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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 1090.0
BDBM50556784

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

Found 2 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
Dual specificity mitogen-activated protein kinase kinase 2


(Homo sapiens (Human))
BDBM50556784
PNG
(CHEMBL4741845)
Show SMILES C[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)CCCCCCCCCCN(C)CCCONC(=O)c1ccc(F)c(F)c1Nc1ccc(I)cc1F)C(C)(C)C)c1ccc(cc1)-c1scnc1C |r|
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
KEGG
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 1.40E+3n/an/an/an/an/a


TBA

Assay Description
Binding affinity to MEK2 (unknown origin) incubated for 1 hr by qPCR based KINOMEscan assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01609
BindingDB Entry DOI: 10.7270/Q2QR51SB
More data for this
Ligand-Target Pair
Dual specificity mitogen-activated protein kinase kinase 1


(Homo sapiens (Human))
BDBM50556784
PNG
(CHEMBL4741845)
Show SMILES C[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)CCCCCCCCCCN(C)CCCONC(=O)c1ccc(F)c(F)c1Nc1ccc(I)cc1F)C(C)(C)C)c1ccc(cc1)-c1scnc1C |r|
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
KEGG
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 400n/an/an/an/an/a


TBA

Assay Description
Binding affinity to MEK1 (unknown origin) incubated for 1 hr by qPCR based KINOMEscan assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01609
BindingDB Entry DOI: 10.7270/Q2QR51SB
More data for this
Ligand-Target Pair