,9,12H2,1H3,(H,31,37)/t13-,19+,21-/m0/s1
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Pharmaron-Beijing Co. Ltd. , 6 Taihe Road, BDA , Beijing 100176 , P. R. China.

Curated by ChEMBL


Assay Description
Inhibition of human TRPA1 expressed in HEK293 cells assessed as inhibition of cinnamaldehyde-induced Ca2+ influx preincubated for 20 mins followed by...

J Med Chem 61: 3641-3659 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00117
BindingDB Entry DOI: 10.7270/Q2VX0JZV
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))		BDBM534977
PNG
((2S,4R)-4-fluoro-1-(4- fluorophenyl)sulfonyl-N-[[2...)
Show SMILES Oc1cc(ccc1-c1cc(CNC(=O)[C@@H]2C[C@@H](F)CN2S(=O)(=O)c2ccc(F)cc2)ccn1)C(F)(F)F |r|
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TBA

Assay Description
IC50s (effective concentration) of compounds on the human and rat TRPA1 channels were determined using a FLIPR Tetra instrument. CHO cells expressing...

Citation and Details

BindingDB Entry DOI: 10.7270/Q25T3PPT
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))		BDBM462050
PNG
(N-((1R,2S)-2-((4- fluorophenyl)sulfonyl)cyclobutyl...)
Show SMILES COc1nn(cc1CC(=O)N[C@@H]1CC[C@@H]1S(=O)(=O)c1ccc(F)cc1)-c1ccc(cc1)C(F)(F)F |r|
Show InChI InChI=1S/C23H21F4N3O4S/c1-34-22-14(13-30(29-22)17-6-2-15(3-7-17)23(25,26)27)12-21(31)28-19-10-11-20(19)35(32,33)18-8-4-16(24)5-9-18/h2-9,13,19-20H,10-12H2,1H3,(H,28,31)/t19-,20+/m1/s1
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n/an/a 5.20n/an/an/an/an/an/a



Genentech, Inc.

US Patent


Assay Description
IC50 values (effective concentration) of compounds on the human and rat TRPA1 channels were determined using a FLIPR Tetra instrument. CHO cells expr...

US Patent US10766878 (2020)


BindingDB Entry DOI: 10.7270/Q2GM8BC8
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))		BDBM462050
PNG
(N-((1R,2S)-2-((4- fluorophenyl)sulfonyl)cyclobutyl...)
Show SMILES COc1nn(cc1CC(=O)N[C@@H]1CC[C@@H]1S(=O)(=O)c1ccc(F)cc1)-c1ccc(cc1)C(F)(F)F |r|
Show InChI InChI=1S/C23H21F4N3O4S/c1-34-22-14(13-30(29-22)17-6-2-15(3-7-17)23(25,26)27)12-21(31)28-19-10-11-20(19)35(32,33)18-8-4-16(24)5-9-18/h2-9,13,19-20H,10-12H2,1H3,(H,28,31)/t19-,20+/m1/s1
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n/an/a 5.20n/an/an/an/an/an/a



Genentech, Inc.

US Patent


Assay Description
IC50 values (effective concentration) of compounds on the human and rat TRPA1 channels were determined using a FLIPR Tetra instrument. CHO cells expr...

US Patent US10766878 (2020)


BindingDB Entry DOI: 10.7270/Q2GM8BC8
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))		BDBM535108
PNG
(Preparation of (2S,4R)-4-fluoro-N-(2-fluoro-5-(2-(...)
Show SMILES C[C@@]1(F)C[C@H](N(C1)S(=O)(=O)c1ccc(F)cc1)C(=O)NCc1cc(ccc1F)-c1cnc(nc1)C(F)(F)F |r|
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n/an/a 6n/an/an/an/an/an/a


TBA

Assay Description
IC50s (effective concentration) of compounds on the human and rat TRPA1 channels were determined using a FLIPR Tetra instrument. CHO cells expressing...

