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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 = 'BDBM241338'   
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))
BDBM241338
PNG
(US10479788, Example 182 | US11046688, Example 182 ...)
Show SMILES CCOc1cc(ccc1Nc1ncc2cc(C)nc(NCC(C)(C)C)c2n1)-c1nncn1C
Show InChI InChI=1S/C24H30N8O/c1-7-33-19-11-16(22-31-27-14-32(22)6)8-9-18(19)29-23-25-12-17-10-15(2)28-21(20(17)30-23)26-13-24(3,4)5/h8-12,14H,7,13H2,1-6H3,(H,26,28)(H,25,29,30)
PDB
MMDB

KEGG

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Article
PubMed
0.110n/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
3D
3D Structure (crystal)
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM241338
PNG
(US10479788, Example 182 | US11046688, Example 182 ...)
Show SMILES CCOc1cc(ccc1Nc1ncc2cc(C)nc(NCC(C)(C)C)c2n1)-c1nncn1C
Show InChI InChI=1S/C24H30N8O/c1-7-33-19-11-16(22-31-27-14-32(22)6)8-9-18(19)29-23-25-12-17-10-15(2)28-21(20(17)30-23)26-13-24(3,4)5/h8-12,14H,7,13H2,1-6H3,(H,26,28)(H,25,29,30)
PDB
MMDB

KEGG

UniProtKB/SwissProt

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MCE
PC cid
PC sid
PDB
UniChem
PDB
US Patent
n/an/a 3n/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
3D
3D Structure (crystal)
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM241338
PNG
(US10479788, Example 182 | US11046688, Example 182 ...)
Show SMILES CCOc1cc(ccc1Nc1ncc2cc(C)nc(NCC(C)(C)C)c2n1)-c1nncn1C
Show InChI InChI=1S/C24H30N8O/c1-7-33-19-11-16(22-31-27-14-32(22)6)8-9-18(19)29-23-25-12-17-10-15(2)28-21(20(17)30-23)26-13-24(3,4)5/h8-12,14H,7,13H2,1-6H3,(H,26,28)(H,25,29,30)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
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MCE
PC cid
PC sid
PDB
UniChem
PDB
US Patent
n/an/a 3n/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
3D
3D Structure (crystal)
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM241338
PNG
(US10479788, Example 182 | US11046688, Example 182 ...)
Show SMILES CCOc1cc(ccc1Nc1ncc2cc(C)nc(NCC(C)(C)C)c2n1)-c1nncn1C
Show InChI InChI=1S/C24H30N8O/c1-7-33-19-11-16(22-31-27-14-32(22)6)8-9-18(19)29-23-25-12-17-10-15(2)28-21(20(17)30-23)26-13-24(3,4)5/h8-12,14H,7,13H2,1-6H3,(H,26,28)(H,25,29,30)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
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MCE
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/an/a 11n/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
3D
3D Structure (crystal)
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM241338
PNG
(US10479788, Example 182 | US11046688, Example 182 ...)
Show SMILES CCOc1cc(ccc1Nc1ncc2cc(C)nc(NCC(C)(C)C)c2n1)-c1nncn1C
Show InChI InChI=1S/C24H30N8O/c1-7-33-19-11-16(22-31-27-14-32(22)6)8-9-18(19)29-23-25-12-17-10-15(2)28-21(20(17)30-23)26-13-24(3,4)5/h8-12,14H,7,13H2,1-6H3,(H,26,28)(H,25,29,30)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

MCE
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/an/a 63n/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
3D
3D Structure (crystal)