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PubMed code 22406151

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
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (human))
BDBM50380088
PNG
(CHEMBL2012893)
Show SMILES Cn1c(Nc2ccc(I)cc2F)c(C(=O)NOCCO)c2CCC(=O)c12
Show InChI InChI=1S/C17H17FIN3O4/c1-22-15-10(3-5-13(15)24)14(17(25)21-26-7-6-23)16(22)20-12-4-2-9(19)8-11(12)18/h2,4,8,20,23H,3,5-7H2,1H3,(H,21,25)
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n/an/a 8.90n/an/an/an/an/an/a



Takeda California

Curated by ChEMBL


Assay Description
Inhibition of MEK1-mediated ERK1 phosphorylation using IPTTPITTYFFFK-5FAM-COOH as substrate by fluorescent polarization assay


Bioorg Med Chem Lett 22: 2411-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.026
BindingDB Entry DOI: 10.7270/Q2BR8T5H
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (human))
BDBM50380087
PNG
(CHEMBL2012894)
Show SMILES Cn1c(Nc2ccc(I)cc2F)c(C(=O)NOC[C@@H](O)CO)c2CCC(=O)c12
Show InChI InChI=1S/C18H19FIN3O5/c1-23-16-11(3-5-14(16)26)15(18(27)22-28-8-10(25)7-24)17(23)21-13-4-2-9(20)6-12(13)19/h2,4,6,10,21,24-25H,3,5,7-8H2,1H3,(H,22,27)/t10-/m0/s1
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n/an/a 11n/an/an/an/an/an/a



Takeda California

Curated by ChEMBL


Assay Description
Inhibition of MEK1-mediated ERK1 phosphorylation using IPTTPITTYFFFK-5FAM-COOH as substrate by fluorescent polarization assay


Bioorg Med Chem Lett 22: 2411-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.026
BindingDB Entry DOI: 10.7270/Q2BR8T5H
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (human))
BDBM50380091
PNG
(CHEMBL2012890)
Show SMILES Cn1c(Nc2ccc(I)cc2F)c(C(=O)NOCCO)c2CCCC(=O)c12
Show InChI InChI=1S/C18H19FIN3O4/c1-23-16-11(3-2-4-14(16)25)15(18(26)22-27-8-7-24)17(23)21-13-6-5-10(20)9-12(13)19/h5-6,9,21,24H,2-4,7-8H2,1H3,(H,22,26)
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n/an/a 14n/an/an/an/an/an/a



Takeda California

Curated by ChEMBL


Assay Description
Inhibition of MEK1-mediated ERK1 phosphorylation using IPTTPITTYFFFK-5FAM-COOH as substrate by fluorescent polarization assay


Bioorg Med Chem Lett 22: 2411-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.026
BindingDB Entry DOI: 10.7270/Q2BR8T5H
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (human))
BDBM50380090
PNG
(CHEMBL2012891)
Show SMILES Cn1c(Nc2ccc(I)cc2F)c(C(=O)NOC[C@@H](O)CO)c2CCCC(=O)c12
Show InChI InChI=1S/C19H21FIN3O5/c1-24-17-12(3-2-4-15(17)27)16(19(28)23-29-9-11(26)8-25)18(24)22-14-6-5-10(21)7-13(14)20/h5-7,11,22,25-26H,2-4,8-9H2,1H3,(H,23,28)/t11-/m0/s1
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n/an/a 17n/an/an/an/an/an/a



Takeda California

Curated by ChEMBL


Assay Description
Inhibition of MEK1-mediated ERK1 phosphorylation using IPTTPITTYFFFK-5FAM-COOH as substrate by fluorescent polarization assay