Citation and Details

BindingDB Entry DOI: 10.7270/Q25T3PPT
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human)-Rattus norvegicus)		BDBM437862
PNG
((2S)-3-(4- fluorophenyl)sulfonyl-N-[[2- fluoro-5-[...)
Show SMILES Fc1ccc(cc1)S(=O)(=O)N1C2CC(C2)[C@H]1C(=O)NCc1cc(ccc1F)-c1ccc(nc1)C(F)(F)F |r,wU:15.18,(-11.13,-2.88,;-9.66,-2.41,;-9.34,-.9,;-7.88,-.42,;-6.73,-1.45,;-7.05,-2.96,;-8.52,-3.44,;-5.27,-.98,;-4.87,-2.47,;-3.73,-.98,;-4.95,.53,;-5.98,1.67,;-5.21,3.01,;-3.7,2.69,;-4.45,1.54,;-3.54,1.15,;-2.21,.38,;-2.21,-1.16,;-.88,1.15,;.46,.38,;1.79,1.15,;3.13,.38,;4.46,1.15,;4.46,2.69,;3.13,3.46,;1.79,2.69,;.46,3.47,;5.79,.38,;7.13,1.15,;8.46,.38,;8.46,-1.16,;7.13,-1.93,;5.79,-1.16,;9.79,-1.93,;11.13,-1.16,;9.79,-3.47,;11.13,-2.7,)|
Show InChI InChI=1S/C25H20F5N3O3S/c26-18-3-5-20(6-4-18)37(35,36)33-19-10-16(11-19)23(33)24(34)32-13-17-9-14(1-7-21(17)27)15-2-8-22(31-12-15)25(28,29)30/h1-9,12,16,19,23H,10-11,13H2,(H,32,34)/t16?,19?,23-/m0/s1
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n/an/a 6.06n/an/an/an/an/an/a



Genentech, Inc.

US Patent


Assay Description
IC50 (effective concentration) of compounds on the human and rat TRPA1 channels were determined using a FLIPR Tetra instrument. CHO cells expressing ...

US Patent US10597383 (2020)


BindingDB Entry DOI: 10.7270/Q2348PF2
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human)-Rattus norvegicus)		BDBM437845
PNG
((2S)-N-[[5-chloro-4-[2- (trifluoromethyl)pyrimidin...)
Show SMILES Fc1ccc(cc1)S(=O)(=O)N1C2CC(C2)[C@H]1C(=O)NCc1cc(ncc1Cl)-c1cnc(nc1)C(F)(F)F |r,wU:15.18,(-10.98,-3.25,;-9.55,-2.67,;-9.34,-1.15,;-7.91,-.57,;-6.69,-1.52,;-6.91,-3.04,;-8.34,-3.62,;-5.27,-.94,;-4.69,-2.37,;-3.74,-1.15,;-5.05,.59,;-6.16,1.66,;-5.48,3.04,;-3.96,2.83,;-4.62,1.66,;-3.69,1.31,;-2.36,.54,;-2.36,-1,;-1.03,1.31,;.31,.54,;1.64,1.31,;2.98,.54,;4.31,1.31,;4.31,2.85,;2.98,3.62,;1.64,2.85,;.31,3.62,;5.64,.54,;5.64,-1,;6.98,-1.77,;8.31,-1,;8.31,.54,;6.98,1.31,;9.64,-1.77,;10.98,-1,;9.64,-3.31,;10.98,-2.54,)|
Show InChI InChI=1S/C23H18ClF4N5O3S/c24-18-11-29-19(14-9-31-22(32-10-14)23(26,27)28)7-13(18)8-30-21(34)20-12-5-16(6-12)33(20)37(35,36)17-3-1-15(25)2-4-17/h1-4,7,9-12,16,20H,5-6,8H2,(H,30,34)/t12?,16?,20-/m0/s1
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n/an/a 6.08n/an/an/an/an/an/a



Genentech, Inc.

US Patent


Assay Description
IC50 (effective concentration) of compounds on the human and rat TRPA1 channels were determined using a FLIPR Tetra instrument. CHO cells expressing ...

US Patent US10597383 (2020)


BindingDB Entry DOI: 10.7270/Q2348PF2
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human)-Rattus norvegicus)		BDBM437886
PNG
((2S)-3-(4- fluorophenyl)sulfonyl-N-[[3- fluoro-5-[...)
Show SMILES Fc1ccc(cc1)S(=O)(=O)N1C2CC(C2)[C@H]1C(=O)NCc1cc(F)cc(c1)-c1ccc(nc1)C(F)(F)F |r,wU:15.18,(-11.13,-3.65,;-9.66,-3.18,;-9.34,-1.67,;-7.88,-1.19,;-6.73,-2.22,;-7.05,-3.73,;-8.52,-4.21,;-5.27,-1.75,;-4.87,-3.24,;-3.73,-1.75,;-4.95,-.24,;-5.98,.9,;-5.21,2.24,;-3.7,1.92,;-4.45,.77,;-3.54,.38,;-2.21,-.38,;-2.21,-1.93,;-.88,.38,;.46,-.38,;1.79,.38,;1.79,1.93,;3.13,2.69,;3.13,4.23,;4.46,1.93,;4.46,.38,;3.13,-.38,;5.79,-.38,;7.13,.38,;8.46,-.38,;8.46,-1.93,;7.13,-2.69,;5.79,-1.93,;9.79,-2.69,;11.13,-1.93,;9.79,-4.23,;11.13,-3.47,)|
Show InChI InChI=1S/C25H20F5N3O3S/c26-18-2-4-21(5-3-18)37(35,36)33-20-10-17(11-20)23(33)24(34)32-12-14-7-16(9-19(27)8-14)15-1-6-22(31-13-15)25(28,29)30/h1-9,13,17,20,23H,10-12H2,(H,32,34)/t17?,20?,23-/m0/s1
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n/an/a 6.11n/an/an/an/an/an/a



Genentech, Inc.

