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PubMed code 20621728

Compile data set for download or QSAR
Found 19 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))
BDBM50321576
PNG
(1-(4-(3-aminoazetidine-1-carbonyl)-5-(2-fluoro-4-i...)
Show SMILES CC(=O)c1cc(C(=O)N2CC(N)C2)c(Nc2ccc(I)cc2F)n1C
Show InChI InChI=1S/C17H18FIN4O2/c1-9(24)15-6-12(17(25)23-7-11(20)8-23)16(22(15)2)21-14-4-3-10(19)5-13(14)18/h3-6,11,21H,7-8,20H2,1-2H3
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PubMed
n/an/a 7n/an/an/an/an/an/a



Takeda San Diego

Curated by ChEMBL


Assay Description
Inhibition of MEK1 by cascade assay method


Bioorg Med Chem Lett 20: 4156-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.058
BindingDB Entry DOI: 10.7270/Q2SF2X4Z
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (human))
BDBM50321561
PNG
(1-acetyl-4-(2-fluoro-4-iodophenylamino)-N-(2-hydro...)
Show SMILES CC(=O)n1cc(Nc2ccc(I)cc2F)c(c1)C(=O)NOCCO
Show InChI InChI=1S/C15H15FIN3O4/c1-9(22)20-7-11(15(23)19-24-5-4-21)14(8-20)18-13-3-2-10(17)6-12(13)16/h2-3,6-8,18,21H,4-5H2,1H3,(H,19,23)
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n/an/a 11n/an/an/an/an/an/a



Takeda San Diego

Curated by ChEMBL


Assay Description
Inhibition of MEK1 by cascade assay method


Bioorg Med Chem Lett 20: 4156-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.058
BindingDB Entry DOI: 10.7270/Q2SF2X4Z
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (human))
BDBM50321567
PNG
((S)-5-acetyl-N-(2,3-dihydroxypropoxy)-2-(2-fluoro-...)
Show SMILES CC(=O)c1cc(C(=O)NOC[C@@H](O)CO)c(Nc2ccc(I)cc2F)n1C
Show InChI InChI=1S/C17H19FIN3O5/c1-9(24)15-6-12(17(26)21-27-8-11(25)7-23)16(22(15)2)20-14-4-3-10(19)5-13(14)18/h3-6,11,20,23,25H,7-8H2,1-2H3,(H,21,26)/t11-/m0/s1
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n/an/a 11n/an/an/an/an/an/a



Takeda San Diego

Curated by ChEMBL


Assay Description
Inhibition of MEK1 by cascade assay method


Bioorg Med Chem Lett 20: 4156-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.058
BindingDB Entry DOI: 10.7270/Q2SF2X4Z
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (human))
BDBM50321577
PNG
((R)-1-(5-(2-fluoro-4-iodophenylamino)-4-(3-hydroxy...)
Show SMILES CC(=O)c1cc(C(=O)N2CC[C@@H](O)C2)c(Nc2ccc(I)cc2F)n1C
Show InChI InChI=1S/C18H19FIN3O3/c1-10(24)16-8-13(18(26)23-6-5-12(25)9-23)17(22(16)2)21-15-4-3-11(20)7-14(15)19/h3-4,7-8,12,21,25H,5-6,9H2,1-2H3/t12-/m1/s1
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n/an/a 13n/an/an/an/an/an/a



Takeda San Diego

Curated by ChEMBL


Assay Description
Inhibition of MEK1 by cascade assay method


Bioorg Med Chem Lett 20: 4156-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.058
BindingDB Entry DOI: 10.7270/Q2SF2X4Z
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (human))
BDBM50321572
PNG
((S)-5-acetyl-4-chloro-N-(2,3-dihydroxypropoxy)-2-(...)
Show SMILES CC(=O)c1c(Cl)c(C(=O)NOC[C@@H](O)CO)c(Nc2ccc(I)cc2F)n1C
Show InChI InChI=1S/C17H18ClFIN3O5/c1-8(25)15-14(18)13(17(27)22-28-7-10(26)6-24)16(23(15)2)21-12-4-3-9(20)5-11(12)19/h3-5,10,21,24,26H,6-7H2,1-2H3,(H,22,27)/t10-/m0/s1
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n/an/a 13n/an/an/an/an/an/a



