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PubMed code 27377327

Compile data set for download or QSAR
Found 22 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
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50313079
PNG
(3-Dimethylcarbamoyloxy-1-methyl-pyridinium; bromid...)
Show SMILES CN(C)C(=O)Oc1ccc[n+](C)c1
Show InChI InChI=1S/C9H13N2O2/c1-10(2)9(12)13-8-5-4-6-11(3)7-8/h4-7H,1-3H3/q+1
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n/an/a 350n/an/an/an/an/an/a



Kazan (Volga region) Federal University

Curated by ChEMBL


Assay Description
Inhibition of human AChE assessed as acetylthiocholine hydrolysis preincubated for 10 mins followed by addition of substrate measured after 2 mins by...

Bioorg Med Chem Lett 26: 4092-4 (2016)


Article DOI: 10.1016/j.bmcl.2016.06.070
BindingDB Entry DOI: 10.7270/Q2BR8V31
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50189893
PNG
(CHEMBL3828679)
Show SMILES [Br-].CCCCCCCCCC(C)C1OCc2c[n+](C)c(C)c(OC(=O)N(C)C)c2CO1
Show InChI InChI=1S/C24H41N2O4.BrH/c1-7-8-9-10-11-12-13-14-18(2)23-28-16-20-15-26(6)19(3)22(21(20)17-29-23)30-24(27)25(4)5;/h15,18,23H,7-14,16-17H2,1-6H3;1H/q+1;/p-1
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n/an/a 460n/an/an/an/an/an/a



Kazan (Volga region) Federal University

Curated by ChEMBL


Assay Description
Inhibition of human AChE assessed as acetylthiocholine hydrolysis preincubated for 10 mins followed by addition of substrate measured after 2 mins by...

Bioorg Med Chem Lett 26: 4092-4 (2016)


Article DOI: 10.1016/j.bmcl.2016.06.070
BindingDB Entry DOI: 10.7270/Q2BR8V31
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))		BDBM50189893
PNG
(CHEMBL3828679)
Show SMILES [Br-].CCCCCCCCCC(C)C1OCc2c[n+](C)c(C)c(OC(=O)N(C)C)c2CO1
Show InChI InChI=1S/C24H41N2O4.BrH/c1-7-8-9-10-11-12-13-14-18(2)23-28-16-20-15-26(6)19(3)22(21(20)17-29-23)30-24(27)25(4)5;/h15,18,23H,7-14,16-17H2,1-6H3;1H/q+1;/p-1
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n/an/a 590n/an/an/an/an/an/a



Kazan (Volga region) Federal University

Curated by ChEMBL


Assay Description
Inhibition of human plasma BChE assessed as butyrylthiocholine hydrolysis preincubated for 10 mins followed by addition of substrate measured after 2...

Bioorg Med Chem Lett 26: 4092-4 (2016)


Article DOI: 10.1016/j.bmcl.2016.06.070
BindingDB Entry DOI: 10.7270/Q2BR8V31
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))		BDBM50313079
PNG
(3-Dimethylcarbamoyloxy-1-methyl-pyridinium; bromid...)
Show SMILES CN(C)C(=O)Oc1ccc[n+](C)c1
Show InChI InChI=1S/C9H13N2O2/c1-10(2)9(12)13-8-5-4-6-11(3)7-8/h4-7H,1-3H3/q+1
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n/an/a 1.00E+3n/an/an/an/an/an/a



Kazan (Volga region) Federal University

Curated by ChEMBL


Assay Description
Inhibition of human plasma BChE assessed as butyrylthiocholine hydrolysis preincubated for 10 mins followed by addition of substrate measured after 2...

Bioorg Med Chem Lett 26: 4092-4 (2016)


Article DOI: 10.1016/j.bmcl.2016.06.070
BindingDB Entry DOI: 10.7270/Q2BR8V31
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50189894
PNG
(CHEMBL3827011)
Show SMILES [Br-].CCCCCCCCC1OCc2c[n+](C)c(C)c(OC(=O)N(C)C)c2CO1
Show InChI InChI=1S/C21H35N2O4.BrH/c1-6-7-8-9-10-11-12-19-25-14-17-13-23(5)16(2)20(18(17)15-26-19)27-21(24)22(3)4;/h13,19H,6-12,14-15H2,1-5H3;1H/q+1;/p-1
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n/an/a 1.30E+3n/an/an/an/an/an/a



Kazan (Volga region) Federal University

Curated by ChEMBL


Assay Description
Inhibition of human AChE assessed as acetylthiocholine hydrolysis preincubated for 10 mins followed by addition of substrate measured after 2 mins by...

