Reaction Details Report a problem with these data
Target
Dual specificity protein kinase TTK
Ligand
BDBM50569991
Substrate
n/a
Meas. Tech.
ChEMBL_2110865 (CHEMBL4819715)
Kd
0.071000±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:
BDBM50569991
Synonyms:
CHEMBL4877547
Type:
Small organic molecule
Emp. Form.:
C29H31N5O3
Mol. Mass.:
497.5881
SMILES:
Cc1cc(ccc1C(=O)NC1CC1)-c1cnn2c(CC[C@H]3C[C@@](C)(O)C3)cc(Oc3cccnc3)nc12 |r,wU:22.24,wD:20.21,(19.38,-17.1,;18.9,-15.63,;17.39,-15.32,;16.91,-13.85,;17.93,-12.71,;19.43,-13.02,;19.92,-14.48,;21.43,-14.8,;22.45,-13.64,;21.92,-16.26,;23.42,-16.57,;24.58,-17.58,;24.89,-16.08,;15.4,-13.54,;14.77,-12.14,;13.24,-12.31,;12.93,-13.81,;11.6,-14.58,;10.27,-13.82,;8.94,-14.59,;8.94,-16.13,;7.85,-17.22,;8.94,-18.3,;8.17,-19.63,;9.7,-19.63,;10.03,-17.22,;11.6,-16.13,;12.94,-16.9,;12.93,-18.44,;14.27,-19.21,;14.26,-20.75,;15.59,-21.52,;16.93,-20.75,;16.92,-19.2,;15.59,-18.44,;14.27,-16.13,;14.27,-14.58,)|
Structure:
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