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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 = 'BDBM50446448'   
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))
BDBM50446448
PNG
(CHEMBL3109944)
Show SMILES Cn1cc(cn1)-c1cc2cnc(Nc3ccc(cc3Cl)-c3cnco3)cc2n1C(=O)OC(C)(C)C
Show InChI InChI=1S/C25H23ClN6O3/c1-25(2,3)35-24(33)32-20(17-11-29-31(4)13-17)8-16-10-28-23(9-21(16)32)30-19-6-5-15(7-18(19)26)22-12-27-14-34-22/h5-14H,1-4H3,(H,28,30)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 19n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of N-terminal 6XHis-tagged/GST-tagged full length human MPS1 expressed in recombinant baculovirus infected sf9 insect cells using 5FAM-DHT...


J Med Chem 56: 10045-65 (2013)


Article DOI: 10.1021/jm401395s
BindingDB Entry DOI: 10.7270/Q2JM2C4W
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50446448
PNG
(CHEMBL3109944)
Show SMILES Cn1cc(cn1)-c1cc2cnc(Nc3ccc(cc3Cl)-c3cnco3)cc2n1C(=O)OC(C)(C)C
Show InChI InChI=1S/C25H23ClN6O3/c1-25(2,3)35-24(33)32-20(17-11-29-31(4)13-17)8-16-10-28-23(9-21(16)32)30-19-6-5-15(7-18(19)26)22-12-27-14-34-22/h5-14H,1-4H3,(H,28,30)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 260n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of Myc-tagged wild type MPS1 autophosphorylation in human HCT116 cells after 2 hrs in presence of proteosome inhibitor MG132


J Med Chem 56: 10045-65 (2013)


Article DOI: 10.1021/jm401395s
BindingDB Entry DOI: 10.7270/Q2JM2C4W
More data for this
Ligand-Target Pair