Bioorg Med Chem Lett 26: 4092-4 (2016)


Article DOI: 10.1016/j.bmcl.2016.06.070
BindingDB Entry DOI: 10.7270/Q2BR8V31
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))		BDBM50189894
PNG
(CHEMBL3827011)
Show SMILES [Br-].CCCCCCCCC1OCc2c[n+](C)c(C)c(OC(=O)N(C)C)c2CO1
Show InChI InChI=1S/C21H35N2O4.BrH/c1-6-7-8-9-10-11-12-19-25-14-17-13-23(5)16(2)20(18(17)15-26-19)27-21(24)22(3)4;/h13,19H,6-12,14-15H2,1-5H3;1H/q+1;/p-1
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n/an/a 2.00E+3n/an/an/an/an/an/a



Kazan (Volga region) Federal University

Curated by ChEMBL


Assay Description
Inhibition of human plasma BChE assessed as butyrylthiocholine hydrolysis preincubated for 10 mins followed by addition of substrate measured after 2...

Bioorg Med Chem Lett 26: 4092-4 (2016)


Article DOI: 10.1016/j.bmcl.2016.06.070
BindingDB Entry DOI: 10.7270/Q2BR8V31
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50189895
PNG
(CHEMBL3828028)
Show SMILES [Br-].CCCCCCCC1OCc2c[n+](C)c(C)c(OC(=O)N(C)C)c2CO1
Show InChI InChI=1S/C20H33N2O4.BrH/c1-6-7-8-9-10-11-18-24-13-16-12-22(5)15(2)19(17(16)14-25-18)26-20(23)21(3)4;/h12,18H,6-11,13-14H2,1-5H3;1H/q+1;/p-1
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n/an/a 2.10E+3n/an/an/an/an/an/a



Kazan (Volga region) Federal University

Curated by ChEMBL


Assay Description
Inhibition of human AChE assessed as acetylthiocholine hydrolysis preincubated for 10 mins followed by addition of substrate measured after 2 mins by...

Bioorg Med Chem Lett 26: 4092-4 (2016)


Article DOI: 10.1016/j.bmcl.2016.06.070
BindingDB Entry DOI: 10.7270/Q2BR8V31
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))		BDBM50189895
PNG
(CHEMBL3828028)
Show SMILES [Br-].CCCCCCCC1OCc2c[n+](C)c(C)c(OC(=O)N(C)C)c2CO1
Show InChI InChI=1S/C20H33N2O4.BrH/c1-6-7-8-9-10-11-18-24-13-16-12-22(5)15(2)19(17(16)14-25-18)26-20(23)21(3)4;/h12,18H,6-11,13-14H2,1-5H3;1H/q+1;/p-1
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n/an/a 8.10E+3n/an/an/an/an/an/a



Kazan (Volga region) Federal University

Curated by ChEMBL


Assay Description
Inhibition of human plasma BChE assessed as butyrylthiocholine hydrolysis preincubated for 10 mins followed by addition of substrate measured after 2...

Bioorg Med Chem Lett 26: 4092-4 (2016)


Article DOI: 10.1016/j.bmcl.2016.06.070
BindingDB Entry DOI: 10.7270/Q2BR8V31
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50189896
PNG
(CHEMBL3827624)
Show SMILES [Br-].CN(C)C(=O)Oc1c(C)[n+](C)cc2COC(OCc12)C(C)(C)C
Show InChI InChI=1S/C17H27N2O4.BrH/c1-11-14(23-16(20)18(5)6)13-10-22-15(17(2,3)4)21-9-12(13)8-19(11)7;/h8,15H,9-10H2,1-7H3;1H/q+1;/p-1
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n/an/a 1.10E+5n/an/an/an/an/an/a



Kazan (Volga region) Federal University

Curated by ChEMBL


Assay Description
Inhibition of human AChE assessed as acetylthiocholine hydrolysis preincubated for 10 mins followed by addition of substrate measured after 2 mins by...

Bioorg Med Chem Lett 26: 4092-4 (2016)


Article DOI: 10.1016/j.bmcl.2016.06.070
BindingDB Entry DOI: 10.7270/Q2BR8V31
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50189892
PNG
(CHEMBL3827856)
Show SMILES [Br-].CN(C)C(=O)Oc1c(C)[n+](C)cc2COCOCc12
Show InChI InChI=1S/C13H19N2O4.BrH/c1-9-12(19-13(16)14(2)3)11-7-18-8-17-6-10(11)5-15(9)4;/h5H,6-8H2,1-4H3;1H/q+1;/p-1
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n/an/a 1.30E+5n/an/an/an/an/an/a



Kazan (Volga region) Federal University

Curated by ChEMBL


Assay Description
Inhibition of human AChE assessed as acetylthiocholine hydrolysis preincubated for 10 mins followed by addition of substrate measured after 2 mins by...

Bioorg Med Chem Lett 26: 4092-4 (2016)


Article DOI: 10.1016/j.bmcl.2016.06.070
BindingDB Entry DOI: 10.7270/Q2BR8V31
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50189888
PNG
(CHEMBL3827449)
Show SMILES [Br-].CCCC1OCc2c[n+](C)c(C)c(OC(=O)N(C)C)c2CO1
Show InChI InChI=1S/C16H25N2O4.BrH/c1-6-7-14-20-9-12-8-18(5)11(2)15(13(12)10-21-14)22-16(19)17(3)4;/h8,14H,6-7,9-10H2,1-5H3;1H/q+1;/p-1
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n/an/a 1.40E+5n/an/an/an/an/an/a



Kazan (Volga region) Federal University

Curated by ChEMBL


Assay Description
Inhibition of human AChE assessed as acetylthiocholine hydrolysis preincubated for 10 mins followed by addition of substrate measured after 2 mins by...

Bioorg Med Chem Lett 26: 4092-4 (2016)


Article DOI: 10.1016/j.bmcl.2016.06.070
BindingDB Entry DOI: 10.7270/Q2BR8V31
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50189891
PNG
(CHEMBL3828644)
Show SMILES [Br-].CC1OCc2c[n+](C)c(C)c(OC(=O)N(C)C)c2CO1
Show InChI InChI=1S/C14H21N2O4.BrH/c1-9-13(20-14(17)15(3)4)12-8-19-10(2)18-7-11(12)6-16(9)5;/h6,10H,7-8H2,1-5H3;1H/q+1;/p-1
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n/an/a 1.50E+5n/an/an/an/an/an/a



Kazan (Volga region) Federal University

Curated by ChEMBL


Assay Description
Inhibition of human AChE assessed as acetylthiocholine hydrolysis preincubated for 10 mins followed by addition of substrate measured after 2 mins by...

Bioorg Med Chem Lett 26: 4092-4 (2016)


Article DOI: 10.1016/j.bmcl.2016.06.070
BindingDB Entry DOI: 10.7270/Q2BR8V31
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50189887
PNG
(CHEMBL3827347)
Show SMILES [Br-].CC(C)C1OCc2c[n+](C)c(C)c(OC(=O)N(C)C)c2CO1
Show InChI InChI=1S/C16H25N2O4.BrH/c1-10(2)15-20-8-12-7-18(6)11(3)14(13(12)9-21-15)22-16(19)17(4)5;/h7,10,15H,8-9H2,1-6H3;1H/q+1;/p-1
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n/an/a 2.60E+5n/an/an/an/an/an/a



Kazan (Volga region) Federal University

Curated by ChEMBL


Assay Description
Inhibition of human AChE assessed as acetylthiocholine hydrolysis preincubated for 10 mins followed by addition of substrate measured after 2 mins by...

