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PubMed code 28011204

Compile data set for download or QSAR
Found 65 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
TAK1/TAB1


(Homo sapiens (Human))
BDBM50209651
PNG
(CHEMBL3883384)
Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc(Cl)c(Nc3ccccc3NC(=O)C=C)n2)cc1
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160n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Time-dependent inhibition of TAB1 fused TAK1 (unknown origin) using FAM-LRRKtide as substrate by mobility shift assay


Bioorg Med Chem 25: 838-846 (2017)


Article DOI: 10.1016/j.bmc.2016.11.035
More data for this
Ligand-Target Pair
TAK1/TAB1


(Homo sapiens (Human))
BDBM50209760
PNG
(CHEMBL3885421)
Show SMILES CC(=O)N1CCN(CC1)c1cccc(Nc2ncc(Cl)c(Nc3ccccc3OC(=O)C=C)n2)c1
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n/an/a 1.70n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human GST-tagged TAK1 expressed in baculovirus expression system after 1 hr by TR-FRET based LanthaScreen assay


Bioorg Med Chem 25: 838-846 (2017)


Article DOI: 10.1016/j.bmc.2016.11.035
More data for this
Ligand-Target Pair
TAK1/TAB1


(Homo sapiens (Human))
BDBM50209759
PNG
(CHEMBL3884839)
Show SMILES COCCn1cc(Nc2ncc(Cl)c(Oc3ccccc3NC(=O)C=C)n2)cn1
PDB
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n/an/a 2.40n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human GST-tagged TAK1 expressed in baculovirus expression system after 1 hr by TR-FRET based LanthaScreen assay


Bioorg Med Chem 25: 838-846 (2017)


Article DOI: 10.1016/j.bmc.2016.11.035
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (Human))
BDBM50042034
PNG
((5Z)-7-Oxozeaenol | 5Z-7-Oxozeaenol | CHEBI:67559 ...)
Show SMILES COc1cc(O)c2c(c1)\C=C\C[C@H](O)[C@H](O)C(=O)\C=C/C[C@H](C)OC2=O |r,c:19,t:10|
Show InChI InChI=1/C19H22O7/c1-11-5-3-7-14(20)18(23)15(21)8-4-6-12-9-13(25-2)10-16(22)17(12)19(24)26-11/h3-4,6-7,9-11,15,18,21-23H,5,8H2,1-2H3/b6-4+,7-3-/t11-,15-,18+/s2
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n/an/a 2.90n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human His-tagged MEK1 expressed in baculovirus expression system after 1 hr by TR-FRET based LanthaScreen assay


Bioorg Med Chem 25: 838-846 (2017)


Article DOI: 10.1016/j.bmc.2016.11.035
More data for this
Ligand-Target Pair
TAK1/TAB1


(Homo sapiens (Human))
BDBM50209653
PNG
(CHEMBL3884616)
Show SMILES Clc1cnc(Nc2cccc(c2)N2CCOCC2)nc1Nc1ccccc1OC(=O)C=C
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n/an/a 3.20n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human GST-tagged TAK1 expressed in baculovirus expression system after 1 hr by TR-FRET based LanthaScreen assay


Bioorg Med Chem 25: 838-846 (2017)


Article DOI: 10.1016/j.bmc.2016.11.035
More data for this
Ligand-Target Pair
TAK1/TAB1


(Homo sapiens (Human))
BDBM50209662
PNG
(CHEMBL3884569)
Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc(Cl)c(Nc3ccccc3OC(=O)C=C)n2)cc1
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n/an/a 3.30n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human GST-tagged TAK1 expressed in baculovirus expression system after 1 hr by TR-FRET based LanthaScreen assay


Bioorg Med Chem 25: 838-846 (2017)


Article DOI: 10.1016/j.bmc.2016.11.035
More data for this
Ligand-Target Pair
TAK1/TAB1


(Homo sapiens (Human))
BDBM50209657
PNG
(CHEMBL3884229)
Show SMILES Clc1cnc(Nc2ccc(cc2)N2CCOCC2)nc1Nc1ccccc1OC(=O)C=C
PDB
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n/an/a 4.40n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human GST-tagged TAK1 expressed in baculovirus expression system after 1 hr by TR-FRET based LanthaScreen assay


Bioorg Med Chem 25: 838-846 (2017)


