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PubMed code 25766633

Compile data set for download or QSAR
Found 9 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))		BDBM50066137
PNG
(CHEMBL3400287)
Show SMILES CN(C)C(=O)Oc1ccc2c(C)c(Cc3cccc(c3)N3CCCS3(=O)=O)c(=O)oc2c1
Show InChI InChI=1S/C23H24N2O6S/c1-15-19-9-8-18(30-23(27)24(2)3)14-21(19)31-22(26)20(15)13-16-6-4-7-17(12-16)25-10-5-11-32(25,28)29/h4,6-9,12,14H,5,10-11,13H2,1-3H3
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n/an/a 27n/an/an/an/an/an/a



The University of Michigan Medical School

Curated by ChEMBL


Assay Description
Inhibition of MEK1 (unknown origin)

Bioorg Med Chem 23: 1386-94 (2015)


Article DOI: 10.1016/j.bmc.2015.02.053
BindingDB Entry DOI: 10.7270/Q2G162H4
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (Human))		BDBM50066141
PNG
(CHEMBL3402993)
Show SMILES CN(C)C(=O)Oc1ccc2c(C)c(Cc3cccc(c3)[N+]([O-])=O)c(=O)oc2c1
Show InChI InChI=1S/C20H18N2O6/c1-12-16-8-7-15(27-20(24)21(2)3)11-18(16)28-19(23)17(12)10-13-5-4-6-14(9-13)22(25)26/h4-9,11H,10H2,1-3H3
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n/an/a 28n/an/an/an/an/an/a



The University of Michigan Medical School

Curated by ChEMBL


Assay Description
Inhibition of MEK1 (unknown origin)

Bioorg Med Chem 23: 1386-94 (2015)


Article DOI: 10.1016/j.bmc.2015.02.053
BindingDB Entry DOI: 10.7270/Q2G162H4
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (Human))		BDBM50066139
PNG
(CHEMBL3400285)
Show SMILES CN(C)C(=O)Oc1ccc2c(C)c(Cc3cccc(NS(=O)(=O)CCCCl)c3)c(=O)oc2c1
Show InChI InChI=1S/C23H25ClN2O6S/c1-15-19-9-8-18(31-23(28)26(2)3)14-21(19)32-22(27)20(15)13-16-6-4-7-17(12-16)25-33(29,30)11-5-10-24/h4,6-9,12,14,25H,5,10-11,13H2,1-3H3
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n/an/a 39n/an/an/an/an/an/a



The University of Michigan Medical School

Curated by ChEMBL


Assay Description
Inhibition of MEK1 (unknown origin)

Bioorg Med Chem 23: 1386-94 (2015)


Article DOI: 10.1016/j.bmc.2015.02.053
BindingDB Entry DOI: 10.7270/Q2G162H4
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (Human))		BDBM50066138
PNG
(CHEMBL3400286)
Show SMILES CN(C)C(=O)Oc1ccc2c(C)c(Cc3cccc(c3)N(C)S(=O)(=O)CCCCl)c(=O)oc2c1
Show InChI InChI=1S/C24H27ClN2O6S/c1-16-20-10-9-19(32-24(29)26(2)3)15-22(20)33-23(28)21(16)14-17-7-5-8-18(13-17)27(4)34(30,31)12-6-11-25/h5,7-10,13,15H,6,11-12,14H2,1-4H3
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n/an/a 58n/an/an/an/an/an/a



The University of Michigan Medical School

Curated by ChEMBL


Assay Description
Inhibition of MEK1 (unknown origin)

Bioorg Med Chem 23: 1386-94 (2015)


Article DOI: 10.1016/j.bmc.2015.02.053
BindingDB Entry DOI: 10.7270/Q2G162H4
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (Human))		BDBM50066136
PNG
(CHEMBL3400291)
Show SMILES CN(C)C(=O)Oc1ccc2c(C)c(Cc3cccc(c3)N(C)S(=O)(=O)CCCNCCCCCC(=O)N3CCN(CC3)c3nc(nc(n3)-n3c(nc4ccccc34)C(F)F)N3CCOCC3)c(=O)oc2c1
Show InChI InChI=1S/C49H59F2N11O8S/c1-33-37-18-17-36(69-49(65)57(2)3)32-41(37)70-45(64)38(33)31-34-12-10-13-35(30-34)58(4)71(66,67)29-11-20-52-19-9-5-6-16-42(63)59-21-23-60(24-22-59)46-54-47(61-25-27-68-28-26-61)56-48(55-46)62-40-15-8-7-14-39(40)53-44(62)43(50)51/h7-8,10,12-15,17-18,30,32,43,52H,5-6,9,11,16,19-29,31H2,1-4H3
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n/an/a 473n/an/an/an/an/an/a



The University of Michigan Medical School

Curated by ChEMBL


Assay Description
Inhibition of MEK1 (unknown origin)

Bioorg Med Chem 23: 1386-94 (2015)