Bioorg Med Chem Lett 26: 4092-4 (2016)


Article DOI: 10.1016/j.bmcl.2016.06.070
BindingDB Entry DOI: 10.7270/Q2BR8V31
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50189889
PNG
(CHEMBL3828273)
Show SMILES [Br-].CCC1OCc2c[n+](C)c(C)c(OC(=O)N(C)C)c2CO1
Show InChI InChI=1S/C15H23N2O4.BrH/c1-6-13-19-8-11-7-17(5)10(2)14(12(11)9-20-13)21-15(18)16(3)4;/h7,13H,6,8-9H2,1-5H3;1H/q+1;/p-1
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n/an/a 2.80E+5n/an/an/an/an/an/a



Kazan (Volga region) Federal University

Curated by ChEMBL


Assay Description
Inhibition of human AChE assessed as acetylthiocholine hydrolysis preincubated for 10 mins followed by addition of substrate measured after 2 mins by...

Bioorg Med Chem Lett 26: 4092-4 (2016)


Article DOI: 10.1016/j.bmcl.2016.06.070
BindingDB Entry DOI: 10.7270/Q2BR8V31
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))		BDBM50189896
PNG
(CHEMBL3827624)
Show SMILES [Br-].CN(C)C(=O)Oc1c(C)[n+](C)cc2COC(OCc12)C(C)(C)C
Show InChI InChI=1S/C17H27N2O4.BrH/c1-11-14(23-16(20)18(5)6)13-10-22-15(17(2,3)4)21-9-12(13)8-19(11)7;/h8,15H,9-10H2,1-7H3;1H/q+1;/p-1
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n/an/a 3.10E+5n/an/an/an/an/an/a



Kazan (Volga region) Federal University

Curated by ChEMBL


Assay Description
Inhibition of human plasma BChE assessed as butyrylthiocholine hydrolysis preincubated for 10 mins followed by addition of substrate measured after 2...

Bioorg Med Chem Lett 26: 4092-4 (2016)


Article DOI: 10.1016/j.bmcl.2016.06.070
BindingDB Entry DOI: 10.7270/Q2BR8V31
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))		BDBM50189888
PNG
(CHEMBL3827449)
Show SMILES [Br-].CCCC1OCc2c[n+](C)c(C)c(OC(=O)N(C)C)c2CO1
Show InChI InChI=1S/C16H25N2O4.BrH/c1-6-7-14-20-9-12-8-18(5)11(2)15(13(12)10-21-14)22-16(19)17(3)4;/h8,14H,6-7,9-10H2,1-5H3;1H/q+1;/p-1
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n/an/a 4.00E+5n/an/an/an/an/an/a



Kazan (Volga region) Federal University

Curated by ChEMBL


Assay Description
Inhibition of human plasma BChE assessed as butyrylthiocholine hydrolysis preincubated for 10 mins followed by addition of substrate measured after 2...

Bioorg Med Chem Lett 26: 4092-4 (2016)


Article DOI: 10.1016/j.bmcl.2016.06.070
BindingDB Entry DOI: 10.7270/Q2BR8V31
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))		BDBM50189892
PNG
(CHEMBL3827856)
Show SMILES [Br-].CN(C)C(=O)Oc1c(C)[n+](C)cc2COCOCc12
Show InChI InChI=1S/C13H19N2O4.BrH/c1-9-12(19-13(16)14(2)3)11-7-18-8-17-6-10(11)5-15(9)4;/h5H,6-8H2,1-4H3;1H/q+1;/p-1
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n/an/a 4.00E+5n/an/an/an/an/an/a



Kazan (Volga region) Federal University

Curated by ChEMBL


Assay Description
Inhibition of human plasma BChE assessed as butyrylthiocholine hydrolysis preincubated for 10 mins followed by addition of substrate measured after 2...

Bioorg Med Chem Lett 26: 4092-4 (2016)


Article DOI: 10.1016/j.bmcl.2016.06.070
BindingDB Entry DOI: 10.7270/Q2BR8V31
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50189890
PNG
(CHEMBL3828739)
Show SMILES [Br-].CN(C)C(=O)Oc1c(C)[n+](C)cc2COC(C)(C)OCc12
Show InChI InChI=1S/C15H23N2O4.BrH/c1-10-13(21-14(18)16(4)5)12-9-20-15(2,3)19-8-11(12)7-17(10)6;/h7H,8-9H2,1-6H3;1H/q+1;/p-1
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n/an/a 5.00E+5n/an/an/an/an/an/a



Kazan (Volga region) Federal University

Curated by ChEMBL


Assay Description
Inhibition of human AChE assessed as acetylthiocholine hydrolysis preincubated for 10 mins followed by addition of substrate measured after 2 mins by...