Article DOI: 10.1016/j.bmc.2016.11.035
More data for this
Ligand-Target Pair
TAK1/TAB1


(Homo sapiens (Human))
BDBM50209660
PNG
(CHEMBL3884281)
Show SMILES Clc1cnc(Nc2cnn(c2)C2CCOCC2)nc1Oc1ccccc1NC(=O)C=C
PDB
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n/an/a 4.60n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human GST-tagged TAK1 expressed in baculovirus expression system after 1 hr by TR-FRET based LanthaScreen assay


Bioorg Med Chem 25: 838-846 (2017)


Article DOI: 10.1016/j.bmc.2016.11.035
More data for this
Ligand-Target Pair
TAK1/TAB1


(Homo sapiens (Human))
BDBM50209748
PNG
(CHEMBL3884960)
Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc(Cl)c(Oc3ccccc3NC(=O)C=C)n2)cc1
PDB
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n/an/a 5.10n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human GST-tagged TAK1 expressed in baculovirus expression system after 1 hr by TR-FRET based LanthaScreen assay


Bioorg Med Chem 25: 838-846 (2017)


Article DOI: 10.1016/j.bmc.2016.11.035
More data for this
Ligand-Target Pair
TAK1/TAB1


(Homo sapiens (Human))
BDBM50042034
PNG
((5Z)-7-Oxozeaenol | 5Z-7-Oxozeaenol | CHEBI:67559 ...)
Show SMILES COc1cc(O)c2c(c1)\C=C\C[C@H](O)[C@H](O)C(=O)\C=C/C[C@H](C)OC2=O |r,c:19,t:10|
Show InChI InChI=1/C19H22O7/c1-11-5-3-7-14(20)18(23)15(21)8-4-6-12-9-13(25-2)10-16(22)17(12)19(24)26-11/h3-4,6-7,9-11,15,18,21-23H,5,8H2,1-2H3/b6-4+,7-3-/t11-,15-,18+/s2
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n/an/a 5.60n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human GST-tagged TAK1 expressed in baculovirus expression system after 1 hr by TR-FRET based LanthaScreen assay


Bioorg Med Chem 25: 838-846 (2017)


Article DOI: 10.1016/j.bmc.2016.11.035
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
TAK1/TAB1


(Homo sapiens (Human))
BDBM50209753
PNG
(CHEMBL3884642)
Show SMILES FC(F)n1cc(Nc2ncc(Cl)c(Oc3ccccc3NC(=O)C=C)n2)cn1
PDB
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n/an/a 7n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human GST-tagged TAK1 expressed in baculovirus expression system after 1 hr by TR-FRET based LanthaScreen assay


Bioorg Med Chem 25: 838-846 (2017)


Article DOI: 10.1016/j.bmc.2016.11.035
More data for this
Ligand-Target Pair
TAK1/TAB1


(Homo sapiens (Human))
BDBM50209758
PNG
(CHEMBL3884143)
Show SMILES Cn1cc(Nc2ncc(Cl)c(Oc3ccccc3NC(=O)C=C)n2)cn1
PDB
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n/an/a 7.30n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human GST-tagged TAK1 expressed in baculovirus expression system after 1 hr by TR-FRET based LanthaScreen assay


Bioorg Med Chem 25: 838-846 (2017)


Article DOI: 10.1016/j.bmc.2016.11.035
More data for this
Ligand-Target Pair
TAK1/TAB1


(Homo sapiens (Human))
BDBM50209759
PNG
(CHEMBL3884839)
Show SMILES COCCn1cc(Nc2ncc(Cl)c(Oc3ccccc3NC(=O)C=C)n2)cn1
PDB
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n/an/a 7.60n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Time-dependent inhibition of TAB1 fused TAK1 (unknown origin) using FAM-LRRKtide as substrate by mobility shift assay


Bioorg Med Chem 25: 838-846 (2017)


Article DOI: 10.1016/j.bmc.2016.11.035
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (Human))
BDBM50209660
PNG
(CHEMBL3884281)
Show SMILES Clc1cnc(Nc2cnn(c2)C2CCOCC2)nc1Oc1ccccc1NC(=O)C=C
PDB
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n/an/a 8.20n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human His-tagged MEK1 expressed in baculovirus expression system after 1 hr by TR-FRET based LanthaScreen assay


Bioorg Med Chem 25: 838-846 (2017)


