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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Dual specificity protein kinase TTK' and Ligand = 'BDBM50072911'   
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
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50072911
PNG
(CHEMBL3410084)
Show SMILES CC(C)(Nc1cc(NCC2CCOCC2)c2ncc(-c3ccc(cc3)C(=O)NC3CC3)n2n1)C(F)(F)F
Show InChI InChI=1S/C26H31F3N6O2/c1-25(2,26(27,28)29)33-22-13-20(30-14-16-9-11-37-12-10-16)23-31-15-21(35(23)34-22)17-3-5-18(6-4-17)24(36)32-19-7-8-19/h3-6,13,15-16,19,30H,7-12,14H2,1-2H3,(H,32,36)(H,33,34)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.700n/an/an/an/an/an/a



Shionogi Pharmaceutical Research Center

Curated by ChEMBL


Assay Description
Inhibition of FLAG-tagged Mps1 autophosphorylation in human RERF-LC-AI cells expressing Tet-suppressible promotor after 3 hrs by immunoblotting


J Med Chem 58: 1760-75 (2015)


Article DOI: 10.1021/jm501599u
BindingDB Entry DOI: 10.7270/Q2FF3V2H
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50072911
PNG
(CHEMBL3410084)
Show SMILES CC(C)(Nc1cc(NCC2CCOCC2)c2ncc(-c3ccc(cc3)C(=O)NC3CC3)n2n1)C(F)(F)F
Show InChI InChI=1S/C26H31F3N6O2/c1-25(2,26(27,28)29)33-22-13-20(30-14-16-9-11-37-12-10-16)23-31-15-21(35(23)34-22)17-3-5-18(6-4-17)24(36)32-19-7-8-19/h3-6,13,15-16,19,30H,7-12,14H2,1-2H3,(H,32,36)(H,33,34)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 2.80n/an/an/an/an/an/a



Shionogi Pharmaceutical Research Center

Curated by ChEMBL


Assay Description
Inhibition of Mps1 (unknown origin)-mediated p38 MAPK phosphorylation after 90 mins by DELFIA assay


J Med Chem 58: 1760-75 (2015)


Article DOI: 10.1021/jm501599u
BindingDB Entry DOI: 10.7270/Q2FF3V2H
More data for this
Ligand-Target Pair