Reaction Details Report a problem with these data
Target
Dual specificity protein kinase TTK
Ligand
BDBM50569970
Substrate
n/a
Meas. Tech.
ChEMBL_2110865 (CHEMBL4819715)
Kd
2.8±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:
BDBM50569970
Synonyms:
CHEMBL4850608
Type:
Small organic molecule
Emp. Form.:
C29H39N7O3
Mol. Mass.:
533.6651
SMILES:
CCC(=O)N[C@H]1CC[C@@H](CC1)n1c2nc(Nc3ccc(cc3OC)N3CCN(C)CC3)ncc2c(C)cc1=O |r,wU:5.4,wD:8.11,(29.6,-20.19,;29.58,-21.73,;28.24,-22.49,;28.23,-24.03,;26.92,-21.71,;26.93,-20.17,;25.6,-19.39,;25.62,-17.85,;26.96,-17.09,;28.28,-17.87,;28.27,-19.41,;26.97,-15.55,;25.64,-14.77,;24.3,-15.52,;22.97,-14.74,;21.63,-15.5,;20.3,-14.72,;20.32,-13.18,;18.99,-12.39,;17.65,-13.15,;17.64,-14.69,;18.96,-15.48,;18.95,-17.02,;17.61,-17.77,;16.33,-12.37,;14.98,-13.13,;13.66,-12.35,;13.67,-10.81,;12.35,-10.02,;15.01,-10.05,;16.34,-10.83,;22.99,-13.2,;24.33,-12.44,;25.66,-13.22,;27,-12.46,;27.01,-10.92,;28.32,-13.25,;28.31,-14.79,;29.64,-15.57,)|
Structure:
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