Article DOI: 10.1016/j.bmc.2016.11.035
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (Human))
BDBM50209759
PNG
(CHEMBL3884839)
Show SMILES COCCn1cc(Nc2ncc(Cl)c(Oc3ccccc3NC(=O)C=C)n2)cn1
PDB
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n/an/a 8.5n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human His-tagged MEK1 expressed in baculovirus expression system after 1 hr by TR-FRET based LanthaScreen assay


Bioorg Med Chem 25: 838-846 (2017)


Article DOI: 10.1016/j.bmc.2016.11.035
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (Human))
BDBM50209657
PNG
(CHEMBL3884229)
Show SMILES Clc1cnc(Nc2ccc(cc2)N2CCOCC2)nc1Nc1ccccc1OC(=O)C=C
PDB
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n/an/a 8.90n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human His-tagged MEK1 expressed in baculovirus expression system after 1 hr by TR-FRET based LanthaScreen assay


Bioorg Med Chem 25: 838-846 (2017)


Article DOI: 10.1016/j.bmc.2016.11.035
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (Human))
BDBM50209760
PNG
(CHEMBL3885421)
Show SMILES CC(=O)N1CCN(CC1)c1cccc(Nc2ncc(Cl)c(Nc3ccccc3OC(=O)C=C)n2)c1
PDB
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n/an/a 9.5n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human His-tagged MEK1 expressed in baculovirus expression system after 1 hr by TR-FRET based LanthaScreen assay


Bioorg Med Chem 25: 838-846 (2017)


Article DOI: 10.1016/j.bmc.2016.11.035
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (Human))
BDBM50209758
PNG
(CHEMBL3884143)
Show SMILES Cn1cc(Nc2ncc(Cl)c(Oc3ccccc3NC(=O)C=C)n2)cn1
PDB
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n/an/a 9.80n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human His-tagged MEK1 expressed in baculovirus expression system after 1 hr by TR-FRET based LanthaScreen assay


Bioorg Med Chem 25: 838-846 (2017)


Article DOI: 10.1016/j.bmc.2016.11.035
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (Human))
BDBM50209653
PNG
(CHEMBL3884616)
Show SMILES Clc1cnc(Nc2cccc(c2)N2CCOCC2)nc1Nc1ccccc1OC(=O)C=C
PDB
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n/an/a 11n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human His-tagged MEK1 expressed in baculovirus expression system after 1 hr by TR-FRET based LanthaScreen assay


Bioorg Med Chem 25: 838-846 (2017)


Article DOI: 10.1016/j.bmc.2016.11.035
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (Human))
BDBM50209662
PNG
(CHEMBL3884569)
Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc(Cl)c(Nc3ccccc3OC(=O)C=C)n2)cc1
PDB
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n/an/a 16n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human His-tagged MEK1 expressed in baculovirus expression system after 1 hr by TR-FRET based LanthaScreen assay


Bioorg Med Chem 25: 838-846 (2017)


Article DOI: 10.1016/j.bmc.2016.11.035
More data for this
Ligand-Target Pair
TAK1/TAB1


(Homo sapiens (Human))
BDBM50209656
PNG
(CHEMBL3883823)
Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc(Cl)c(Oc3ccccc3NC(=O)CCl)n2)cc1
PDB
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n/an/a 25n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human GST-tagged TAK1 expressed in baculovirus expression system after 1 hr by TR-FRET based LanthaScreen assay


Bioorg Med Chem 25: 838-846 (2017)


Article DOI: 10.1016/j.bmc.2016.11.035
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (Human))
BDBM50209753
PNG
(CHEMBL3884642)
Show SMILES FC(F)n1cc(Nc2ncc(Cl)c(Oc3ccccc3NC(=O)C=C)n2)cn1
PDB
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n/an/a 26n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human His-tagged MEK1 expressed in baculovirus expression system after 1 hr by TR-FRET based LanthaScreen assay


Bioorg Med Chem 25: 838-846 (2017)


Article DOI: 10.1016/j.bmc.2016.11.035
More data for this
Ligand-Target Pair
TAK1/TAB1


(Homo sapiens (Human))
BDBM50209762
PNG
(CHEMBL3885166)
Show SMILES CN1CCN(CC1)c1ccc(Nc2nc(Oc3ccc(NC(=O)C=C)cc3)c3cc[nH]c3n2)cc1
PDB
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n/an/a 34n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human GST-tagged TAK1 expressed in baculovirus expression system after 1 hr by TR-FRET based LanthaScreen assay


