Reaction Details Report a problem with these data
Target
Dual specificity protein kinase TTK
Ligand
BDBM50569978
Substrate
n/a
Meas. Tech.
ChEMBL_2110865 (CHEMBL4819715)
Kd
0.120000±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:
BDBM50569978
Synonyms:
CHEMBL4845775
Type:
Small organic molecule
Emp. Form.:
C32H43N7O3
Mol. Mass.:
573.7289
SMILES:
COc1cc(ccc1Nc1ncc2c(C)cc(=O)n([C@@H]3CC[C@@H](CC3)NC(=O)C3CCCC3)c2n1)N1CCN(C)CC1 |r,wU:19.19,22.26,(15.45,-18.34,;16.79,-17.58,;16.81,-16.04,;15.48,-15.26,;15.5,-13.72,;16.84,-12.96,;18.16,-13.75,;18.15,-15.29,;19.47,-16.07,;20.82,-15.31,;20.83,-13.77,;22.17,-13.02,;23.5,-13.8,;24.84,-13.04,;24.85,-11.5,;26.16,-13.83,;26.15,-15.37,;27.47,-16.15,;24.81,-16.12,;24.79,-17.66,;23.46,-18.42,;23.44,-19.96,;24.77,-20.74,;26.11,-19.99,;26.12,-18.45,;24.75,-22.28,;26.08,-23.07,;26.06,-24.61,;27.42,-22.31,;27.6,-20.78,;29.11,-20.47,;29.86,-21.82,;28.82,-22.94,;23.48,-15.34,;22.14,-16.09,;14.17,-12.94,;12.83,-13.7,;11.5,-12.92,;11.51,-11.38,;10.19,-10.59,;12.86,-10.62,;14.19,-11.4,)|
Structure:
Search PDB for entries with ligand similarity: