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Compile Data Set for Download or QSAR

Found 5 hits Enz. Inhib. hit(s) with Target = 'Dual specificity protein kinase TTK' and Ligand = 'BDBM241333'   
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))
BDBM241333
PNG
(US10479788, Example 177 | US11046688, Example 177 ...)
Show SMILES COc1cc(ccc1Nc1ncc2cc(C)nc(NCC(C)(C)C)c2n1)-c1cnc(C)n1C
Show InChI InChI=1S/C25H31N7O/c1-15-10-18-12-27-24(31-22(18)23(29-15)28-14-25(3,4)5)30-19-9-8-17(11-21(19)33-7)20-13-26-16(2)32(20)6/h8-13H,14H2,1-7H3,(H,28,29)(H,27,30,31)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
0.0940n/an/an/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of full length human N-terminal 6xHis-tagged MPS1 expressed in baculovirus expression system using 5FAM-H236 peptide as substrate after 60...


J Med Chem 61: 8226-8240 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00690
BindingDB Entry DOI: 10.7270/Q2J105S9
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM241333
PNG
(US10479788, Example 177 | US11046688, Example 177 ...)
Show SMILES COc1cc(ccc1Nc1ncc2cc(C)nc(NCC(C)(C)C)c2n1)-c1cnc(C)n1C
Show InChI InChI=1S/C25H31N7O/c1-15-10-18-12-27-24(31-22(18)23(29-15)28-14-25(3,4)5)30-19-9-8-17(11-21(19)33-7)20-13-26-16(2)32(20)6/h8-13H,14H2,1-7H3,(H,28,29)(H,27,30,31)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 5n/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))
BDBM241333
PNG
(US10479788, Example 177 | US11046688, Example 177 ...)
Show SMILES COc1cc(ccc1Nc1ncc2cc(C)nc(NCC(C)(C)C)c2n1)-c1cnc(C)n1C
Show InChI InChI=1S/C25H31N7O/c1-15-10-18-12-27-24(31-22(18)23(29-15)28-14-25(3,4)5)30-19-9-8-17(11-21(19)33-7)20-13-26-16(2)32(20)6/h8-13H,14H2,1-7H3,(H,28,29)(H,27,30,31)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 5n/an/an/an/an/an/a



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 US10479788 (2019)


BindingDB Entry DOI: 10.7270/Q2BP055X
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM241333
PNG
(US10479788, Example 177 | US11046688, Example 177 ...)
Show SMILES COc1cc(ccc1Nc1ncc2cc(C)nc(NCC(C)(C)C)c2n1)-c1cnc(C)n1C
Show InChI InChI=1S/C25H31N7O/c1-15-10-18-12-27-24(31-22(18)23(29-15)28-14-25(3,4)5)30-19-9-8-17(11-21(19)33-7)20-13-26-16(2)32(20)6/h8-13H,14H2,1-7H3,(H,28,29)(H,27,30,31)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 9.5n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of full length human N-terminal 6xHis-tagged MPS1 expressed in baculovirus expression system using 5FAM-H236 peptide as substrate after 60...


J Med Chem 61: 8226-8240 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00690
BindingDB Entry DOI: 10.7270/Q2J105S9
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM241333
PNG
(US10479788, Example 177 | US11046688, Example 177 ...)
Show SMILES COc1cc(ccc1Nc1ncc2cc(C)nc(NCC(C)(C)C)c2n1)-c1cnc(C)n1C
Show InChI InChI=1S/C25H31N7O/c1-15-10-18-12-27-24(31-22(18)23(29-15)28-14-25(3,4)5)30-19-9-8-17(11-21(19)33-7)20-13-26-16(2)32(20)6/h8-13H,14H2,1-7H3,(H,28,29)(H,27,30,31)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 170n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of MPS1 autophosphorylation at Thr33/Ser37 in human HCT116 cells after 2 hrs by MSD assay


J Med Chem 61: 8226-8240 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00690
BindingDB Entry DOI: 10.7270/Q2J105S9
More data for this
Ligand-Target Pair