Bioorg Med Chem 25: 838-846 (2017)


Article DOI: 10.1016/j.bmc.2016.11.035
More data for this
Ligand-Target Pair
TAK1/TAB1


(Homo sapiens (Human))
BDBM50209651
PNG
(CHEMBL3883384)
Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc(Cl)c(Nc3ccccc3NC(=O)C=C)n2)cc1
PDB
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n/an/a 50n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human GST-tagged TAK1 expressed in baculovirus expression system after 1 hr by TR-FRET based LanthaScreen assay


Bioorg Med Chem 25: 838-846 (2017)


Article DOI: 10.1016/j.bmc.2016.11.035
More data for this
Ligand-Target Pair
TAK1/TAB1


(Homo sapiens (Human))
BDBM50209755
PNG
(CHEMBL3884914)
Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc(C3CC3)c(Oc3ccccc3NC(=O)C=C)n2)cc1
PDB
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n/an/a 57n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human GST-tagged TAK1 expressed in baculovirus expression system after 1 hr by TR-FRET based LanthaScreen assay


Bioorg Med Chem 25: 838-846 (2017)


Article DOI: 10.1016/j.bmc.2016.11.035
More data for this
Ligand-Target Pair
TAK1/TAB1


(Homo sapiens (Human))
BDBM50209673
PNG
(CHEMBL3883761)
Show SMILES COc1cnc(Nc2ccc(cc2)N2CCN(C)CC2)nc1Oc1ccccc1NC(=O)C=C
PDB
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n/an/a 75n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human GST-tagged TAK1 expressed in baculovirus expression system after 1 hr by TR-FRET based LanthaScreen assay


Bioorg Med Chem 25: 838-846 (2017)


Article DOI: 10.1016/j.bmc.2016.11.035
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (Human))
BDBM50209748
PNG
(CHEMBL3884960)
Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc(Cl)c(Oc3ccccc3NC(=O)C=C)n2)cc1
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n/an/a 78n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human His-tagged MEK1 expressed in baculovirus expression system after 1 hr by TR-FRET based LanthaScreen assay


Bioorg Med Chem 25: 838-846 (2017)


Article DOI: 10.1016/j.bmc.2016.11.035
More data for this
Ligand-Target Pair
TAK1/TAB1


(Homo sapiens (Human))
BDBM50209757
PNG
(CHEMBL3884813)
Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc(Cl)c(Sc3ccccc3NC(=O)C=C)n2)cc1
PDB
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n/an/a 83n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human GST-tagged TAK1 expressed in baculovirus expression system after 1 hr by TR-FRET based LanthaScreen assay


Bioorg Med Chem 25: 838-846 (2017)


Article DOI: 10.1016/j.bmc.2016.11.035
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50209759
PNG
(CHEMBL3884839)
Show SMILES COCCn1cc(Nc2ncc(Cl)c(Oc3ccccc3NC(=O)C=C)n2)cn1
PDB
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n/an/a 90n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human GST-tagged ERK2 expressed in Escherichia coli using Ser/Thr 03 as substrate after 1 hr by Z'-Lyte assay


Bioorg Med Chem 25: 838-846 (2017)


Article DOI: 10.1016/j.bmc.2016.11.035
More data for this
Ligand-Target Pair
TAK1/TAB1


(Homo sapiens (Human))
BDBM50209752
PNG
(CHEMBL3885038)
Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc(C)c(Oc3ccccc3NC(=O)C=C)n2)cc1
PDB
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n/an/a 92n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human GST-tagged TAK1 expressed in baculovirus expression system after 1 hr by TR-FRET based LanthaScreen assay


Bioorg Med Chem 25: 838-846 (2017)


Article DOI: 10.1016/j.bmc.2016.11.035
More data for this
Ligand-Target Pair
TAK1/TAB1


(Homo sapiens (Human))
BDBM50209651
PNG
(CHEMBL3883384)
Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc(Cl)c(Nc3ccccc3NC(=O)C=C)n2)cc1
PDB
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n/an/a 125n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Time-dependent inhibition of TAB1 fused TAK1 (unknown origin) using FAM-LRRKtide as substrate by mobility shift assay


Bioorg Med Chem 25: 838-846 (2017)


