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BDBM50265959 CHEMBL4071576

SMILES: C[C@@H]1Cn2cc(cc2C(=O)N1Cc1cccc(C)n1)-c1nc(Nc2ccnn2C)ncc1C

InChI Key: InChIKey=VKGZTIYOOVDXAF-QGZVFWFLSA-N

Data: 9 IC50  2 Kd

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 11 hits for monomerid = 50265959   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/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))
BDBM50265959
PNG
(CHEMBL4071576)
Show SMILES C[C@@H]1Cn2cc(cc2C(=O)N1Cc1cccc(C)n1)-c1nc(Nc2ccnn2C)ncc1C |r|
Show InChI InChI=1S/C24H26N8O/c1-15-11-25-24(28-21-8-9-26-30(21)4)29-22(15)18-10-20-23(33)32(17(3)12-31(20)13-18)14-19-7-5-6-16(2)27-19/h5-11,13,17H,12,14H2,1-4H3,(H,25,28,29)/t17-/m1/s1
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n/an/a<0.300n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of ERK2 (unknown origin) in the presence of 60 uM ATP


J Med Chem 60: 3438-3450 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00267
BindingDB Entry DOI: 10.7270/Q2FJ2K8J
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1/Mitogen-activated protein kinase 1/RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM50265959
PNG
(CHEMBL4071576)
Show SMILES C[C@@H]1Cn2cc(cc2C(=O)N1Cc1cccc(C)n1)-c1nc(Nc2ccnn2C)ncc1C |r|
Show InChI InChI=1S/C24H26N8O/c1-15-11-25-24(28-21-8-9-26-30(21)4)29-22(15)18-10-20-23(33)32(17(3)12-31(20)13-18)14-19-7-5-6-16(2)27-19/h5-11,13,17H,12,14H2,1-4H3,(H,25,28,29)/t17-/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of MEK1 (unknown origin)


J Med Chem 60: 3438-3450 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00267
BindingDB Entry DOI: 10.7270/Q2FJ2K8J
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50265959
PNG
(CHEMBL4071576)
Show SMILES C[C@@H]1Cn2cc(cc2C(=O)N1Cc1cccc(C)n1)-c1nc(Nc2ccnn2C)ncc1C |r|
Show InChI InChI=1S/C24H26N8O/c1-15-11-25-24(28-21-8-9-26-30(21)4)29-22(15)18-10-20-23(33)32(17(3)12-31(20)13-18)14-19-7-5-6-16(2)27-19/h5-11,13,17H,12,14H2,1-4H3,(H,25,28,29)/t17-/m1/s1
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n/an/a 12n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of ERK2 in human A375 cells harboring BRAF V600E mutant assessed as decrease in phosphorylated ERK2 levels


J Med Chem 60: 3438-3450 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00267
BindingDB Entry DOI: 10.7270/Q2FJ2K8J
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50265959
PNG
(CHEMBL4071576)
Show SMILES C[C@@H]1Cn2cc(cc2C(=O)N1Cc1cccc(C)n1)-c1nc(Nc2ccnn2C)ncc1C |r|
Show InChI InChI=1S/C24H26N8O/c1-15-11-25-24(28-21-8-9-26-30(21)4)29-22(15)18-10-20-23(33)32(17(3)12-31(20)13-18)14-19-7-5-6-16(2)27-19/h5-11,13,17H,12,14H2,1-4H3,(H,25,28,29)/t17-/m1/s1
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n/an/a 62n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of ERK2 in human A375 cells harboring BRAF V600E mutant assessed as decrease in phosphorylated RSK levels


J Med Chem 60: 3438-3450 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00267
BindingDB Entry DOI: 10.7270/Q2FJ2K8J
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50265959
PNG
(CHEMBL4071576)
Show SMILES C[C@@H]1Cn2cc(cc2C(=O)N1Cc1cccc(C)n1)-c1nc(Nc2ccnn2C)ncc1C |r|
Show InChI InChI=1S/C24H26N8O/c1-15-11-25-24(28-21-8-9-26-30(21)4)29-22(15)18-10-20-23(33)32(17(3)12-31(20)13-18)14-19-7-5-6-16(2)27-19/h5-11,13,17H,12,14H2,1-4H3,(H,25,28,29)/t17-/m1/s1
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n/an/a 0.5n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of ERK2 (unknown origin) in the presence of 1 mM ATP


