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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 427.4
BDBM50458548

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

Found 4 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 11


(Homo sapiens (Human))
BDBM50458548
PNG
(CHEMBL4218417)
Show SMILES CC(C)OCc1ccc2n(CCO)c3c4[nH]c5ccccc5c4c4CNC(=O)c4c3c2c1
Show InChI InChI=1S/C26H25N3O3/c1-14(2)32-13-15-7-8-20-17(11-15)22-23-18(12-27-26(23)31)21-16-5-3-4-6-19(16)28-24(21)25(22)29(20)9-10-30/h3-8,11,14,28,30H,9-10,12-13H2,1-2H3,(H,27,31)
PDB

NCI pathway
KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 7n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of recombinant GST-tagged full length human MLK3 KD expressed in baculovirus using myelin basic protein as substrate preincubated for 15 m...


J Med Chem 61: 8078-8087 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00370
BindingDB Entry DOI: 10.7270/Q2G163G3
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 9


(Homo sapiens (Human))
BDBM50458548
PNG
(CHEMBL4218417)
Show SMILES CC(C)OCc1ccc2n(CCO)c3c4[nH]c5ccccc5c4c4CNC(=O)c4c3c2c1
Show InChI InChI=1S/C26H25N3O3/c1-14(2)32-13-15-7-8-20-17(11-15)22-23-18(12-27-26(23)31)21-16-5-3-4-6-19(16)28-24(21)25(22)29(20)9-10-30/h3-8,11,14,28,30H,9-10,12-13H2,1-2H3,(H,27,31)
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 13n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of recombinant GST-tagged human MLK1 KD (1 to 500 residues) expressed in baculovirus using myelin basic protein as substrate preincubated ...


J Med Chem 61: 8078-8087 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00370
BindingDB Entry DOI: 10.7270/Q2G163G3
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 10


(Homo sapiens (Human))
BDBM50458548
PNG
(CHEMBL4218417)
Show SMILES CC(C)OCc1ccc2n(CCO)c3c4[nH]c5ccccc5c4c4CNC(=O)c4c3c2c1
Show InChI InChI=1S/C26H25N3O3/c1-14(2)32-13-15-7-8-20-17(11-15)22-23-18(12-27-26(23)31)21-16-5-3-4-6-19(16)28-24(21)25(22)29(20)9-10-30/h3-8,11,14,28,30H,9-10,12-13H2,1-2H3,(H,27,31)
PDB
MMDB

NCI pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 46n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of recombinant GST-tagged full length human MLK2 KD/LZ expressed in baculovirus using myelin basic protein as substrate preincubated for 1...


J Med Chem 61: 8078-8087 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00370
BindingDB Entry DOI: 10.7270/Q2G163G3
More data for this
Ligand-Target Pair
Protein delta homolog 1


(Homo sapiens (Human))
BDBM50458548
PNG
(CHEMBL4218417)
Show SMILES CC(C)OCc1ccc2n(CCO)c3c4[nH]c5ccccc5c4c4CNC(=O)c4c3c2c1
Show InChI InChI=1S/C26H25N3O3/c1-14(2)32-13-15-7-8-20-17(11-15)22-23-18(12-27-26(23)31)21-16-5-3-4-6-19(16)28-24(21)25(22)29(20)9-10-30/h3-8,11,14,28,30H,9-10,12-13H2,1-2H3,(H,27,31)
KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 119n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of DLK (unknown origin) using myelin basic protein as substrate preincubated for 15 mins measured after 30 mins in presence of [gamma-32P]...


J Med Chem 61: 8078-8087 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00370
BindingDB Entry DOI: 10.7270/Q2G163G3
More data for this
Ligand-Target Pair