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BDBM50191677 CHEMBL3910848

SMILES: c1cc(cs1)-c1cc2c3n(cnc3cnc2cn1)-c1ccc2ncccc2c1

InChI Key: InChIKey=NTHOVVGBWASJDT-UHFFFAOYSA-N

Data: 5 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 5 hits for monomerid = 50191677   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/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))
BDBM50191677
PNG
(CHEMBL3910848)
Show SMILES c1cc(cs1)-c1cc2c3n(cnc3cnc2cn1)-c1ccc2ncccc2c1
Show InChI InChI=1S/C22H13N5S/c1-2-14-8-16(3-4-18(14)23-6-1)27-13-26-21-11-25-20-10-24-19(9-17(20)22(21)27)15-5-7-28-12-15/h1-13H
PDB

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KEGG

UniProtKB/SwissProt

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CHEMBL
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UniChem
PubMed
n/an/a 1.78E+3n/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
Mitogen-activated protein kinase kinase kinase 8


(Homo sapiens (Human))
BDBM50191677
PNG
(CHEMBL3910848)
Show SMILES c1cc(cs1)-c1cc2c3n(cnc3cnc2cn1)-c1ccc2ncccc2c1
Show InChI InChI=1S/C22H13N5S/c1-2-14-8-16(3-4-18(14)23-6-1)27-13-26-21-11-25-20-10-24-19(9-17(20)22(21)27)15-5-7-28-12-15/h1-13H
PDB

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KEGG

UniProtKB/SwissProt

antibodypedia
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CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 540n/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))
BDBM50191677
PNG
(CHEMBL3910848)
Show SMILES c1cc(cs1)-c1cc2c3n(cnc3cnc2cn1)-c1ccc2ncccc2c1
Show InChI InChI=1S/C22H13N5S/c1-2-14-8-16(3-4-18(14)23-6-1)27-13-26-21-11-25-20-10-24-19(9-17(20)22(21)27)15-5-7-28-12-15/h1-13H
PDB

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UniProtKB/SwissProt

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CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 20n/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))
BDBM50191677
PNG
(CHEMBL3910848)
Show SMILES c1cc(cs1)-c1cc2c3n(cnc3cnc2cn1)-c1ccc2ncccc2c1
Show InChI InChI=1S/C22H13N5S/c1-2-14-8-16(3-4-18(14)23-6-1)27-13-26-21-11-25-20-10-24-19(9-17(20)22(21)27)15-5-7-28-12-15/h1-13H
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 440n/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
MAP kinase-interacting serine/threonine-protein kinase 2


(Homo sapiens (Human))
BDBM50191677
PNG
(CHEMBL3910848)
Show SMILES c1cc(cs1)-c1cc2c3n(cnc3cnc2cn1)-c1ccc2ncccc2c1
Show InChI InChI=1S/C22H13N5S/c1-2-14-8-16(3-4-18(14)23-6-1)27-13-26-21-11-25-20-10-24-19(9-17(20)22(21)27)15-5-7-28-12-15/h1-13H
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a<1.40E+3n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of MKNK2 (unknown origin) after 60 mins in presence of ATP by caliper microfluidic mobility shift assay


J Med Chem 59: 7544-60 (2016)


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