Article DOI: 10.1016/j.bmc.2015.02.053
BindingDB Entry DOI: 10.7270/Q2G162H4
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (Human))		BDBM50066140
PNG
(CHEMBL3402994)
Show SMILES CN(C)C(=O)Oc1ccc2c(C)c(Cc3cccc(N)c3)c(=O)oc2c1
Show InChI InChI=1S/C20H20N2O4/c1-12-16-8-7-15(25-20(24)22(2)3)11-18(16)26-19(23)17(12)10-13-5-4-6-14(21)9-13/h4-9,11H,10,21H2,1-3H3
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n/an/a 1.19E+3n/an/an/an/an/an/a



The University of Michigan Medical School

Curated by ChEMBL


Assay Description
Inhibition of MEK1 (unknown origin)

Bioorg Med Chem 23: 1386-94 (2015)


Article DOI: 10.1016/j.bmc.2015.02.053
BindingDB Entry DOI: 10.7270/Q2G162H4
More data for this
Ligand-Target Pair
Aurora kinase B


(Homo sapiens (Human))		BDBM50066136
PNG
(CHEMBL3400291)
Show SMILES CN(C)C(=O)Oc1ccc2c(C)c(Cc3cccc(c3)N(C)S(=O)(=O)CCCNCCCCCC(=O)N3CCN(CC3)c3nc(nc(n3)-n3c(nc4ccccc34)C(F)F)N3CCOCC3)c(=O)oc2c1
Show InChI InChI=1S/C49H59F2N11O8S/c1-33-37-18-17-36(69-49(65)57(2)3)32-41(37)70-45(64)38(33)31-34-12-10-13-35(30-34)58(4)71(66,67)29-11-20-52-19-9-5-6-16-42(63)59-21-23-60(24-22-59)46-54-47(61-25-27-68-28-26-61)56-48(55-46)62-40-15-8-7-14-39(40)53-44(62)43(50)51/h7-8,10,12-15,17-18,30,32,43,52H,5-6,9,11,16,19-29,31H2,1-4H3
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n/an/a>1.00E+4n/an/an/an/an/an/a



The University of Michigan Medical School

Curated by ChEMBL


Assay Description
Inhibition of AurB (unknown origin)

Bioorg Med Chem 23: 1386-94 (2015)


Article DOI: 10.1016/j.bmc.2015.02.053
BindingDB Entry DOI: 10.7270/Q2G162H4
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))		BDBM50066136
PNG
(CHEMBL3400291)
Show SMILES CN(C)C(=O)Oc1ccc2c(C)c(Cc3cccc(c3)N(C)S(=O)(=O)CCCNCCCCCC(=O)N3CCN(CC3)c3nc(nc(n3)-n3c(nc4ccccc34)C(F)F)N3CCOCC3)c(=O)oc2c1
Show InChI InChI=1S/C49H59F2N11O8S/c1-33-37-18-17-36(69-49(65)57(2)3)32-41(37)70-45(64)38(33)31-34-12-10-13-35(30-34)58(4)71(66,67)29-11-20-52-19-9-5-6-16-42(63)59-21-23-60(24-22-59)46-54-47(61-25-27-68-28-26-61)56-48(55-46)62-40-15-8-7-14-39(40)53-44(62)43(50)51/h7-8,10,12-15,17-18,30,32,43,52H,5-6,9,11,16,19-29,31H2,1-4H3
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n/an/a>1.00E+4n/an/an/an/an/an/a



The University of Michigan Medical School

Curated by ChEMBL


Assay Description
Inhibition of EGFR (unknown origin)

Bioorg Med Chem 23: 1386-94 (2015)


Article DOI: 10.1016/j.bmc.2015.02.053
BindingDB Entry DOI: 10.7270/Q2G162H4
More data for this
Ligand-Target Pair
Protein kinase C alpha type


(Homo sapiens (Human))		BDBM50066136
PNG
(CHEMBL3400291)
Show SMILES CN(C)C(=O)Oc1ccc2c(C)c(Cc3cccc(c3)N(C)S(=O)(=O)CCCNCCCCCC(=O)N3CCN(CC3)c3nc(nc(n3)-n3c(nc4ccccc34)C(F)F)N3CCOCC3)c(=O)oc2c1
Show InChI InChI=1S/C49H59F2N11O8S/c1-33-37-18-17-36(69-49(65)57(2)3)32-41(37)70-45(64)38(33)31-34-12-10-13-35(30-34)58(4)71(66,67)29-11-20-52-19-9-5-6-16-42(63)59-21-23-60(24-22-59)46-54-47(61-25-27-68-28-26-61)56-48(55-46)62-40-15-8-7-14-39(40)53-44(62)43(50)51/h7-8,10,12-15,17-18,30,32,43,52H,5-6,9,11,16,19-29,31H2,1-4H3
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n/an/a>1.00E+4n/an/an/an/an/an/a



The University of Michigan Medical School

Curated by ChEMBL


Assay Description
Inhibition of PKC-alpha (unknown origin)

Bioorg Med Chem 23: 1386-94 (2015)


Article DOI: 10.1016/j.bmc.2015.02.053
BindingDB Entry DOI: 10.7270/Q2G162H4
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%