Takeda San Diego

Curated by ChEMBL


Assay Description
Inhibition of MEK1 by cascade assay method


Bioorg Med Chem Lett 20: 4156-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.058
BindingDB Entry DOI: 10.7270/Q2SF2X4Z
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (human))
BDBM50321570
PNG
(5-acetyl-4-chloro-2-(2-fluoro-4-iodophenylamino)-N...)
Show SMILES CC(=O)c1c(Cl)c(C(=O)NOCCO)c(Nc2ccc(I)cc2F)n1C
Show InChI InChI=1S/C16H16ClFIN3O4/c1-8(24)14-13(17)12(16(25)21-26-6-5-23)15(22(14)2)20-11-4-3-9(19)7-10(11)18/h3-4,7,20,23H,5-6H2,1-2H3,(H,21,25)
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n/an/a 18n/an/an/an/an/an/a



Takeda San Diego

Curated by ChEMBL


Assay Description
Inhibition of MEK1 by cascade assay method


Bioorg Med Chem Lett 20: 4156-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.058
BindingDB Entry DOI: 10.7270/Q2SF2X4Z
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 San Diego

Curated by ChEMBL


Assay Description
Inhibition of MEK1 by cascade assay method


Bioorg Med Chem Lett 20: 4156-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.058
BindingDB Entry DOI: 10.7270/Q2SF2X4Z
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (human))
BDBM50321574
PNG
((S)-5-acetyl-N-(2,3-dihydroxypropoxy)-4-fluoro-2-(...)
Show SMILES CC(=O)c1c(F)c(C(=O)NOC[C@@H](O)CO)c(Nc2ccc(I)cc2F)n1C
Show InChI InChI=1S/C17H18F2IN3O5/c1-8(25)15-14(19)13(17(27)22-28-7-10(26)6-24)16(23(15)2)21-12-4-3-9(20)5-11(12)18/h3-5,10,21,24,26H,6-7H2,1-2H3,(H,22,27)/t10-/m0/s1
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n/an/a 19n/an/an/an/an/an/a



Takeda San Diego

Curated by ChEMBL


Assay Description
Inhibition of MEK1 by cascade assay method


Bioorg Med Chem Lett 20: 4156-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.058
BindingDB Entry DOI: 10.7270/Q2SF2X4Z
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (human))
BDBM50321568
PNG
(5-acetyl-N-(1,3-dihydroxypropan-2-yloxy)-2-(2-fluo...)
Show SMILES CC(=O)c1cc(C(=O)NOC(CO)CO)c(Nc2ccc(I)cc2F)n1C
Show InChI InChI=1S/C17H19FIN3O5/c1-9(25)15-6-12(17(26)21-27-11(7-23)8-24)16(22(15)2)20-14-4-3-10(19)5-13(14)18/h3-6,11,20,23-24H,7-8H2,1-2H3,(H,21,26)
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n/an/a 19n/an/an/an/an/an/a



Takeda San Diego

Curated by ChEMBL


Assay Description
Inhibition of MEK1 by cascade assay method


Bioorg Med Chem Lett 20: 4156-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.058
BindingDB Entry DOI: 10.7270/Q2SF2X4Z
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (human))
BDBM50321566
PNG
((R)-5-acetyl-N-(2,3-dihydroxypropoxy)-2-(2-fluoro-...)
Show SMILES CC(=O)c1cc(C(=O)NOC[C@H](O)CO)c(Nc2ccc(I)cc2F)n1C
Show InChI InChI=1S/C17H19FIN3O5/c1-9(24)15-6-12(17(26)21-27-8-11(25)7-23)16(22(15)2)20-14-4-3-10(19)5-13(14)18/h3-6,11,20,23,25H,7-8H2,1-2H3,(H,21,26)/t11-/m1/s1
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n/an/a 20n/an/an/an/an/an/a