US Patent


Assay Description
IC50 (effective concentration) of compounds on the human and rat TRPA1 channels were determined using a FLIPR Tetra instrument. CHO cells expressing ...

US Patent US10597383 (2020)


BindingDB Entry DOI: 10.7270/Q2348PF2
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))		BDBM534992
PNG
(Preparation of (2R,3S)-3-fluoro-1-(4-fluorophenyl)...)
Show SMILES F[C@H]1CCN([C@@H]1C(=O)NCc1cc(ccn1)-c1ccc(cn1)C(F)(F)F)S(=O)(=O)c1ccc(F)cc1 |r|
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n/an/a 7n/an/an/an/an/an/a


TBA

Assay Description
IC50s (effective concentration) of compounds on the human and rat TRPA1 channels were determined using a FLIPR Tetra instrument. CHO cells expressing...

Citation and Details

BindingDB Entry DOI: 10.7270/Q25T3PPT
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))		BDBM534988
PNG
(Preparation of (2R,3S)-3-fluoro-1-(4-fluorophenyl)...)
Show SMILES F[C@H]1CCN([C@@H]1C(=O)NCc1cc(F)cc(c1)-c1cnc(nc1)C(F)(F)F)S(=O)(=O)c1ccc(F)cc1 |r|
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n/an/a 7n/an/an/an/an/an/a


TBA

Assay Description
IC50s (effective concentration) of compounds on the human and rat TRPA1 channels were determined using a FLIPR Tetra instrument. CHO cells expressing...

Citation and Details

BindingDB Entry DOI: 10.7270/Q25T3PPT
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))		BDBM534998
PNG
(Preparation of (2S,4R)—N-([5-cyano-2-[4-(trifluoro...)
Show SMILES F[C@@H]1C[C@H](N(C1)S(=O)(=O)c1ccc(F)cc1)C(=O)NCc1cc(ncc1C#N)-c1ccc(cc1)C(F)(F)F |r|
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n/an/a 7n/an/an/an/an/an/a


TBA

Assay Description
IC50s (effective concentration) of compounds on the human and rat TRPA1 channels were determined using a FLIPR Tetra instrument. CHO cells expressing...

Citation and Details

BindingDB Entry DOI: 10.7270/Q25T3PPT
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))		BDBM534932
PNG
(Preparation of (2S,4R)-4-fluoro-1-(4-fluorophenyls...)
Show SMILES C[C@]1(C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1)C(=O)NCc1cc(ncn1)-c1ccc(cc1)C(F)(F)F |r|
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n/an/a 7n/an/an/an/an/an/a


TBA

Assay Description
IC50s (effective concentration) of compounds on the human and rat TRPA1 channels were determined using a FLIPR Tetra instrument. CHO cells expressing...

Citation and Details

BindingDB Entry DOI: 10.7270/Q25T3PPT
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))		BDBM535031
PNG
(Preparation of (2R,3S)-3-fluoro-1-(4-fluorophenyl)...)
Show SMILES F[C@H]1CCN([C@@H]1C(=O)NCc1cc(ncn1)-c1ccc(OC(F)(F)F)cc1)S(=O)(=O)c1ccc(F)cc1 |r|
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n/an/a 7n/an/an/an/an/an/a


TBA

Assay Description
IC50s (effective concentration) of compounds on the human and rat TRPA1 channels were determined using a FLIPR Tetra instrument. CHO cells expressing...

