Reaction Details Report a problem with these data
Target
Dual specificity protein kinase TTK
Ligand
BDBM50569972
Substrate
n/a
Meas. Tech.
ChEMBL_2110865 (CHEMBL4819715)
Kd
4.2±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:
BDBM50569972
Synonyms:
CHEMBL4853778
Type:
Small organic molecule
Emp. Form.:
C29H39N7O3
Mol. Mass.:
533.6651
SMILES:
CCC(=O)N[C@H]1CC[C@H](CC1)n1c2nc(Nc3ccc(N4CCN(C)CC4)c(OC)c3)ncc2c(C)cc1=O |r,wU:8.11,5.4,(29.71,-18.42,;29.7,-19.96,;28.37,-20.73,;28.37,-22.27,;27.04,-19.96,;27.04,-18.42,;25.71,-17.65,;25.71,-16.11,;27.04,-15.34,;28.38,-16.11,;28.37,-17.65,;27.05,-13.8,;25.71,-13.03,;24.38,-13.79,;23.05,-13.02,;21.71,-13.79,;20.38,-13.01,;20.38,-11.47,;19.05,-10.71,;17.71,-11.47,;16.38,-10.7,;15.05,-11.47,;13.71,-10.69,;13.72,-9.15,;12.38,-8.38,;15.05,-8.39,;16.38,-9.16,;17.71,-13.01,;16.38,-13.78,;15.05,-13.01,;19.04,-13.79,;23.05,-11.48,;24.38,-10.71,;25.72,-11.49,;27.05,-10.72,;27.06,-9.18,;28.38,-11.49,;28.38,-13.03,;29.71,-13.8,)|
Structure:
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