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PubMed code 26943489

Compile data set for download or QSAR
Found 8 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))
BDBM50180838
PNG
(CHEMBL3818606)
Show SMILES NCCONC(=O)c1ccc(F)c(F)c1Nc1ccc(I)cc1F
Show InChI InChI=1S/C15H13F3IN3O2/c16-10-3-2-9(15(23)22-24-6-5-20)14(13(10)18)21-12-4-1-8(19)7-11(12)17/h1-4,7,21H,5-6,20H2,(H,22,23)
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Article
PubMed
n/an/a 0.00715n/an/an/an/an/an/a



The University of Michigan Medical School

Curated by ChEMBL


Assay Description
Inhibition of purified MEK1 (unknown origin) assessed as reduction in phosphorylation of inactive Erk2 incubated for 30 mins by Kinase-Glo luminescen...


J Med Chem 59: 2512-22 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01655
BindingDB Entry DOI: 10.7270/Q2FB54W9
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (Human))
BDBM50180834
PNG
(CHEMBL3819302)
Show SMILES FC(F)c1nc2ccccc2n1-c1nc(nc(n1)N1CCN(CCOCCOCCOCCONC(=O)c2ccc(F)c(F)c2Nc2ccc(I)cc2F)CC1)N1CCOCC1
Show InChI InChI=1S/C40H44F5IN10O6/c41-28-7-6-27(34(33(28)43)47-30-8-5-26(46)25-29(30)42)37(57)52-62-24-23-61-22-21-60-20-19-59-16-13-53-9-11-54(12-10-53)38-49-39(55-14-17-58-18-15-55)51-40(50-38)56-32-4-2-1-3-31(32)48-36(56)35(44)45/h1-8,25,35,47H,9-24H2,(H,52,57)
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n/an/a 0.0150n/an/an/an/an/an/a



The University of Michigan Medical School

Curated by ChEMBL


Assay Description
Inhibition of purified MEK1 (unknown origin) assessed as reduction in phosphorylation of inactive Erk2 incubated for 30 mins by Kinase-Glo luminescen...


J Med Chem 59: 2512-22 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01655
BindingDB Entry DOI: 10.7270/Q2FB54W9
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (Human))
BDBM50180836
PNG
(CHEMBL3818677)
Show SMILES FC(F)c1nc2ccccc2n1-c1nc(nc(n1)N1CCN(CC1)C(=O)CCCCCNCCONC(=O)c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CCOCC1
Show InChI InChI=1S/C40H43F5IN11O4/c41-27-11-10-26(34(33(27)43)48-29-12-9-25(46)24-28(29)42)37(59)53-61-21-14-47-13-5-1-2-8-32(58)54-15-17-55(18-16-54)38-50-39(56-19-22-60-23-20-56)52-40(51-38)57-31-7-4-3-6-30(31)49-36(57)35(44)45/h3-4,6-7,9-12,24,35,47-48H,1-2,5,8,13-23H2,(H,53,59)
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n/an/a 0.0190n/an/an/an/an/an/a



The University of Michigan Medical School

Curated by ChEMBL


Assay Description
Inhibition of purified MEK1 (unknown origin) assessed as reduction in phosphorylation of inactive Erk2 incubated for 30 mins by Kinase-Glo luminescen...


J Med Chem 59: 2512-22 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01655
BindingDB Entry DOI: 10.7270/Q2FB54W9
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (Human))
BDBM50180837
PNG
(CHEMBL3819622)
Show SMILES FC(F)c1nc2ccccc2n1-c1nc(nc(n1)N1CCN(CC1)C(=O)CCCCCNC(=O)CNCCONC(=O)c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CCOCC1
Show InChI InChI=1S/C42H46F5IN12O5/c43-28-11-10-27(36(35(28)45)51-30-12-9-26(48)24-29(30)44)39(63)56-65-21-14-49-25-33(61)50-13-5-1-2-8-34(62)57-15-17-58(18-16-57)40-53-41(59-19-22-64-23-20-59)55-42(54-40)60-32-7-4-3-6-31(32)52-38(60)37(46)47/h3-4,6-7,9-12,24,37,49,51H,1-2,5,8,13-23,25H2,(H,50,61)(H,56,63)
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n/an/a 0.5n/an/an/an/an/an/a



The University of Michigan Medical School

Curated by ChEMBL


Assay Description
Inhibition of purified MEK1 (unknown origin) assessed as reduction in phosphorylation of inactive Erk2 incubated for 30 mins by Kinase-Glo luminescen...


