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Compile Data Set for Download or QSAR

Found 4 hits Enz. Inhib. hit(s) with Target = 'Mitogen-activated protein kinase kinase kinase 8' and Ligand = 'BDBM50191771'   
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 8


(Homo sapiens (Human))
BDBM50191771
PNG
(CHEMBL3890505)
Show SMILES CC(CN1CCOCC1)Nc1nc2ccc(cc2s1)-n1cnc2cnc3cnc(cc3c12)-c1ccncc1
Show InChI InChI=1/C28H26N8OS/c1-18(16-35-8-10-37-11-9-35)33-28-34-22-3-2-20(12-26(22)38-28)36-17-32-25-15-31-24-14-30-23(13-21(24)27(25)36)19-4-6-29-7-5-19/h2-7,12-15,17-18H,8-11,16H2,1H3,(H,33,34)
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n/an/a 9n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human COT (66 to 395 residues) expressed in Sf21 cells using 5-Fluo-Ahx-AGAGSGQLIDSNleANSFVGTR-NH2 as substrate after 60 mins by calipe...


J Med Chem 59: 7544-60 (2016)


BindingDB Entry DOI: 10.7270/Q29P33MR
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 8


(Homo sapiens (Human))
BDBM50191771
PNG
(CHEMBL3890505)
Show SMILES CC(CN1CCOCC1)Nc1nc2ccc(cc2s1)-n1cnc2cnc3cnc(cc3c12)-c1ccncc1
Show InChI InChI=1/C28H26N8OS/c1-18(16-35-8-10-37-11-9-35)33-28-34-22-3-2-20(12-26(22)38-28)36-17-32-25-15-31-24-14-30-23(13-21(24)27(25)36)19-4-6-29-7-5-19/h2-7,12-15,17-18H,8-11,16H2,1H3,(H,33,34)
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n/an/a 70n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of COT in LPS-stimulated human PBMC assessed as reduction in TNFalpha release incubated for 1 hr followed by stimulation with LPS for 4 hr...


J Med Chem 59: 7544-60 (2016)


BindingDB Entry DOI: 10.7270/Q29P33MR
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 8


(Homo sapiens (Human))
BDBM50191771
PNG
(CHEMBL3890505)
Show SMILES CC(CN1CCOCC1)Nc1nc2ccc(cc2s1)-n1cnc2cnc3cnc(cc3c12)-c1ccncc1
Show InChI InChI=1/C28H26N8OS/c1-18(16-35-8-10-37-11-9-35)33-28-34-22-3-2-20(12-26(22)38-28)36-17-32-25-15-31-24-14-30-23(13-21(24)27(25)36)19-4-6-29-7-5-19/h2-7,12-15,17-18H,8-11,16H2,1H3,(H,33,34)
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n/an/a 80n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of COT in LPS-stimulated human PBMC assessed as reduction in ERK1/2 phosphorylation incubated for 60 mins followed by LPS stimulation for ...


J Med Chem 59: 7544-60 (2016)


BindingDB Entry DOI: 10.7270/Q29P33MR
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase kinase kinase 8


(Homo sapiens (Human))
BDBM50191771
PNG
(CHEMBL3890505)
Show SMILES CC(CN1CCOCC1)Nc1nc2ccc(cc2s1)-n1cnc2cnc3cnc(cc3c12)-c1ccncc1
Show InChI InChI=1/C28H26N8OS/c1-18(16-35-8-10-37-11-9-35)33-28-34-22-3-2-20(12-26(22)38-28)36-17-32-25-15-31-24-14-30-23(13-21(24)27(25)36)19-4-6-29-7-5-19/h2-7,12-15,17-18H,8-11,16H2,1H3,(H,33,34)
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n/an/a 600n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of COT in LPS-stimulated human whole blood assessed as reduction in TNFalpha release incubated for 30 mins followed by stimulation with LP...


J Med Chem 59: 7544-60 (2016)


BindingDB Entry DOI: 10.7270/Q29P33MR
More data for this
Ligand-Target Pair