Reaction Details  Report a problem with these data
Target
Dual specificity protein kinase TTK
Ligand
BDBM50569989
Substrate
n/a
Meas. Tech.
ChEMBL_2110866 (CHEMBL4819716)
IC50
11±n/a nM
Citation
 Huang, M; Huang, Y; Guo, J; Yu, L; Chang, Y; Wang, X; Luo, J; Huang, Y; Tu, Z; Lu, X; Xu, Y; Zhang, Z; Zhang, Z; Ding, K Pyrido[2, 3-d]pyrimidin-7(8H)-ones as new selective orally bioavailable Threonine Tyrosine Kinase (TTK) inhibitors. Eur J Med Chem 211:0 (2021) [PubMed]  Article
Target
Name:
Dual specificity protein kinase TTK
Synonyms:
Dual specificity protein kinase (TTK) | Dual specificity protein kinase TTK (MPS1) | MPS1 | MPS1L1 | Monopolar Spindle 1 (MPS1) | Monopolar Spindle 1 (Mps-1) | Monopolar Spindle 1 Kinase (MPS1) | Phosphotyrosine picked threonine-protein kinase (MPS1) | TTK | TTK_HUMAN
Type:
Protein
Mol. Mass.:
97086.79
Organism:
Homo sapiens (Human)
Description:
P33981
Residue:
857
Sequence:
MESEDLSGRELTIDSIMNKVRDIKNKFKNEDLTDELSLNKISADTTDNSGTVNQIMMMANNPEDWLSLLLKLEKNSVPLSDALLNKLIGRYSQAIEALPPDKYGQNESFARIQVRFAELKAIQEPDDARDYFQMARANCKKFAFVHISFAQFELSQGNVKKSKQLLQKAVERGAVPLEMLEIALRNLNLQKKQLLSEEEKKNLSASTVLTAQESFSGSLGHLQNRNNSCDSRGQTTKARFLYGENMPPQDAEIGYRNSLRQTNKTKQSCPFGRVPVNLLNSPDCDVKTDDSVVPCFMKRQTSRSECRDLVVPGSKPSGNDSCELRNLKSVQNSHFKEPLVSDEKSSELIITDSITLKNKTESSLLAKLEETKEYQEPEVPESNQKQWQSKRKSECINQNPAASSNHWQIPELARKVNTEQKHTTFEQPVFSVSKQSPPISTSKWFDPKSICKTPSSNTLDDYMSCFRTPVVKNDFPPACQLSTPYGQPACFQQQQHQILATPLQNLQVLASSSANECISVKGRIYSILKQIGSGGSSKVFQVLNEKKQIYAIKYVNLEEADNQTLDSYRNEIAYLNKLQQHSDKIIRLYDYEITDQYIYMVMECGNIDLNSWLKKKKSIDPWERKSYWKNMLEAVHTIHQHGIVHSDLKPANFLIVDGMLKLIDFGIANQMQPDTTSVVKDSQVGTVNYMPPEAIKDMSSSRENGKSKSKISPKSDVWSLGCILYYMTYGKTPFQQIINQISKLHAIIDPNHEIEFPDIPEKDLQDVLKCCLKRDPKQRISIPELLAHPYVQIQTHPVNQMAKGTTEEMKYVLGQLVGLNSPNSILKAAKTLYEHYSGGESHNSSSSKTFEKKRGKK
  
Inhibitor
Name:
BDBM50569989
Synonyms:
CHEMBL4870223
Type:
Small organic molecule
Emp. Form.:
C32H43N7O3
Mol. Mass.:
573.7289
SMILES:
COc1cc(ccc1Nc1ncc2cc(C)c(=O)n([C@@H]3CC[C@@H](CC3)NC(=O)C3CCCC3)c2n1)N1CCN(C)CC1 |r,wU:19.19,22.26,(17.33,-15.64,;18.66,-14.88,;18.67,-13.34,;17.34,-12.56,;17.35,-11.02,;18.7,-10.26,;20.03,-11.04,;20.01,-12.58,;21.34,-13.36,;22.68,-12.59,;22.69,-11.05,;24.03,-10.3,;25.36,-11.08,;26.7,-10.32,;28.03,-11.1,;29.37,-10.33,;28.01,-12.64,;29.34,-13.41,;26.67,-13.4,;26.67,-14.94,;25.33,-15.7,;25.31,-17.24,;26.65,-18.02,;27.98,-17.26,;27.99,-15.72,;26.63,-19.56,;27.96,-20.34,;27.95,-21.88,;29.29,-19.57,;29.47,-18.05,;30.98,-17.74,;31.74,-19.07,;30.7,-20.21,;25.35,-12.62,;24.01,-13.38,;16.03,-10.24,;14.69,-11,;13.36,-10.22,;13.37,-8.68,;12.04,-7.9,;14.72,-7.92,;16.04,-8.7,)|
Structure:
Search PDB for entries with ligand similarity: