Found 6 hits Enz. Inhib. hit(s) with Target = 'Dual specificity protein kinase TTK' and Ligand = 'BDBM50349102' Target/Host (Institution) | Ligand | Target/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 | pH | Temp °C |
Dual specificity protein kinase TTK
(Homo sapiens (Human)) | BDBM50349102
(CHEMBL1236095 | US11208696, Example 3)Show SMILES CCc1cccc(CC)c1NC(=O)c1nn(C)c-2c1CCc1cnc(Nc3ccc(cc3OC(F)(F)F)C(=O)NC3CCN(C)CC3)nc-21 Show InChI InChI=1S/C35H39F3N8O3/c1-5-20-8-7-9-21(6-2)28(20)42-33(48)30-25-12-10-23-19-39-34(43-29(23)31(25)46(4)44-30)41-26-13-11-22(18-27(26)49-35(36,37)38)32(47)40-24-14-16-45(3)17-15-24/h7-9,11,13,18-19,24H,5-6,10,12,14-17H2,1-4H3,(H,40,47)(H,42,48)(H,39,41,43) | PDB MMDB
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| n/a | n/a | 0.630 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description The inhibitory activity of compounds on biochemically purified full-length TTK (Life Technologies, Madison, Wis., U.S.A.) was determined in the IMAP®... |
Citation and Details
BindingDB Entry DOI: 10.7270/Q2474F22 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Dual specificity protein kinase TTK
(Homo sapiens (Human)) | BDBM50349102
(CHEMBL1236095 | US11208696, Example 3)Show SMILES CCc1cccc(CC)c1NC(=O)c1nn(C)c-2c1CCc1cnc(Nc3ccc(cc3OC(F)(F)F)C(=O)NC3CCN(C)CC3)nc-21 Show InChI InChI=1S/C35H39F3N8O3/c1-5-20-8-7-9-21(6-2)28(20)42-33(48)30-25-12-10-23-19-39-34(43-29(23)31(25)46(4)44-30)41-26-13-11-22(18-27(26)49-35(36,37)38)32(47)40-24-14-16-45(3)17-15-24/h7-9,11,13,18-19,24H,5-6,10,12,14-17H2,1-4H3,(H,40,47)(H,42,48)(H,39,41,43) | PDB MMDB
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| n/a | n/a | 7 | n/a | n/a | n/a | n/a | n/a | n/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 | 3D Structure (crystal) |
Dual specificity protein kinase TTK
(Homo sapiens (Human)) | BDBM50349102
(CHEMBL1236095 | US11208696, Example 3)Show SMILES CCc1cccc(CC)c1NC(=O)c1nn(C)c-2c1CCc1cnc(Nc3ccc(cc3OC(F)(F)F)C(=O)NC3CCN(C)CC3)nc-21 Show InChI InChI=1S/C35H39F3N8O3/c1-5-20-8-7-9-21(6-2)28(20)42-33(48)30-25-12-10-23-19-39-34(43-29(23)31(25)46(4)44-30)41-26-13-11-22(18-27(26)49-35(36,37)38)32(47)40-24-14-16-45(3)17-15-24/h7-9,11,13,18-19,24H,5-6,10,12,14-17H2,1-4H3,(H,40,47)(H,42,48)(H,39,41,43) | PDB MMDB
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| n/a | n/a | 8 | n/a | n/a | n/a | n/a | n/a | n/a |
Shionogi Pharmaceutical Research Center
Curated by ChEMBL
| Assay Description Inhibition of MPS1 (unknown origin) |
J Med Chem 56: 4343-56 (2013)
Article DOI: 10.1021/jm4000215 BindingDB Entry DOI: 10.7270/Q2SF2XJB |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Dual specificity protein kinase TTK
(Homo sapiens (Human)) | BDBM50349102
(CHEMBL1236095 | US11208696, Example 3)Show SMILES CCc1cccc(CC)c1NC(=O)c1nn(C)c-2c1CCc1cnc(Nc3ccc(cc3OC(F)(F)F)C(=O)NC3CCN(C)CC3)nc-21 Show InChI InChI=1S/C35H39F3N8O3/c1-5-20-8-7-9-21(6-2)28(20)42-33(48)30-25-12-10-23-19-39-34(43-29(23)31(25)46(4)44-30)41-26-13-11-22(18-27(26)49-35(36,37)38)32(47)40-24-14-16-45(3)17-15-24/h7-9,11,13,18-19,24H,5-6,10,12,14-17H2,1-4H3,(H,40,47)(H,42,48)(H,39,41,43) | PDB MMDB
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| n/a | n/a | 160 | n/a | n/a | n/a | n/a | n/a | n/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 | 3D Structure (crystal) |
Dual specificity protein kinase TTK
(Homo sapiens (Human)) | BDBM50349102
(CHEMBL1236095 | US11208696, Example 3)Show SMILES CCc1cccc(CC)c1NC(=O)c1nn(C)c-2c1CCc1cnc(Nc3ccc(cc3OC(F)(F)F)C(=O)NC3CCN(C)CC3)nc-21 Show InChI InChI=1S/C35H39F3N8O3/c1-5-20-8-7-9-21(6-2)28(20)42-33(48)30-25-12-10-23-19-39-34(43-29(23)31(25)46(4)44-30)41-26-13-11-22(18-27(26)49-35(36,37)38)32(47)40-24-14-16-45(3)17-15-24/h7-9,11,13,18-19,24H,5-6,10,12,14-17H2,1-4H3,(H,40,47)(H,42,48)(H,39,41,43) | PDB MMDB
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| n/a | n/a | 182 | n/a | n/a | n/a | n/a | n/a | n/a |
Nerviano Medical Sciences srl
Curated by ChEMBL
| Assay Description Inhibition of MPS1 assessed as [33P]-gamma-ATP incorporation into substrate P38-betatide by gamma counting |
Bioorg Med Chem Lett 21: 4507-11 (2011)
Article DOI: 10.1016/j.bmcl.2011.05.122 BindingDB Entry DOI: 10.7270/Q2R211RS |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Dual specificity protein kinase TTK
(Homo sapiens (Human)) | BDBM50349102
(CHEMBL1236095 | US11208696, Example 3)Show SMILES CCc1cccc(CC)c1NC(=O)c1nn(C)c-2c1CCc1cnc(Nc3ccc(cc3OC(F)(F)F)C(=O)NC3CCN(C)CC3)nc-21 Show InChI InChI=1S/C35H39F3N8O3/c1-5-20-8-7-9-21(6-2)28(20)42-33(48)30-25-12-10-23-19-39-34(43-29(23)31(25)46(4)44-30)41-26-13-11-22(18-27(26)49-35(36,37)38)32(47)40-24-14-16-45(3)17-15-24/h7-9,11,13,18-19,24H,5-6,10,12,14-17H2,1-4H3,(H,40,47)(H,42,48)(H,39,41,43) | PDB MMDB
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UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
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CHEMBL MCE PC cid PC sid PDB UniChem
Similars
| PDB Article PubMed
| n/a | n/a | 182 | n/a | n/a | n/a | n/a | n/a | n/a |
Jilin University
Curated by ChEMBL
| Assay Description Inhibition of MPS1 (unknown origin) |
Eur J Med Chem 175: 247-268 (2019)
Article DOI: 10.1016/j.ejmech.2019.04.047 BindingDB Entry DOI: 10.7270/Q21V5J8N |
More data for this Ligand-Target Pair | 3D Structure (crystal) |