Article DOI: 10.1016/j.bmc.2016.11.035
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (Human))
BDBM50209651
PNG
(CHEMBL3883384)
Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc(Cl)c(Nc3ccccc3NC(=O)C=C)n2)cc1
PDB
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n/an/a 142n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human His-tagged MEK1 expressed in baculovirus expression system after 1 hr by TR-FRET based LanthaScreen assay


Bioorg Med Chem 25: 838-846 (2017)


Article DOI: 10.1016/j.bmc.2016.11.035
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50209760
PNG
(CHEMBL3885421)
Show SMILES CC(=O)N1CCN(CC1)c1cccc(Nc2ncc(Cl)c(Nc3ccccc3OC(=O)C=C)n2)c1
PDB
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n/an/a 225n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human GST-tagged ERK2 expressed in Escherichia coli using Ser/Thr 03 as substrate after 1 hr by Z'-Lyte assay


Bioorg Med Chem 25: 838-846 (2017)


Article DOI: 10.1016/j.bmc.2016.11.035
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50209753
PNG
(CHEMBL3884642)
Show SMILES FC(F)n1cc(Nc2ncc(Cl)c(Oc3ccccc3NC(=O)C=C)n2)cn1
PDB
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n/an/a 242n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human GST-tagged ERK2 expressed in Escherichia coli using Ser/Thr 03 as substrate after 1 hr by Z'-Lyte assay


Bioorg Med Chem 25: 838-846 (2017)


Article DOI: 10.1016/j.bmc.2016.11.035
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50209662
PNG
(CHEMBL3884569)
Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc(Cl)c(Nc3ccccc3OC(=O)C=C)n2)cc1
PDB
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n/an/a 277n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human GST-tagged ERK2 expressed in Escherichia coli using Ser/Thr 03 as substrate after 1 hr by Z'-Lyte assay


Bioorg Med Chem 25: 838-846 (2017)


Article DOI: 10.1016/j.bmc.2016.11.035
More data for this
Ligand-Target Pair
TAK1/TAB1


(Homo sapiens (Human))
BDBM50209761
PNG
(CHEMBL3885007)
Show SMILES COc1cc(ccc1Nc1ncc(Cl)c(Nc2ccccc2OC(=O)C=C)n1)N1CCN(C)CC1
PDB
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n/an/a 342n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human GST-tagged TAK1 expressed in baculovirus expression system after 1 hr by TR-FRET based LanthaScreen assay


Bioorg Med Chem 25: 838-846 (2017)


Article DOI: 10.1016/j.bmc.2016.11.035
More data for this
Ligand-Target Pair
TAK1/TAB1


(Homo sapiens (Human))
BDBM50209748
PNG
(CHEMBL3884960)
Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc(Cl)c(Oc3ccccc3NC(=O)C=C)n2)cc1
PDB
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n/an/a 360n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Time-dependent inhibition of TAB1 fused TAK1 (unknown origin) using FAM-LRRKtide as substrate by mobility shift assay


Bioorg Med Chem 25: 838-846 (2017)


Article DOI: 10.1016/j.bmc.2016.11.035
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50209657
PNG
(CHEMBL3884229)
Show SMILES Clc1cnc(Nc2ccc(cc2)N2CCOCC2)nc1Nc1ccccc1OC(=O)C=C
PDB
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n/an/a 361n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human GST-tagged ERK2 expressed in Escherichia coli using Ser/Thr 03 as substrate after 1 hr by Z'-Lyte assay


Bioorg Med Chem 25: 838-846 (2017)


Article DOI: 10.1016/j.bmc.2016.11.035
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50209653
PNG
(CHEMBL3884616)
Show SMILES Clc1cnc(Nc2cccc(c2)N2CCOCC2)nc1Nc1ccccc1OC(=O)C=C
PDB
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n/an/a 736n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human GST-tagged ERK2 expressed in Escherichia coli using Ser/Thr 03 as substrate after 1 hr by Z'-Lyte assay


Bioorg Med Chem 25: 838-846 (2017)


