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Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Dual specificity protein kinase TTK' and Ligand = 'BDBM241192'   
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))
BDBM241192
PNG
(US9409907, 34)
Show SMILES COc1cc(ccc1Nc1ncc2ccnc(-c3ccccc3)c2n1)-c1cnn(C)c1
Show InChI InChI=1S/C24H20N6O/c1-30-15-19(14-27-30)17-8-9-20(21(12-17)31-2)28-24-26-13-18-10-11-25-22(23(18)29-24)16-6-4-3-5-7-16/h3-15H,1-2H3,(H,26,28,29)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 14n/an/an/an/a7.025



Cancer Research Technology Limited

US Patent


Assay Description
The enzyme reaction (total volume 10 μl) was carried out in black 384-well low volume plates containing full length MPS1 (12.5 nM or 3 nM), fluo...


US Patent US9409907 (2016)


BindingDB Entry DOI: 10.7270/Q2C24VB2
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM241192
PNG
(US9409907, 34)
Show SMILES COc1cc(ccc1Nc1ncc2ccnc(-c3ccccc3)c2n1)-c1cnn(C)c1
Show InChI InChI=1S/C24H20N6O/c1-30-15-19(14-27-30)17-8-9-20(21(12-17)31-2)28-24-26-13-18-10-11-25-22(23(18)29-24)16-6-4-3-5-7-16/h3-15H,1-2H3,(H,26,28,29)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 18n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human full length MPS1 expressed in recombinant baculovirus infected Sf9 insect cells using 5FAM-DHTGFLTEYVATRCONH2 as substrate after ...


J Med Chem 59: 3671-88 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01811
BindingDB Entry DOI: 10.7270/Q2DZ0B6T
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM241192
PNG
(US9409907, 34)
Show SMILES COc1cc(ccc1Nc1ncc2ccnc(-c3ccccc3)c2n1)-c1cnn(C)c1
Show InChI InChI=1S/C24H20N6O/c1-30-15-19(14-27-30)17-8-9-20(21(12-17)31-2)28-24-26-13-18-10-11-25-22(23(18)29-24)16-6-4-3-5-7-16/h3-15H,1-2H3,(H,26,28,29)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 480n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of wild type Myc-ectopic MPS1 (unknown origin) expressed in human HCT116 cells assessed as autophosphorylation at Thr33/Ser37 after 2 hrs ...


J Med Chem 59: 3671-88 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01811
BindingDB Entry DOI: 10.7270/Q2DZ0B6T
More data for this
Ligand-Target Pair