Bioorg Med Chem Lett 22: 2411-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.026
BindingDB Entry DOI: 10.7270/Q2BR8T5H
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (human))
BDBM50321564
PNG
(5-acetyl-2-(2-fluoro-4-iodophenylamino)-N-(2-hydro...)
Show SMILES CC(=O)c1cc(C(=O)NOCCO)c(Nc2ccc(I)cc2F)n1C
Show InChI InChI=1S/C16H17FIN3O4/c1-9(23)14-8-11(16(24)20-25-6-5-22)15(21(14)2)19-13-4-3-10(18)7-12(13)17/h3-4,7-8,19,22H,5-6H2,1-2H3,(H,20,24)
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n/an/a 18n/an/an/an/an/an/a



Takeda California

Curated by ChEMBL


Assay Description
Inhibition of MEK1-mediated ERK1 phosphorylation using IPTTPITTYFFFK-5FAM-COOH as substrate by fluorescent polarization assay


Bioorg Med Chem Lett 22: 2411-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.026
BindingDB Entry DOI: 10.7270/Q2BR8T5H
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (human))
BDBM50380085
PNG
(CHEMBL2012896)
Show SMILES Cn1c(Nc2ccc(Br)cc2F)c(C(=O)NOCCO)c2CCCC(=O)c12
Show InChI InChI=1S/C18H19BrFN3O4/c1-23-16-11(3-2-4-14(16)25)15(18(26)22-27-8-7-24)17(23)21-13-6-5-10(19)9-12(13)20/h5-6,9,21,24H,2-4,7-8H2,1H3,(H,22,26)
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n/an/a 18n/an/an/an/an/an/a



Takeda California

Curated by ChEMBL


Assay Description
Inhibition of MEK1-mediated ERK1 phosphorylation using IPTTPITTYFFFK-5FAM-COOH as substrate by fluorescent polarization assay


Bioorg Med Chem Lett 22: 2411-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.026
BindingDB Entry DOI: 10.7270/Q2BR8T5H
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (human))
BDBM50380089
PNG
(CHEMBL2012892)
Show SMILES Cn1c(Nc2ccc(I)cc2F)c(C(=O)NOC[C@H](O)CO)c2CCCC(=O)c12
Show InChI InChI=1S/C19H21FIN3O5/c1-24-17-12(3-2-4-15(17)27)16(19(28)23-29-9-11(26)8-25)18(24)22-14-6-5-10(21)7-13(14)20/h5-7,11,22,25-26H,2-4,8-9H2,1H3,(H,23,28)/t11-/m1/s1
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n/an/a 20n/an/an/an/an/an/a



Takeda California

Curated by ChEMBL


Assay Description
Inhibition of MEK1-mediated ERK1 phosphorylation using IPTTPITTYFFFK-5FAM-COOH as substrate by fluorescent polarization assay


Bioorg Med Chem Lett 22: 2411-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.026
BindingDB Entry DOI: 10.7270/Q2BR8T5H
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (human))
BDBM50380079
PNG
(CHEMBL2012902)
Show SMILES OCCONC(=O)c1c2CCCn2c(=O)c(F)c1Nc1ccc(I)cc1F
Show InChI InChI=1S/C17H16F2IN3O4/c18-10-8-9(20)3-4-11(10)21-15-13(16(25)22-27-7-6-24)12-2-1-5-23(12)17(26)14(15)19/h3-4,8,21,24H,1-2,5-7H2,(H,22,25)
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n/an/a 25n/an/an/an/an/an/a



Takeda California

Curated by ChEMBL


Assay Description
Inhibition of MEK1-mediated ERK1 phosphorylation using IPTTPITTYFFFK-5FAM-COOH as substrate by fluorescent polarization assay


Bioorg Med Chem Lett 22: 2411-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.026
BindingDB Entry DOI: 10.7270/Q2BR8T5H
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (human))
BDBM50380072
PNG
(CHEMBL2012907)
Show SMILES OCCONC(=O)c1c2CCCn2c(=O)cc1Nc1ccc(I)cc1F
Show InChI InChI=1S/C17H17FIN3O4/c18-11-8-10(19)3-4-12(11)20-13-9-15(24)22-5-1-2-14(22)16(13)17(25)21-26-7-6-23/h3-4,8-9,20,23H,1-2,5-7H2,(H,21,25)
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n/an/a 29n/an/an/an/an/an/a