Article DOI: 10.1016/j.bmc.2016.11.035
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50042034
PNG
((5Z)-7-Oxozeaenol | 5Z-7-Oxozeaenol | CHEBI:67559 ...)
Show SMILES COc1cc(O)c2c(c1)\C=C\C[C@H](O)[C@H](O)C(=O)\C=C/C[C@H](C)OC2=O |r,c:19,t:10|
Show InChI InChI=1/C19H22O7/c1-11-5-3-7-14(20)18(23)15(21)8-4-6-12-9-13(25-2)10-16(22)17(12)19(24)26-11/h3-4,6-7,9-11,15,18,21-23H,5,8H2,1-2H3/b6-4+,7-3-/t11-,15-,18+/s2
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n/an/a 738n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human GST-tagged ERK2 expressed in Escherichia coli using Ser/Thr 03 as substrate after 1 hr by Z'-Lyte assay


Bioorg Med Chem 25: 838-846 (2017)


Article DOI: 10.1016/j.bmc.2016.11.035
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (Human))
BDBM50209755
PNG
(CHEMBL3884914)
Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc(C3CC3)c(Oc3ccccc3NC(=O)C=C)n2)cc1
PDB
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n/an/a 763n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human His-tagged MEK1 expressed in baculovirus expression system after 1 hr by TR-FRET based LanthaScreen assay


Bioorg Med Chem 25: 838-846 (2017)


Article DOI: 10.1016/j.bmc.2016.11.035
More data for this
Ligand-Target Pair
TAK1/TAB1


(Homo sapiens (Human))
BDBM50209652
PNG
(CHEMBL3884555)
Show SMILES CN1CCN(CC1)c1ccc(Nc2nccc(Oc3ccccc3NC(=O)C=C)n2)cc1
PDB
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n/an/a 950n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human GST-tagged TAK1 expressed in baculovirus expression system after 1 hr by TR-FRET based LanthaScreen assay


Bioorg Med Chem 25: 838-846 (2017)


Article DOI: 10.1016/j.bmc.2016.11.035
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50209651
PNG
(CHEMBL3883384)
Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc(Cl)c(Nc3ccccc3NC(=O)C=C)n2)cc1
PDB
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n/an/a 1.09E+3n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human GST-tagged ERK2 expressed in Escherichia coli using Ser/Thr 03 as substrate after 1 hr by Z'-Lyte assay


Bioorg Med Chem 25: 838-846 (2017)


Article DOI: 10.1016/j.bmc.2016.11.035
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (Human))
BDBM50209673
PNG
(CHEMBL3883761)
Show SMILES COc1cnc(Nc2ccc(cc2)N2CCN(C)CC2)nc1Oc1ccccc1NC(=O)C=C
PDB
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n/an/a 1.30E+3n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human His-tagged MEK1 expressed in baculovirus expression system after 1 hr by TR-FRET based LanthaScreen assay


Bioorg Med Chem 25: 838-846 (2017)


Article DOI: 10.1016/j.bmc.2016.11.035
More data for this
Ligand-Target Pair
TAK1/TAB1


(Homo sapiens (Human))
BDBM50209754
PNG
(CHEMBL3884293)
Show SMILES CCC(=O)Nc1ccccc1Nc1nc(Nc2ccc(cc2)N2CCN(C)CC2)ncc1Cl
PDB
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n/an/a 1.63E+3n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human GST-tagged TAK1 expressed in baculovirus expression system after 1 hr by TR-FRET based LanthaScreen assay


Bioorg Med Chem 25: 838-846 (2017)


Article DOI: 10.1016/j.bmc.2016.11.035
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (Human))
BDBM50209752
PNG
(CHEMBL3885038)
Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc(C)c(Oc3ccccc3NC(=O)C=C)n2)cc1
PDB
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n/an/a 1.63E+3n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human His-tagged MEK1 expressed in baculovirus expression system after 1 hr by TR-FRET based LanthaScreen assay


Bioorg Med Chem 25: 838-846 (2017)


Article DOI: 10.1016/j.bmc.2016.11.035
More data for this
Ligand-Target Pair
TAK1/TAB1


(Homo sapiens (Human))
BDBM50209672
PNG
(CHEMBL3884222)
Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc(Cl)c(Oc3ccc(NC(C)=O)cc3NC(=O)C=C)n2)cc1
PDB
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n/an/a 1.64E+3n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human GST-tagged TAK1 expressed in baculovirus expression system after 1 hr by TR-FRET based LanthaScreen assay


Bioorg Med Chem 25: 838-846 (2017)