Takeda San Diego

Curated by ChEMBL


Assay Description
Inhibition of MEK1 by cascade assay method


Bioorg Med Chem Lett 20: 4156-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.058
BindingDB Entry DOI: 10.7270/Q2SF2X4Z
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (human))
BDBM50321562
PNG
(1-acetyl-4-(2-fluoro-4-iodophenylamino)-N-(2-hydro...)
Show SMILES CC(=O)n1cc(C(=O)NOCCO)c(Nc2ccc(I)cc2F)c1C
Show InChI InChI=1S/C16H17FIN3O4/c1-9-15(19-14-4-3-11(18)7-13(14)17)12(8-21(9)10(2)23)16(24)20-25-6-5-22/h3-4,7-8,19,22H,5-6H2,1-2H3,(H,20,24)
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Takeda San Diego

Curated by ChEMBL


Assay Description
Inhibition of MEK1 by cascade assay method


Bioorg Med Chem Lett 20: 4156-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.058
BindingDB Entry DOI: 10.7270/Q2SF2X4Z
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (human))
BDBM50321573
PNG
((R)-5-acetyl-N-(2,3-dihydroxypropoxy)-4-fluoro-2-(...)
Show SMILES CC(=O)c1c(F)c(C(=O)NOC[C@H](O)CO)c(Nc2ccc(I)cc2F)n1C
Show InChI InChI=1S/C17H18F2IN3O5/c1-8(25)15-14(19)13(17(27)22-28-7-10(26)6-24)16(23(15)2)21-12-4-3-9(20)5-11(12)18/h3-5,10,21,24,26H,6-7H2,1-2H3,(H,22,27)/t10-/m1/s1
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n/an/a 29n/an/an/an/an/an/a



Takeda San Diego

Curated by ChEMBL


Assay Description
Inhibition of MEK1 by cascade assay method


Bioorg Med Chem Lett 20: 4156-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.058
BindingDB Entry DOI: 10.7270/Q2SF2X4Z
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (human))
BDBM50321575
PNG
(1-(5-(2-fluoro-4-iodophenylamino)-4-(3-hydroxyazet...)
Show SMILES CC(=O)c1cc(C(=O)N2CC(O)C2)c(Nc2ccc(I)cc2F)n1C
Show InChI InChI=1S/C17H17FIN3O3/c1-9(23)15-6-12(17(25)22-7-11(24)8-22)16(21(15)2)20-14-4-3-10(19)5-13(14)18/h3-6,11,20,24H,7-8H2,1-2H3
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n/an/a 30n/an/an/an/an/an/a



Takeda San Diego

Curated by ChEMBL


Assay Description
Inhibition of MEK1 by cascade assay method


Bioorg Med Chem Lett 20: 4156-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.058
BindingDB Entry DOI: 10.7270/Q2SF2X4Z
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (human))
BDBM50321571
PNG
((R)-5-acetyl-4-chloro-N-(2,3-dihydroxypropoxy)-2-(...)
Show SMILES CC(=O)c1c(Cl)c(C(=O)NOC[C@H](O)CO)c(Nc2ccc(I)cc2F)n1C
Show InChI InChI=1S/C17H18ClFIN3O5/c1-8(25)15-14(18)13(17(27)22-28-7-10(26)6-24)16(23(15)2)21-12-4-3-9(20)5-11(12)19/h3-5,10,21,24,26H,6-7H2,1-2H3,(H,22,27)/t10-/m1/s1
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n/an/a 32n/an/an/an/an/an/a