Takeda California

Curated by ChEMBL


Assay Description
Inhibition of MEK1-mediated ERK1 phosphorylation using IPTTPITTYFFFK-5FAM-COOH as substrate by fluorescent polarization assay


Bioorg Med Chem Lett 22: 2411-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.026
BindingDB Entry DOI: 10.7270/Q2BR8T5H
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (human))
BDBM50380082
PNG
(CHEMBL2012899)
Show SMILES Cn1c(Nc2ccc(cc2F)C#C)c(C(=O)NOCCO)c2CCCC(=O)c12
Show InChI InChI=1S/C20H20FN3O4/c1-3-12-7-8-15(14(21)11-12)22-19-17(20(27)23-28-10-9-25)13-5-4-6-16(26)18(13)24(19)2/h1,7-8,11,22,25H,4-6,9-10H2,2H3,(H,23,27)
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n/an/a 32n/an/an/an/an/an/a



Takeda California

Curated by ChEMBL


Assay Description
Inhibition of MEK1-mediated ERK1 phosphorylation using IPTTPITTYFFFK-5FAM-COOH as substrate by fluorescent polarization assay


Bioorg Med Chem Lett 22: 2411-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.026
BindingDB Entry DOI: 10.7270/Q2BR8T5H
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (human))
BDBM50380080
PNG
(CHEMBL2012901)
Show SMILES Cn1c(Nc2ccc(cc2F)C#C)c(C(=O)NOCCO)c2CCC(=O)c12
Show InChI InChI=1S/C19H18FN3O4/c1-3-11-4-6-14(13(20)10-11)21-18-16(19(26)22-27-9-8-24)12-5-7-15(25)17(12)23(18)2/h1,4,6,10,21,24H,5,7-9H2,2H3,(H,22,26)
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n/an/a 36n/an/an/an/an/an/a



Takeda California

Curated by ChEMBL


Assay Description
Inhibition of MEK1-mediated ERK1 phosphorylation using IPTTPITTYFFFK-5FAM-COOH as substrate by fluorescent polarization assay


Bioorg Med Chem Lett 22: 2411-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.026
BindingDB Entry DOI: 10.7270/Q2BR8T5H
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (human))
BDBM50380074
PNG
(CHEMBL2012908)
Show SMILES Cc1c(Nc2ccc(I)cc2F)c(C(=O)NOCCO)c2CCCn2c1=O
Show InChI InChI=1S/C18H19FIN3O4/c1-10-16(21-13-5-4-11(20)9-12(13)19)15(17(25)22-27-8-7-24)14-3-2-6-23(14)18(10)26/h4-5,9,21,24H,2-3,6-8H2,1H3,(H,22,25)
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n/an/a 38n/an/an/an/an/an/a



Takeda California

Curated by ChEMBL


Assay Description
Inhibition of MEK1-mediated ERK1 phosphorylation using IPTTPITTYFFFK-5FAM-COOH as substrate by fluorescent polarization assay


Bioorg Med Chem Lett 22: 2411-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.026
BindingDB Entry DOI: 10.7270/Q2BR8T5H
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (human))
BDBM50380076
PNG
(CHEMBL2012905)
Show SMILES OC[C@@H](O)CONC(=O)c1c2CCCn2c(=O)c(F)c1Nc1ccc(I)cc1F
Show InChI InChI=1S/C18H18F2IN3O5/c19-11-6-9(21)3-4-12(11)22-16-14(17(27)23-29-8-10(26)7-25)13-2-1-5-24(13)18(28)15(16)20/h3-4,6,10,22,25-26H,1-2,5,7-8H2,(H,23,27)/t10-/m1/s1
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n/an/a 39n/an/an/an/an/an/a