Article DOI: 10.1016/j.bmc.2016.11.035
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50209673
PNG
(CHEMBL3883761)
Show SMILES COc1cnc(Nc2ccc(cc2)N2CCN(C)CC2)nc1Oc1ccccc1NC(=O)C=C
PDB
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n/an/a 1.67E+3n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human GST-tagged ERK2 expressed in Escherichia coli using Ser/Thr 03 as substrate after 1 hr by Z'-Lyte assay


Bioorg Med Chem 25: 838-846 (2017)


Article DOI: 10.1016/j.bmc.2016.11.035
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (Human))
BDBM50209757
PNG
(CHEMBL3884813)
Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc(Cl)c(Sc3ccccc3NC(=O)C=C)n2)cc1
PDB
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n/an/a 2.48E+3n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human His-tagged MEK1 expressed in baculovirus expression system after 1 hr by TR-FRET based LanthaScreen assay


Bioorg Med Chem 25: 838-846 (2017)


Article DOI: 10.1016/j.bmc.2016.11.035
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (Human))
BDBM50209656
PNG
(CHEMBL3883823)
Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc(Cl)c(Oc3ccccc3NC(=O)CCl)n2)cc1
PDB
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n/an/a 2.50E+3n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human His-tagged MEK1 expressed in baculovirus expression system after 1 hr by TR-FRET based LanthaScreen assay


Bioorg Med Chem 25: 838-846 (2017)


Article DOI: 10.1016/j.bmc.2016.11.035
More data for this
Ligand-Target Pair
TAK1/TAB1


(Homo sapiens (Human))
BDBM50209756
PNG
(CHEMBL3884215)
Show SMILES CN1CCN(CC1)c1ccc(Nc2nc(N)c(Cl)c(Oc3ccccc3NC(=O)C=C)n2)cc1
PDB
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n/an/a 2.75E+3n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human GST-tagged TAK1 expressed in baculovirus expression system after 1 hr by TR-FRET based LanthaScreen assay


Bioorg Med Chem 25: 838-846 (2017)


Article DOI: 10.1016/j.bmc.2016.11.035
More data for this
Ligand-Target Pair
TAK1/TAB1


(Homo sapiens (Human))
BDBM50209655
PNG
(CHEMBL3885053)
Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc3ccn(-c4ccccc4NC(=O)C=C)c3n2)cc1
PDB
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n/an/a 3.01E+3n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human GST-tagged TAK1 expressed in baculovirus expression system after 1 hr by TR-FRET based LanthaScreen assay


Bioorg Med Chem 25: 838-846 (2017)


Article DOI: 10.1016/j.bmc.2016.11.035
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50209758
PNG
(CHEMBL3884143)
Show SMILES Cn1cc(Nc2ncc(Cl)c(Oc3ccccc3NC(=O)C=C)n2)cn1
PDB
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n/an/a 3.14E+3n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human GST-tagged ERK2 expressed in Escherichia coli using Ser/Thr 03 as substrate after 1 hr by Z'-Lyte assay


Bioorg Med Chem 25: 838-846 (2017)


Article DOI: 10.1016/j.bmc.2016.11.035
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (Human))
BDBM50209652
PNG
(CHEMBL3884555)
Show SMILES CN1CCN(CC1)c1ccc(Nc2nccc(Oc3ccccc3NC(=O)C=C)n2)cc1
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n/an/a 4.47E+3n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human His-tagged MEK1 expressed in baculovirus expression system after 1 hr by TR-FRET based LanthaScreen assay


Bioorg Med Chem 25: 838-846 (2017)


Article DOI: 10.1016/j.bmc.2016.11.035
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50209660
PNG
(CHEMBL3884281)
Show SMILES Clc1cnc(Nc2cnn(c2)C2CCOCC2)nc1Oc1ccccc1NC(=O)C=C
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n/an/a 4.62E+3n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human GST-tagged ERK2 expressed in Escherichia coli using Ser/Thr 03 as substrate after 1 hr by Z'-Lyte assay


Bioorg Med Chem 25: 838-846 (2017)


Article DOI: 10.1016/j.bmc.2016.11.035
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (Human))
BDBM50209672
PNG
(CHEMBL3884222)
Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc(Cl)c(Oc3ccc(NC(C)=O)cc3NC(=O)C=C)n2)cc1
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n/an/a 4.81E+3n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human His-tagged MEK1 expressed in baculovirus expression system after 1 hr by TR-FRET based LanthaScreen assay