J Med Chem 60: 3438-3450 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00267
BindingDB Entry DOI: 10.7270/Q2FJ2K8J
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50265959
PNG
(CHEMBL4071576)
Show SMILES C[C@@H]1Cn2cc(cc2C(=O)N1Cc1cccc(C)n1)-c1nc(Nc2ccnn2C)ncc1C |r|
Show InChI InChI=1S/C24H26N8O/c1-15-11-25-24(28-21-8-9-26-30(21)4)29-22(15)18-10-20-23(33)32(17(3)12-31(20)13-18)14-19-7-5-6-16(2)27-19/h5-11,13,17H,12,14H2,1-4H3,(H,25,28,29)/t17-/m1/s1
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n/an/an/a 0.794n/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Binding affinity to non-phosphorylated biotinylated ERK2 (unknown origin) by SPR analysis


J Med Chem 62: 11004-11018 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01295
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50265959
PNG
(CHEMBL4071576)
Show SMILES C[C@@H]1Cn2cc(cc2C(=O)N1Cc1cccc(C)n1)-c1nc(Nc2ccnn2C)ncc1C |r|
Show InChI InChI=1S/C24H26N8O/c1-15-11-25-24(28-21-8-9-26-30(21)4)29-22(15)18-10-20-23(33)32(17(3)12-31(20)13-18)14-19-7-5-6-16(2)27-19/h5-11,13,17H,12,14H2,1-4H3,(H,25,28,29)/t17-/m1/s1
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n/an/a<0.300n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of MEK U911-activated ERK2 (unknown origin) using ERKtide as substrate preincubated for 20 mins followed by substrate addition in presence...


J Med Chem 62: 11004-11018 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01295
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase; ERK1/ERK2


(Homo sapiens (Human))
BDBM50265959
PNG
(CHEMBL4071576)
Show SMILES C[C@@H]1Cn2cc(cc2C(=O)N1Cc1cccc(C)n1)-c1nc(Nc2ccnn2C)ncc1C |r|
Show InChI InChI=1S/C24H26N8O/c1-15-11-25-24(28-21-8-9-26-30(21)4)29-22(15)18-10-20-23(33)32(17(3)12-31(20)13-18)14-19-7-5-6-16(2)27-19/h5-11,13,17H,12,14H2,1-4H3,(H,25,28,29)/t17-/m1/s1
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n/an/a 12n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of ERK1/2 in human A375 cells assessed as inhibition of ERK phosphorylation after 2 hrs


J Med Chem 62: 11004-11018 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01295
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50265959
PNG
(CHEMBL4071576)
Show SMILES C[C@@H]1Cn2cc(cc2C(=O)N1Cc1cccc(C)n1)-c1nc(Nc2ccnn2C)ncc1C |r|
Show InChI InChI=1S/C24H26N8O/c1-15-11-25-24(28-21-8-9-26-30(21)4)29-22(15)18-10-20-23(33)32(17(3)12-31(20)13-18)14-19-7-5-6-16(2)27-19/h5-11,13,17H,12,14H2,1-4H3,(H,25,28,29)/t17-/m1/s1
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n/an/a 0.5n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of MEK U911-activated ERK2 (unknown origin) using ERKtide as substrate preincubated for 20 mins followed by substrate addition in presence...


J Med Chem 62: 11004-11018 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01295
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 1


(Homo sapiens (Human))
BDBM50265959
PNG
(CHEMBL4071576)
Show SMILES C[C@@H]1Cn2cc(cc2C(=O)N1Cc1cccc(C)n1)-c1nc(Nc2ccnn2C)ncc1C |r|
Show InChI InChI=1S/C24H26N8O/c1-15-11-25-24(28-21-8-9-26-30(21)4)29-22(15)18-10-20-23(33)32(17(3)12-31(20)13-18)14-19-7-5-6-16(2)27-19/h5-11,13,17H,12,14H2,1-4H3,(H,25,28,29)/t17-/m1/s1
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n/an/an/a 0.158n/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Binding affinity to MEK-activated phosphorylated biotinylated ERK2 (unknown origin) by SPR analysis


J Med Chem 62: 11004-11018 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01295
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase; ERK1/ERK2


(Homo sapiens (Human))
BDBM50265959
PNG
(CHEMBL4071576)
Show SMILES C[C@@H]1Cn2cc(cc2C(=O)N1Cc1cccc(C)n1)-c1nc(Nc2ccnn2C)ncc1C |r|
Show InChI InChI=1S/C24H26N8O/c1-15-11-25-24(28-21-8-9-26-30(21)4)29-22(15)18-10-20-23(33)32(17(3)12-31(20)13-18)14-19-7-5-6-16(2)27-19/h5-11,13,17H,12,14H2,1-4H3,(H,25,28,29)/t17-/m1/s1
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n/an/a 62n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of ERK1/2 in human A375 cells assessed as inhibition of RSK phosphorylation after 2 hrs


J Med Chem 62: 11004-11018 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01295
More data for this
Ligand-Target Pair