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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 435.4
BDBM50271242

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
Mitogen-activated protein kinase kinase kinase 12


(Homo sapiens (Human))
BDBM50271242
PNG
(CHEMBL4125721)
Show SMILES [H][C@@]12CN(C[C@]1([H])[C@H]2c1cc(nn1CC1CC1)-c1cnc(N)c(OC(F)(F)F)c1)C1COC1 |r|
Show InChI InChI=1S/C21H24F3N5O2/c22-21(23,24)31-18-3-12(5-26-20(18)25)16-4-17(29(27-16)6-11-1-2-11)19-14-7-28(8-15(14)19)13-9-30-10-13/h3-5,11,13-15,19H,1-2,6-10H2,(H2,25,26)/t14-,15+,19+
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
3n/an/an/an/an/an/an/an/a



WuXi AppTec Co., Ltd.

Curated by ChEMBL


Assay Description
Binding affinity to N-terminally GST-tagged wild type human DLK (1 to 520 residues) expressed in sf21 insect cells using N-terminally His-tagged MKK4...


J Med Chem 60: 8083-8102 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00843
BindingDB Entry DOI: 10.7270/Q2639S7K
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 12


(Homo sapiens (Human))
BDBM50271242
PNG
(CHEMBL4125721)
Show SMILES [H][C@@]12CN(C[C@]1([H])[C@H]2c1cc(nn1CC1CC1)-c1cnc(N)c(OC(F)(F)F)c1)C1COC1 |r|
Show InChI InChI=1S/C21H24F3N5O2/c22-21(23,24)31-18-3-12(5-26-20(18)25)16-4-17(29(27-16)6-11-1-2-11)19-14-7-28(8-15(14)19)13-9-30-10-13/h3-5,11,13-15,19H,1-2,6-10H2,(H2,25,26)/t14-,15+,19+
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 304n/an/an/an/an/an/a



WuXi AppTec Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of doxycycline inducible human DLK transfected in HEK293 cells assessed as JNK phosphorylation after 5.5 hrs by Hoechst-33342 staining-bas...


J Med Chem 60: 8083-8102 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00843
BindingDB Entry DOI: 10.7270/Q2639S7K
More data for this
Ligand-Target Pair