Bioorg Med Chem 25: 838-846 (2017)


Article DOI: 10.1016/j.bmc.2016.11.035
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50209755
PNG
(CHEMBL3884914)
Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc(C3CC3)c(Oc3ccccc3NC(=O)C=C)n2)cc1
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n/an/a 5.60E+3n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human GST-tagged ERK2 expressed in Escherichia coli using Ser/Thr 03 as substrate after 1 hr by Z'-Lyte assay


Bioorg Med Chem 25: 838-846 (2017)


Article DOI: 10.1016/j.bmc.2016.11.035
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (Human))
BDBM50209655
PNG
(CHEMBL3885053)
Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc3ccn(-c4ccccc4NC(=O)C=C)c3n2)cc1
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n/an/a 6.81E+3n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human His-tagged MEK1 expressed in baculovirus expression system after 1 hr by TR-FRET based LanthaScreen assay


Bioorg Med Chem 25: 838-846 (2017)


Article DOI: 10.1016/j.bmc.2016.11.035
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50209748
PNG
(CHEMBL3884960)
Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc(Cl)c(Oc3ccccc3NC(=O)C=C)n2)cc1
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n/an/a 7.89E+3n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human GST-tagged ERK2 expressed in Escherichia coli using Ser/Thr 03 as substrate after 1 hr by Z'-Lyte assay


Bioorg Med Chem 25: 838-846 (2017)


Article DOI: 10.1016/j.bmc.2016.11.035
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50209752
PNG
(CHEMBL3885038)
Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc(C)c(Oc3ccccc3NC(=O)C=C)n2)cc1
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n/an/a 9.23E+3n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human GST-tagged ERK2 expressed in Escherichia coli using Ser/Thr 03 as substrate after 1 hr by Z'-Lyte assay


Bioorg Med Chem 25: 838-846 (2017)


Article DOI: 10.1016/j.bmc.2016.11.035
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50209655
PNG
(CHEMBL3885053)
Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc3ccn(-c4ccccc4NC(=O)C=C)c3n2)cc1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human GST-tagged ERK2 expressed in Escherichia coli using Ser/Thr 03 as substrate after 1 hr by Z'-Lyte assay


Bioorg Med Chem 25: 838-846 (2017)


Article DOI: 10.1016/j.bmc.2016.11.035
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (Human))
BDBM50209756
PNG
(CHEMBL3884215)
Show SMILES CN1CCN(CC1)c1ccc(Nc2nc(N)c(Cl)c(Oc3ccccc3NC(=O)C=C)n2)cc1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human His-tagged MEK1 expressed in baculovirus expression system after 1 hr by TR-FRET based LanthaScreen assay


Bioorg Med Chem 25: 838-846 (2017)


Article DOI: 10.1016/j.bmc.2016.11.035
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50209656
PNG
(CHEMBL3883823)
Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc(Cl)c(Oc3ccccc3NC(=O)CCl)n2)cc1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human GST-tagged ERK2 expressed in Escherichia coli using Ser/Thr 03 as substrate after 1 hr by Z'-Lyte assay


Bioorg Med Chem 25: 838-846 (2017)


Article DOI: 10.1016/j.bmc.2016.11.035
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (Human))
BDBM50209654
PNG
(CHEMBL3884614)
Show SMILES CCC(=O)Nc1ccccc1Oc1nc(Nc2ccc(cc2)N2CCN(C)CC2)ncc1Cl
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n/an/a>1.00E+4n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human His-tagged MEK1 expressed in baculovirus expression system after 1 hr by TR-FRET based LanthaScreen assay


Bioorg Med Chem 25: 838-846 (2017)


Article DOI: 10.1016/j.bmc.2016.11.035
More data for this
Ligand-Target Pair
TAK1/TAB1


(Homo sapiens (Human))
BDBM50209654
PNG
(CHEMBL3884614)
Show SMILES CCC(=O)Nc1ccccc1Oc1nc(Nc2ccc(cc2)N2CCN(C)CC2)ncc1Cl
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n/an/a>1.00E+4n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of full length recombinant human GST-tagged TAK1 expressed in baculovirus expression system after 1 hr by TR-FRET based LanthaScreen assay


Bioorg Med Chem 25: 838-846 (2017)


Article DOI: 10.1016/j.bmc.2016.11.035
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%