Citation and Details

BindingDB Entry DOI: 10.7270/Q25T3PPT
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human)-Rattus norvegicus)		BDBM437935
PNG
((2S)-N-[[6-cyclopropyl-4-[2- (trifluoromethyl)pyri...)
Show SMILES Fc1ccc(cc1)S(=O)(=O)N1C2CC(C2)[C@H]1C(=O)NCc1cc(cc(n1)C1CC1)-c1cnc(nc1)C(F)(F)F |r,wU:15.18,(-10.63,-5.35,;-9.29,-4.58,;-9.29,-3.04,;-7.96,-2.27,;-6.62,-3.04,;-6.62,-4.58,;-7.96,-5.35,;-5.29,-2.27,;-4.52,-3.61,;-3.75,-2.27,;-5.29,-.73,;-6.54,.17,;-6.06,1.64,;-4.52,1.64,;-5,.17,;-4.04,.17,;-2.71,-.6,;-2.71,-2.14,;-1.38,.17,;-.04,-.6,;1.29,.17,;2.62,-.6,;3.96,.17,;3.96,1.71,;2.62,2.48,;1.29,1.71,;2.62,4.02,;3.39,5.35,;1.85,5.35,;5.29,-.6,;5.29,-2.14,;6.62,-2.91,;7.96,-2.14,;7.96,-.6,;6.62,.17,;9.29,-2.91,;10.06,-1.58,;8.52,-4.24,;10.63,-3.68,)|
Show InChI InChI=1S/C26H23F4N5O3S/c27-18-3-5-21(6-4-18)39(37,38)35-20-8-16(9-20)23(35)24(36)31-13-19-7-15(10-22(34-19)14-1-2-14)17-11-32-25(33-12-17)26(28,29)30/h3-7,10-12,14,16,20,23H,1-2,8-9,13H2,(H,31,36)/t16?,20?,23-/m0/s1
PDB
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UniProtKB/SwissProt

B.MOAD
antibodypedia
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n/an/a 7.24n/an/an/an/an/an/a



Genentech, Inc.

US Patent


Assay Description
IC50 (effective concentration) of compounds on the human and rat TRPA1 channels were determined using a FLIPR Tetra instrument. CHO cells expressing ...

US Patent US10597383 (2020)


BindingDB Entry DOI: 10.7270/Q2348PF2
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))		BDBM462039
PNG
(N-((1R,2S)-2-(4- fluorophenylsulfonyl)cyclobutyl)-...)
Show SMILES Fc1ccc(cc1)S(=O)(=O)[C@H]1CC[C@H]1NC(=O)Cc1cn(nc1C(F)(F)F)-c1cnc(nc1)C(F)(F)F |r|
Show InChI InChI=1S/C21H16F7N5O3S/c22-12-1-3-14(4-2-12)37(35,36)16-6-5-15(16)31-17(34)7-11-10-33(32-18(11)20(23,24)25)13-8-29-19(30-9-13)21(26,27)28/h1-4,8-10,15-16H,5-7H2,(H,31,34)/t15-,16+/m1/s1
PDB

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UniProtKB/SwissProt

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n/an/a 7.88n/an/an/an/an/an/a



Genentech, Inc.

US Patent


Assay Description
IC50 values (effective concentration) of compounds on the human and rat TRPA1 channels were determined using a FLIPR Tetra instrument. CHO cells expr...

US Patent US10766878 (2020)


BindingDB Entry DOI: 10.7270/Q2GM8BC8
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))		BDBM462039
PNG
(N-((1R,2S)-2-(4- fluorophenylsulfonyl)cyclobutyl)-...)
Show SMILES Fc1ccc(cc1)S(=O)(=O)[C@H]1CC[C@H]1NC(=O)Cc1cn(nc1C(F)(F)F)-c1cnc(nc1)C(F)(F)F |r|
Show InChI InChI=1S/C21H16F7N5O3S/c22-12-1-3-14(4-2-12)37(35,36)16-6-5-15(16)31-17(34)7-11-10-33(32-18(11)20(23,24)25)13-8-29-19(30-9-13)21(26,27)28/h1-4,8-10,15-16H,5-7H2,(H,31,34)/t15-,16+/m1/s1
PDB

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UniProtKB/SwissProt

DrugBank
antibodypedia
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PC sid
UniChem
US Patent
n/an/a 7.88n/an/an/an/an/an/a



Genentech, Inc.

US Patent


Assay Description
IC50 values (effective concentration) of compounds on the human and rat TRPA1 channels were determined using a FLIPR Tetra instrument. CHO cells expr...

US Patent US10766878 (2020)


BindingDB Entry DOI: 10.7270/Q2GM8BC8
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily A member 1


(Homo sapiens (Human))		BDBM534927
PNG
(Preparation of (2S,4R)—N-([3-chloro-1-[4-(trifluor...)
Show SMILES F[C@@H]1C[C@H](N(C1)S(=O)(=O)c1ccc(F)cc1)C(=O)NCc1cn(nc1Cl)-c1ccc(cc1)C(F)(F)F |r|
PDB

KEGG

UniProtKB/SwissProt

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antibodypedia
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UniChem
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n/an/a 8n/an/an/an/an/an/a


TBA

Assay Description
IC50s (effective concentration) of compounds on the human and rat TRPA1 channels were determined using a FLIPR Tetra instrument. CHO cells expressing...

Citation and Details

BindingDB Entry DOI: 10.7270/Q25T3PPT
More data for this
Ligand-Target Pair
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