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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 375.8
BDBM50271256

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))
BDBM50271256
PNG
(CHEMBL3718750)
Show SMILES CC(C)n1nc(cc1C1CCN(CC1)C1COC1)-c1cnc(N)c(Cl)c1
Show InChI InChI=1S/C19H26ClN5O/c1-12(2)25-18(13-3-5-24(6-4-13)15-10-26-11-15)8-17(23-25)14-7-16(20)19(21)22-9-14/h7-9,12-13,15H,3-6,10-11H2,1-2H3,(H2,21,22)
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
1.00E+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))
BDBM50271256
PNG
(CHEMBL3718750)
Show SMILES CC(C)n1nc(cc1C1CCN(CC1)C1COC1)-c1cnc(N)c(Cl)c1
Show InChI InChI=1S/C19H26ClN5O/c1-12(2)25-18(13-3-5-24(6-4-13)15-10-26-11-15)8-17(23-25)14-7-16(20)19(21)22-9-14/h7-9,12-13,15H,3-6,10-11H2,1-2H3,(H2,21,22)
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.70E+3n/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