Takeda California

Curated by ChEMBL


Assay Description
Inhibition of MEK1-mediated ERK1 phosphorylation using IPTTPITTYFFFK-5FAM-COOH as substrate by fluorescent polarization assay


Bioorg Med Chem Lett 22: 2411-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.026
BindingDB Entry DOI: 10.7270/Q2BR8T5H
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (human))
BDBM50380081
PNG
(CHEMBL2012900)
Show SMILES Cn1c(Nc2ccc(cc2F)C#C)c(C(=O)NOC[C@H](O)CO)c2CCCC(=O)c12
Show InChI InChI=1S/C21H22FN3O5/c1-3-12-7-8-16(15(22)9-12)23-20-18(21(29)24-30-11-13(27)10-26)14-5-4-6-17(28)19(14)25(20)2/h1,7-9,13,23,26-27H,4-6,10-11H2,2H3,(H,24,29)/t13-/m1/s1
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n/an/a 41n/an/an/an/an/an/a



Takeda California

Curated by ChEMBL


Assay Description
Inhibition of MEK1-mediated ERK1 phosphorylation using IPTTPITTYFFFK-5FAM-COOH as substrate by fluorescent polarization assay


Bioorg Med Chem Lett 22: 2411-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.026
BindingDB Entry DOI: 10.7270/Q2BR8T5H
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (human))
BDBM50380083
PNG
(CHEMBL2012898)
Show SMILES Cn1c(Nc2ccc(Br)cc2F)c(C(=O)NOC[C@H](O)CO)c2CCCC(=O)c12
Show InChI InChI=1S/C19H21BrFN3O5/c1-24-17-12(3-2-4-15(17)27)16(19(28)23-29-9-11(26)8-25)18(24)22-14-6-5-10(20)7-13(14)21/h5-7,11,22,25-26H,2-4,8-9H2,1H3,(H,23,28)/t11-/m1/s1
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n/an/a 52n/an/an/an/an/an/a



Takeda California

Curated by ChEMBL


Assay Description
Inhibition of MEK1-mediated ERK1 phosphorylation using IPTTPITTYFFFK-5FAM-COOH as substrate by fluorescent polarization assay


Bioorg Med Chem Lett 22: 2411-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.026
BindingDB Entry DOI: 10.7270/Q2BR8T5H
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (human))
BDBM50380086
PNG
(CHEMBL2012895)
Show SMILES Cn1c(Nc2ccc(I)cc2F)c(C(=O)NOC[C@H](O)CO)c2CCC(=O)c12
Show InChI InChI=1S/C18H19FIN3O5/c1-23-16-11(3-5-14(16)26)15(18(27)22-28-8-10(25)7-24)17(23)21-13-4-2-9(20)6-12(13)19/h2,4,6,10,21,24-25H,3,5,7-8H2,1H3,(H,22,27)/t10-/m1/s1
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n/an/a 54n/an/an/an/an/an/a



Takeda California

Curated by ChEMBL


Assay Description
Inhibition of MEK1-mediated ERK1 phosphorylation using IPTTPITTYFFFK-5FAM-COOH as substrate by fluorescent polarization assay


Bioorg Med Chem Lett 22: 2411-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.026
BindingDB Entry DOI: 10.7270/Q2BR8T5H
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (human))
BDBM50380078
PNG
(CHEMBL2012903)
Show SMILES OCCONC(=O)c1c2CCCCn2c(=O)c(F)c1Nc1ccc(I)cc1F
Show InChI InChI=1S/C18H18F2IN3O4/c19-11-9-10(21)4-5-12(11)22-16-14(17(26)23-28-8-7-25)13-3-1-2-6-24(13)18(27)15(16)20/h4-5,9,22,25H,1-3,6-8H2,(H,23,26)
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n/an/a 57n/an/an/an/an/an/a



Takeda California

Curated by ChEMBL


Assay Description
Inhibition of MEK1-mediated ERK1 phosphorylation using IPTTPITTYFFFK-5FAM-COOH as substrate by fluorescent polarization assay


