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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 196.2
BDBM50127028
Wt: 168.5
BDBM50127011
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Wt: 198.0
BDBM50127013
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Wt: 198.0
BDBM50127014
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Wt: 195.2
BDBM50127021
Wt: 164.1
BDBM50108777
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Wt: 199.2
BDBM50127032
Wt: 210.0
BDBM204460
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Wt: 119.1
BDBM50127012
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Wt: 211.2
BDBM50127023
Wt: 211.2
BDBM50127027
Wt: 196.2
BDBM50127030
Wt: 185.1
BDBM50127031
Wt: 199.2
BDBM50127034
Wt: 185.1
BDBM272539
Displayed 1 to 15 (of 4047 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 17 hits in this display   
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
Mitogen-activated protein kinase 1


(Homo sapiens (human))
BDBM204460
PNG
(US9242996, 135)
Show SMILES CC1(C)OB(OC1(C)C)C1=CCOCC1
Show InChI InChI=1S/C11H19BO3/c1-10(2)11(3,4)15-12(14-10)9-5-7-13-8-6-9/h5H,6-8H2,1-4H3
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n/an/a 0.631n/an/an/an/a7.5n/a



Novartis AG

US Patent


Assay Description
Compound potency against activated ERK2 was determined using a kinase assay that measures ERK2-catalyzed phosphorylation of biotinylated ERKtide pept...


US Patent US9242996 (2016)


BindingDB Entry DOI: 10.7270/Q2XP73RN
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (human))
BDBM272539
PNG
(US10065967, Example 5)
Show SMILES O=c1ccc2cc3cn[nH]c3cc2[nH]1
Show InChI InChI=1S/C10H5N3O/c14-10-2-1-6-3-7-5-11-13-9(7)4-8(6)12-10/h1-5H
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n/an/a 228n/an/an/an/an/an/a



Merck, Sharp & Dohme Corp.

US Patent


Assay Description
Activated ERK2 activity was determined in an IMAP-FP assay (Molecular Devices). Using this assay format, the potency (IC50) of each compound was dete...


US Patent US10065967 (2018)

More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (human))
BDBM50108777
PNG
(6,7-Dihydro-1H,5H-pyrrolo[2,3-c]azepine-4,8-dione ...)
Show SMILES O=C1CCNC(=O)c2[nH]ccc12
Show InChI InChI=1S/C8H8N2O2/c11-6-2-4-10-8(12)7-5(6)1-3-9-7/h1,3,9H,2,4H2,(H,10,12)
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n/an/a>2.50E+3n/an/an/an/an/an/a



University of Utah

Curated by ChEMBL


Assay Description
Inhibition of Mitogen-activated protein kinase (MAPK)phosphorylation by activated MEK-1


J Med Chem 45: 529-32 (2002)


Article DOI: 10.1021/jm0102856
BindingDB Entry DOI: 10.7270/Q2FQ9XCD
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (human))
BDBM50108777
PNG
(6,7-Dihydro-1H,5H-pyrrolo[2,3-c]azepine-4,8-dione ...)
Show SMILES O=C1CCNC(=O)c2[nH]ccc12
Show InChI InChI=1S/C8H8N2O2/c11-6-2-4-10-8(12)7-5(6)1-3-9-7/h1,3,9H,2,4H2,(H,10,12)
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n/an/a 2.50E+3n/an/an/an/an/an/a



University of Utah

Curated by ChEMBL


Assay Description
Inhibition of MEK1 phosphorylation by activated human recombinant Raf


J Med Chem 45: 529-32 (2002)


Article DOI: 10.1021/jm0102856
BindingDB Entry DOI: 10.7270/Q2FQ9XCD
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (human))
BDBM50127031
PNG
(CHEMBL3628361)
Show SMILES c1cc2nc(cnc2[nH]1)-c1cn[nH]c1
Show InChI InChI=1S/C9H7N5/c1-2-10-9-7(1)14-8(5-11-9)6-3-12-13-4-6/h1-5H,(H,10,11)(H,12,13)
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n/an/a 5.90E+3n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of ERK2 (unknown origin) using 5FAM-IPTSPITTTYFFFKKK as substrate after 1 hr by LC3K assay


Bioorg Med Chem Lett 25: 4728-32 (2015)