Takeda San Diego

Curated by ChEMBL


Assay Description
Inhibition of MEK1 by cascade assay method


Bioorg Med Chem Lett 20: 4156-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.058
BindingDB Entry DOI: 10.7270/Q2SF2X4Z
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (human))
BDBM50321563
PNG
(5-acetyl-2-(2-fluoro-4-iodophenylamino)-1-methyl-1...)
Show SMILES CC(=O)c1cc(C(O)=O)c(Nc2ccc(I)cc2F)n1C
Show InChI InChI=1S/C14H12FIN2O3/c1-7(19)12-6-9(14(20)21)13(18(12)2)17-11-4-3-8(16)5-10(11)15/h3-6,17H,1-2H3,(H,20,21)
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n/an/a 42n/an/an/an/an/an/a



Takeda San Diego

Curated by ChEMBL


Assay Description
Inhibition of MEK1 by cascade assay method


Bioorg Med Chem Lett 20: 4156-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.058
BindingDB Entry DOI: 10.7270/Q2SF2X4Z
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (human))
BDBM50321565
PNG
(5-acetyl-2-(2-fluoro-4-iodophenylamino)-N-(3-hydro...)
Show SMILES CC(=O)c1cc(C(=O)NOCCCO)c(Nc2ccc(I)cc2F)n1C
Show InChI InChI=1S/C17H19FIN3O4/c1-10(24)15-9-12(17(25)21-26-7-3-6-23)16(22(15)2)20-14-5-4-11(19)8-13(14)18/h4-5,8-9,20,23H,3,6-7H2,1-2H3,(H,21,25)
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n/an/a 46n/an/an/an/an/an/a



Takeda San Diego

Curated by ChEMBL


Assay Description
Inhibition of MEK1 by cascade assay method


Bioorg Med Chem Lett 20: 4156-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.058
BindingDB Entry DOI: 10.7270/Q2SF2X4Z
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (human))
BDBM50321560
PNG
(1-acetyl-4-(2-fluoro-4-iodophenylamino)-5-methyl-1...)
Show SMILES CC(=O)n1cc(C(O)=O)c(Nc2ccc(I)cc2F)c1C
Show InChI InChI=1S/C14H12FIN2O3/c1-7-13(10(14(20)21)6-18(7)8(2)19)17-12-4-3-9(16)5-11(12)15/h3-6,17H,1-2H3,(H,20,21)
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Takeda San Diego

Curated by ChEMBL


Assay Description
Inhibition of MEK1 by cascade assay method


Bioorg Med Chem Lett 20: 4156-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.058
BindingDB Entry DOI: 10.7270/Q2SF2X4Z
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (human))
BDBM50321569
PNG
(5-acetyl-2-(2-fluoro-4-iodophenylamino)-N-(3-hydro...)
Show SMILES CC(=O)c1cc(C(=O)NCCCO)c(Nc2ccc(I)cc2F)n1C
Show InChI InChI=1S/C17H19FIN3O3/c1-10(24)15-9-12(17(25)20-6-3-7-23)16(22(15)2)21-14-5-4-11(19)8-13(14)18/h4-5,8-9,21,23H,3,6-7H2,1-2H3,(H,20,25)
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Takeda San Diego

Curated by ChEMBL


Assay Description
Inhibition of MEK1 by cascade assay method


Bioorg Med Chem Lett 20: 4156-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.058
BindingDB Entry DOI: 10.7270/Q2SF2X4Z
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (human))
BDBM50321559
PNG
(1-acetyl-4-(2-fluoro-4-iodophenylamino)-1H-pyrrole...)
Show SMILES CC(=O)n1cc(Nc2ccc(I)cc2F)c(c1)C(O)=O
Show InChI InChI=1S/C13H10FIN2O3/c1-7(18)17-5-9(13(19)20)12(6-17)16-11-3-2-8(15)4-10(11)14/h2-6,16H,1H3,(H,19,20)
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Takeda San Diego

Curated by ChEMBL


Assay Description
Inhibition of MEK1 by cascade assay method


Bioorg Med Chem Lett 20: 4156-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.05.058
BindingDB Entry DOI: 10.7270/Q2SF2X4Z
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%