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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 = 'BDBM50446438'   
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))
BDBM50446438
PNG
(CHEMBL3109934)
Show SMILES Cn1cc(cn1)-c1cc2cnc(Nc3ccccc3Cl)cc2n1C(=O)OC(C)(C)C
Show InChI InChI=1S/C22H22ClN5O2/c1-22(2,3)30-21(29)28-18(15-12-25-27(4)13-15)9-14-11-24-20(10-19(14)28)26-17-8-6-5-7-16(17)23/h5-13H,1-4H3,(H,24,26)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 71n/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))
BDBM50446438
PNG
(CHEMBL3109934)
Show SMILES Cn1cc(cn1)-c1cc2cnc(Nc3ccccc3Cl)cc2n1C(=O)OC(C)(C)C
Show InChI InChI=1S/C22H22ClN5O2/c1-22(2,3)30-21(29)28-18(15-12-25-27(4)13-15)9-14-11-24-20(10-19(14)28)26-17-8-6-5-7-16(17)23/h5-13H,1-4H3,(H,24,26)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 3.40E+3n/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