Article DOI: 10.1016/j.bmcl.2015.08.048
BindingDB Entry DOI: 10.7270/Q2TB18QM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 1


(Homo sapiens (human))
BDBM50127028
PNG
(CHEMBL3628256)
Show SMILES c1cc2nc(cnc2[nH]1)-c1ccncc1
Show InChI InChI=1S/C11H8N4/c1-4-12-5-2-8(1)10-7-14-11-9(15-10)3-6-13-11/h1-7H,(H,13,14)
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n/an/a 1.17E+4n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of ERK2 (unknown origin) using 5FAM-IPTSPITTTYFFFKKK as substrate after 1 hr by LC3K assay


Bioorg Med Chem Lett 25: 4728-32 (2015)


Article DOI: 10.1016/j.bmcl.2015.08.048
BindingDB Entry DOI: 10.7270/Q2TB18QM
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (human))
BDBM50127027
PNG
(CHEMBL3628255)
Show SMILES Oc1ccc(cc1)-c1cnc2[nH]ccc2n1
Show InChI InChI=1S/C12H9N3O/c16-9-3-1-8(2-4-9)11-7-14-12-10(15-11)5-6-13-12/h1-7,16H,(H,13,14)
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n/an/a 1.24E+4n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of ERK2 (unknown origin) using 5FAM-IPTSPITTTYFFFKKK as substrate after 1 hr by LC3K assay


Bioorg Med Chem Lett 25: 4728-32 (2015)


Article DOI: 10.1016/j.bmcl.2015.08.048
BindingDB Entry DOI: 10.7270/Q2TB18QM
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (human))
BDBM50127034
PNG
(CHEMBL3628364)
Show SMILES Cc1n[nH]cc1-c1cnc2[nH]ccc2n1
Show InChI InChI=1S/C10H9N5/c1-6-7(4-13-15-6)9-5-12-10-8(14-9)2-3-11-10/h2-5H,1H3,(H,11,12)(H,13,15)
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n/an/a 2.22E+4n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of ERK2 (unknown origin) using 5FAM-IPTSPITTTYFFFKKK as substrate after 1 hr by LC3K assay


Bioorg Med Chem Lett 25: 4728-32 (2015)


Article DOI: 10.1016/j.bmcl.2015.08.048
BindingDB Entry DOI: 10.7270/Q2TB18QM
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (human))
BDBM50127032
PNG
(CHEMBL3628362)
Show SMILES Cn1cc(cn1)-c1cnc2[nH]ccc2n1
Show InChI InChI=1S/C10H9N5/c1-15-6-7(4-13-15)9-5-12-10-8(14-9)2-3-11-10/h2-6H,1H3,(H,11,12)
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n/an/a 2.25E+4n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of ERK2 (unknown origin) using 5FAM-IPTSPITTTYFFFKKK as substrate after 1 hr by LC3K assay


Bioorg Med Chem Lett 25: 4728-32 (2015)


Article DOI: 10.1016/j.bmcl.2015.08.048
BindingDB Entry DOI: 10.7270/Q2TB18QM
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (human))
BDBM50127021
PNG
(CHEMBL3628249)
Show SMILES c1cc2nc(cnc2[nH]1)-c1ccccc1
Show InChI InChI=1S/C12H9N3/c1-2-4-9(5-3-1)11-8-14-12-10(15-11)6-7-13-12/h1-8H,(H,13,14)
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n/an/a 5.01E+4n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of ERK2 (unknown origin) using 5FAM-IPTSPITTTYFFFKKK as substrate after 1 hr by LC3K assay


Bioorg Med Chem Lett 25: 4728-32 (2015)


Article DOI: 10.1016/j.bmcl.2015.08.048
BindingDB Entry DOI: 10.7270/Q2TB18QM
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (human))
BDBM50127030
PNG
(CHEMBL3628360)
Show SMILES c1cc2nc(cnc2[nH]1)-c1cccnc1
Show InChI InChI=1S/C11H8N4/c1-2-8(6-12-4-1)10-7-14-11-9(15-10)3-5-13-11/h1-7H,(H,13,14)
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n/an/a 7.15E+4n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of ERK2 (unknown origin) using 5FAM-IPTSPITTTYFFFKKK as substrate after 1 hr by LC3K assay