Bioorg Med Chem Lett 26: 4092-4 (2016)


Article DOI: 10.1016/j.bmcl.2016.06.070
BindingDB Entry DOI: 10.7270/Q2BR8V31
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))		BDBM50189889
PNG
(CHEMBL3828273)
Show SMILES [Br-].CCC1OCc2c[n+](C)c(C)c(OC(=O)N(C)C)c2CO1
Show InChI InChI=1S/C15H23N2O4.BrH/c1-6-13-19-8-11-7-17(5)10(2)14(12(11)9-20-13)21-15(18)16(3)4;/h7,13H,6,8-9H2,1-5H3;1H/q+1;/p-1
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n/an/a 8.00E+5n/an/an/an/an/an/a



Kazan (Volga region) Federal University

Curated by ChEMBL


Assay Description
Inhibition of human plasma BChE assessed as butyrylthiocholine hydrolysis preincubated for 10 mins followed by addition of substrate measured after 2...

Bioorg Med Chem Lett 26: 4092-4 (2016)


Article DOI: 10.1016/j.bmcl.2016.06.070
BindingDB Entry DOI: 10.7270/Q2BR8V31
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))		BDBM50189887
PNG
(CHEMBL3827347)
Show SMILES [Br-].CC(C)C1OCc2c[n+](C)c(C)c(OC(=O)N(C)C)c2CO1
Show InChI InChI=1S/C16H25N2O4.BrH/c1-10(2)15-20-8-12-7-18(6)11(3)14(13(12)9-21-15)22-16(19)17(4)5;/h7,10,15H,8-9H2,1-6H3;1H/q+1;/p-1
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n/an/a 9.00E+5n/an/an/an/an/an/a



Kazan (Volga region) Federal University

Curated by ChEMBL


Assay Description
Inhibition of human plasma BChE assessed as butyrylthiocholine hydrolysis preincubated for 10 mins followed by addition of substrate measured after 2...

Bioorg Med Chem Lett 26: 4092-4 (2016)


Article DOI: 10.1016/j.bmcl.2016.06.070
BindingDB Entry DOI: 10.7270/Q2BR8V31
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))		BDBM50189891
PNG
(CHEMBL3828644)
Show SMILES [Br-].CC1OCc2c[n+](C)c(C)c(OC(=O)N(C)C)c2CO1
Show InChI InChI=1S/C14H21N2O4.BrH/c1-9-13(20-14(17)15(3)4)12-8-19-10(2)18-7-11(12)6-16(9)5;/h6,10H,7-8H2,1-5H3;1H/q+1;/p-1
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n/an/a 1.03E+6n/an/an/an/an/an/a



Kazan (Volga region) Federal University

Curated by ChEMBL


Assay Description
Inhibition of human plasma BChE assessed as butyrylthiocholine hydrolysis preincubated for 10 mins followed by addition of substrate measured after 2...

Bioorg Med Chem Lett 26: 4092-4 (2016)


Article DOI: 10.1016/j.bmcl.2016.06.070
BindingDB Entry DOI: 10.7270/Q2BR8V31
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (Human))		BDBM50189890
PNG
(CHEMBL3828739)
Show SMILES [Br-].CN(C)C(=O)Oc1c(C)[n+](C)cc2COC(C)(C)OCc12
Show InChI InChI=1S/C15H23N2O4.BrH/c1-10-13(21-14(18)16(4)5)12-9-20-15(2,3)19-8-11(12)7-17(10)6;/h7H,8-9H2,1-6H3;1H/q+1;/p-1
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n/an/a 1.19E+6n/an/an/an/an/an/a



Kazan (Volga region) Federal University

Curated by ChEMBL


Assay Description
Inhibition of human plasma BChE assessed as butyrylthiocholine hydrolysis preincubated for 10 mins followed by addition of substrate measured after 2...

Bioorg Med Chem Lett 26: 4092-4 (2016)


Article DOI: 10.1016/j.bmcl.2016.06.070
BindingDB Entry DOI: 10.7270/Q2BR8V31
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%