J Med Chem 59: 2512-22 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01655
BindingDB Entry DOI: 10.7270/Q2FB54W9
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (Human))
BDBM50222709
PNG
(3,4-difluoro-2-(2-fluoro-4-iodophenylamino)-N-(2-h...)
Show SMILES OCCONC(=O)c1ccc(F)c(F)c1Nc1ccc(I)cc1F
Show InChI InChI=1S/C15H12F3IN2O3/c16-10-3-2-9(15(23)21-24-6-5-22)14(13(10)18)20-12-4-1-8(19)7-11(12)17/h1-4,7,20,22H,5-6H2,(H,21,23)
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Article
PubMed
n/an/a 13n/an/an/an/an/an/a



The University of Michigan Medical School

Curated by ChEMBL


Assay Description
Inhibition of purified MEK1 (unknown origin) assessed as reduction in phosphorylation of inactive Erk2 incubated for 30 mins by Kinase-Glo luminescen...


J Med Chem 59: 2512-22 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01655
BindingDB Entry DOI: 10.7270/Q2FB54W9
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (Human))
BDBM104963
PNG
(CHEMBL507361 | US11147816, PD0325901 | US11701360,...)
Show SMILES OC[C@@H](O)CONC(=O)c1ccc(F)c(F)c1Nc1ccc(I)cc1F |r|
Show InChI InChI=1S/C16H14F3IN2O4/c17-11-3-2-10(16(25)22-26-7-9(24)6-23)15(14(11)19)21-13-4-1-8(20)5-12(13)18/h1-5,9,21,23-24H,6-7H2,(H,22,25)/t9-/m1/s1
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Article
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n/an/a 15n/an/an/an/an/an/a



The University of Michigan Medical School

Curated by ChEMBL


Assay Description
Inhibition of purified MEK1 (unknown origin) assessed as reduction in phosphorylation of inactive Erk2 incubated for 30 mins by Kinase-Glo luminescen...


J Med Chem 59: 2512-22 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01655
BindingDB Entry DOI: 10.7270/Q2FB54W9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dual specificity mitogen-activated protein kinase kinase 1


(Mus musculus)
BDBM50180839
PNG
(CHEMBL1998165)
Show SMILES CNCCONC(=O)c1ccc(F)c(F)c1Nc1ccc(I)cc1F
Show InChI InChI=1S/C16H15F3IN3O2/c1-21-6-7-25-23-16(24)10-3-4-11(17)14(19)15(10)22-13-5-2-9(20)8-12(13)18/h2-5,8,21-22H,6-7H2,1H3,(H,23,24)
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n/an/a 20n/an/an/an/an/an/a



The University of Michigan Medical School

Curated by ChEMBL


Assay Description
Inhibition of MEK1 in mouse C26 cells assessed as inhibition of ERK1/2 phosphorylation incubated for 1 hr by Western blotting


J Med Chem 59: 2512-22 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01655
BindingDB Entry DOI: 10.7270/Q2FB54W9
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (Human))
BDBM50180835
PNG
(CHEMBL3819520)
Show SMILES FC(F)c1nc2ccccc2n1-c1nc(nc(n1)N1CCN(CC1)S(=O)(=O)CCCCNCCONC(=O)c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CCOCC1
Show InChI InChI=1S/C38H41F5IN11O5S/c39-26-9-8-25(32(31(26)41)46-28-10-7-24(44)23-27(28)40)35(56)51-60-19-12-45-11-3-4-22-61(57,58)54-15-13-52(14-16-54)36-48-37(53-17-20-59-21-18-53)50-38(49-36)55-30-6-2-1-5-29(30)47-34(55)33(42)43/h1-2,5-10,23,33,45-46H,3-4,11-22H2,(H,51,56)
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n/an/a 57n/an/an/an/an/an/a



The University of Michigan Medical School

Curated by ChEMBL


Assay Description
Inhibition of purified MEK1 (unknown origin) assessed as reduction in phosphorylation of inactive Erk2 incubated for 30 mins by Kinase-Glo luminescen...


J Med Chem 59: 2512-22 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01655
BindingDB Entry DOI: 10.7270/Q2FB54W9
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%