Bioorg Med Chem Lett 25: 4728-32 (2015)


Article DOI: 10.1016/j.bmcl.2015.08.048
BindingDB Entry DOI: 10.7270/Q2TB18QM
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (human))
BDBM50127023
PNG
(CHEMBL3628251)
Show SMILES Oc1cccc(c1)-c1cnc2[nH]ccc2n1
Show InChI InChI=1S/C12H9N3O/c16-9-3-1-2-8(6-9)11-7-14-12-10(15-11)4-5-13-12/h1-7,16H,(H,13,14)
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n/an/a>2.00E+5n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of ERK2 (unknown origin) using 5FAM-IPTSPITTTYFFFKKK as substrate after 1 hr by LC3K assay


Bioorg Med Chem Lett 25: 4728-32 (2015)


Article DOI: 10.1016/j.bmcl.2015.08.048
BindingDB Entry DOI: 10.7270/Q2TB18QM
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (human))
BDBM50127013
PNG
(CHEMBL3628247)
Show SMILES Brc1cnc2[nH]ccc2n1
Show InChI InChI=1S/C6H4BrN3/c7-5-3-9-6-4(10-5)1-2-8-6/h1-3H,(H,8,9)
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n/an/a>2.00E+5n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of ERK2 (unknown origin) using 5FAM-IPTSPITTTYFFFKKK as substrate after 1 hr by LC3K assay


Bioorg Med Chem Lett 25: 4728-32 (2015)


Article DOI: 10.1016/j.bmcl.2015.08.048
BindingDB Entry DOI: 10.7270/Q2TB18QM
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (human))
BDBM50127011
PNG
(CHEBI:35053 | ZOXAZOLAMINE | Zoxazolamine)
Show SMILES Nc1nc2cc(Cl)ccc2o1
Show InChI InChI=1S/C7H5ClN2O/c8-4-1-2-6-5(3-4)10-7(9)11-6/h1-3H,(H2,9,10)
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n/an/an/a 9.40E+5n/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Binding affinity to ERK2 (unknown origin) by surface plasmon resonance assay


Bioorg Med Chem Lett 25: 4728-32 (2015)


Article DOI: 10.1016/j.bmcl.2015.08.048
BindingDB Entry DOI: 10.7270/Q2TB18QM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 1


(Homo sapiens (human))
BDBM50127012
PNG
(CHEMBL3628246)
Show SMILES c1cc2nccnc2[nH]1
Show InChI InChI=1S/C6H5N3/c1-2-8-6-5(1)7-3-4-9-6/h1-4H,(H,8,9)
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n/an/an/a 3.43E+5n/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Binding affinity to ERK2 (unknown origin) by surface plasmon resonance assay


Bioorg Med Chem Lett 25: 4728-32 (2015)


Article DOI: 10.1016/j.bmcl.2015.08.048
BindingDB Entry DOI: 10.7270/Q2TB18QM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mitogen-activated protein kinase 1


(Homo sapiens (human))
BDBM50127014
PNG
(CHEMBL3628248)
Show SMILES Brc1c[nH]c2nccnc12
Show InChI InChI=1S/C6H4BrN3/c7-4-3-10-6-5(4)8-1-2-9-6/h1-3H,(H,9,10)
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n/an/an/a 9.70E+4n/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Binding affinity to ERK2 (unknown origin) by surface plasmon resonance assay


Bioorg Med Chem Lett 25: 4728-32 (2015)


Article DOI: 10.1016/j.bmcl.2015.08.048
BindingDB Entry DOI: 10.7270/Q2TB18QM
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (human))
BDBM50127013
PNG
(CHEMBL3628247)
Show SMILES Brc1cnc2[nH]ccc2n1
Show InChI InChI=1S/C6H4BrN3/c7-5-3-9-6-4(10-5)1-2-8-6/h1-3H,(H,8,9)
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n/an/an/a 3.19E+5n/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Binding affinity to ERK2 (unknown origin) by surface plasmon resonance assay


Bioorg Med Chem Lett 25: 4728-32 (2015)


Article DOI: 10.1016/j.bmcl.2015.08.048
BindingDB Entry DOI: 10.7270/Q2TB18QM
More data for this
Ligand-Target Pair