Bioorg Med Chem Lett 22: 2411-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.026
BindingDB Entry DOI: 10.7270/Q2BR8T5H
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (human))
BDBM50380075
PNG
(CHEMBL2012906)
Show SMILES OCCONC(=O)c1c2CCCn2c(=O)c(F)c1Nc1ccc(cc1F)C#C
Show InChI InChI=1S/C19H17F2N3O4/c1-2-11-5-6-13(12(20)10-11)22-17-15(18(26)23-28-9-8-25)14-4-3-7-24(14)19(27)16(17)21/h1,5-6,10,22,25H,3-4,7-9H2,(H,23,26)
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n/an/a 69n/an/an/an/an/an/a



Takeda California

Curated by ChEMBL


Assay Description
Inhibition of MEK1-mediated ERK1 phosphorylation using IPTTPITTYFFFK-5FAM-COOH as substrate by fluorescent polarization assay


Bioorg Med Chem Lett 22: 2411-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.026
BindingDB Entry DOI: 10.7270/Q2BR8T5H
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (human))
BDBM50380084
PNG
(CHEMBL2012897)
Show SMILES Cn1c(Nc2ccc(Br)cc2F)c(C(=O)NOC[C@@H](O)CO)c2CCCC(=O)c12
Show InChI InChI=1S/C19H21BrFN3O5/c1-24-17-12(3-2-4-15(17)27)16(19(28)23-29-9-11(26)8-25)18(24)22-14-6-5-10(20)7-13(14)21/h5-7,11,22,25-26H,2-4,8-9H2,1H3,(H,23,28)/t11-/m0/s1
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n/an/a 76n/an/an/an/an/an/a



Takeda California

Curated by ChEMBL


Assay Description
Inhibition of MEK1-mediated ERK1 phosphorylation using IPTTPITTYFFFK-5FAM-COOH as substrate by fluorescent polarization assay


Bioorg Med Chem Lett 22: 2411-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.026
BindingDB Entry DOI: 10.7270/Q2BR8T5H
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (human))
BDBM50380077
PNG
(CHEMBL2012904)
Show SMILES OC[C@H](O)CONC(=O)c1c2CCCn2c(=O)c(F)c1Nc1ccc(I)cc1F
Show InChI InChI=1S/C18H18F2IN3O5/c19-11-6-9(21)3-4-12(11)22-16-14(17(27)23-29-8-10(26)7-25)13-2-1-5-24(13)18(28)15(16)20/h3-4,6,10,22,25-26H,1-2,5,7-8H2,(H,23,27)/t10-/m0/s1
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n/an/a 94n/an/an/an/an/an/a



Takeda California

Curated by ChEMBL


Assay Description
Inhibition of MEK1-mediated ERK1 phosphorylation using IPTTPITTYFFFK-5FAM-COOH as substrate by fluorescent polarization assay


Bioorg Med Chem Lett 22: 2411-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.026
BindingDB Entry DOI: 10.7270/Q2BR8T5H
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (human))
BDBM50380073
PNG
(CHEMBL2012909)
Show SMILES OCCONC(=O)c1c2CCCn2c(=O)c(Cl)c1Nc1ccc(I)cc1F
Show InChI InChI=1S/C17H16ClFIN3O4/c18-14-15(21-11-4-3-9(20)8-10(11)19)13(16(25)22-27-7-6-24)12-2-1-5-23(12)17(14)26/h3-4,8,21,24H,1-2,5-7H2,(H,22,25)
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n/an/a 109n/an/an/an/an/an/a



Takeda California

Curated by ChEMBL


Assay Description
Inhibition of MEK1-mediated ERK1 phosphorylation using IPTTPITTYFFFK-5FAM-COOH as substrate by fluorescent polarization assay


Bioorg Med Chem Lett 22: 2411-4 (2012)


Article DOI: 10.1016/j.bmcl.2012.02.026
BindingDB Entry DOI: 10.7270/Q2BR8T5H
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%