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BDBM50420695 CHEMBL2087079

SMILES: OCCONC(=O)c1ccc2[nH]ncc2c1Nc1ccc(Br)cc1F

InChI Key: InChIKey=IJAVJYYBFRTIAU-UHFFFAOYSA-N

Data: 1 IC50  2 EC50

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 3 hits for monomerid = 50420695   
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
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (Human))
BDBM50420695
PNG
(CHEMBL2087079)
Show SMILES OCCONC(=O)c1ccc2[nH]ncc2c1Nc1ccc(Br)cc1F
Show InChI InChI=1S/C16H14BrFN4O3/c17-9-1-3-14(12(18)7-9)20-15-10(16(24)22-25-6-5-23)2-4-13-11(15)8-19-21-13/h1-4,7-8,20,23H,5-6H2,(H,19,21)(H,22,24)
PDB
MMDB

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UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 125n/an/an/an/an/an/a



Argenta Discovery Ltd.

Curated by ChEMBL


Assay Description
Inhibition of MEK1-mediated ERK1 phosphorylation after 30 mins by HTRF assay


J Med Chem 55: 4594-604 (2012)


Article DOI: 10.1021/jm2017094
BindingDB Entry DOI: 10.7270/Q2BP043M
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (Human))
BDBM50420695
PNG
(CHEMBL2087079)
Show SMILES OCCONC(=O)c1ccc2[nH]ncc2c1Nc1ccc(Br)cc1F
Show InChI InChI=1S/C16H14BrFN4O3/c17-9-1-3-14(12(18)7-9)20-15-10(16(24)22-25-6-5-23)2-4-13-11(15)8-19-21-13/h1-4,7-8,20,23H,5-6H2,(H,19,21)(H,22,24)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 6.40n/an/an/an/a



Argenta Discovery Ltd.

Curated by ChEMBL


Assay Description
Inhibition of MEK1-mediated ERK1 phosphorylation in human A375 cells after 2 hrs by immunoblotting method


J Med Chem 55: 4594-604 (2012)


Article DOI: 10.1021/jm2017094
BindingDB Entry DOI: 10.7270/Q2BP043M
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (Human))
BDBM50420695
PNG
(CHEMBL2087079)
Show SMILES OCCONC(=O)c1ccc2[nH]ncc2c1Nc1ccc(Br)cc1F
Show InChI InChI=1S/C16H14BrFN4O3/c17-9-1-3-14(12(18)7-9)20-15-10(16(24)22-25-6-5-23)2-4-13-11(15)8-19-21-13/h1-4,7-8,20,23H,5-6H2,(H,19,21)(H,22,24)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 3.40n/an/an/an/a



Argenta Discovery Ltd.

Curated by ChEMBL


Assay Description
Inhibition of MEK1-mediated ERK1 phosphorylation in human HCT116 cells after 2 hrs by immunoblotting method


J Med Chem 55: 4594-604 (2012)


Article DOI: 10.1021/jm2017094
BindingDB Entry DOI: 10.7270/Q2BP043M
More data for this
Ligand-Target Pair