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BDBM50420693 CHEMBL2087077

SMILES: OC[C@@H](O)CONC(=O)c1oc2ccncc2c1Nc1ccc(I)cc1F

InChI Key: InChIKey=MOKOPMFVODBALH-UEQNJFAPNA-N

Data: 1 IC50  2 EC50

PDB links: 1 PDB ID matches this monomer.

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 = 50420693   
Target
(Institution)
LigandTarget
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))
BDBM50420693
PNG
(CHEMBL2087077)
Show SMILES OC[C@@H](O)CONC(=O)c1oc2ccncc2c1Nc1ccc(I)cc1F |r|
Show InChI InChI=1/C17H15FIN3O5/c18-12-5-9(19)1-2-13(12)21-15-11-6-20-4-3-14(11)27-16(15)17(25)22-26-8-10(24)7-23/h1-6,10,21,23-24H,7-8H2,(H,22,25)/t10-/s2
PDB
MMDB

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KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Similars

AffyNet 
PDB
Article
PubMed
n/an/a 25n/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


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (human))
BDBM50420693
PNG
(CHEMBL2087077)
Show SMILES OC[C@@H](O)CONC(=O)c1oc2ccncc2c1Nc1ccc(I)cc1F |r|
Show InChI InChI=1/C17H15FIN3O5/c18-12-5-9(19)1-2-13(12)21-15-11-6-20-4-3-14(11)27-16(15)17(25)22-26-8-10(24)7-23/h1-6,10,21,23-24H,7-8H2,(H,22,25)/t10-/s2
PDB
MMDB

Reactome pathway
SMPDB pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Similars

AffyNet 
PDB
Article
PubMed
n/an/an/an/a 6.30n/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


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (human))
BDBM50420693
PNG
(CHEMBL2087077)
Show SMILES OC[C@@H](O)CONC(=O)c1oc2ccncc2c1Nc1ccc(I)cc1F |r|
Show InChI InChI=1/C17H15FIN3O5/c18-12-5-9(19)1-2-13(12)21-15-11-6-20-4-3-14(11)27-16(15)17(25)22-26-8-10(24)7-23/h1-6,10,21,23-24H,7-8H2,(H,22,25)/t10-/s2
PDB
MMDB

Reactome pathway
SMPDB pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Similars

AffyNet 
PDB
Article
PubMed
n/an/an/an/a 34n/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


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)