Reaction Details Report a problem with these data
Target
Dual specificity protein kinase TTK
Ligand
BDBM50569982
Substrate
n/a
Meas. Tech.
ChEMBL_2110865 (CHEMBL4819715)
Kd
1.1±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:
BDBM50569982
Synonyms:
CHEMBL4859914
Type:
Small organic molecule
Emp. Form.:
C37H41N7O3
Mol. Mass.:
631.7665
SMILES:
COc1cc(ccc1Nc1ncc2c(C)cc(=O)n([C@@H]3CC[C@@H](CC3)NC(=O)c3cccc4ccccc34)c2n1)N1CCN(C)CC1 |r,wU:19.19,22.26,(30.79,-26.87,;32.13,-26.1,;32.14,-24.56,;30.81,-23.79,;30.82,-22.25,;32.16,-21.48,;33.49,-22.26,;33.48,-23.8,;34.81,-24.58,;36.15,-23.81,;36.15,-22.27,;37.49,-21.51,;38.82,-22.28,;40.16,-21.52,;40.17,-19.98,;41.49,-22.31,;41.48,-23.85,;42.81,-24.62,;40.14,-24.6,;40.13,-26.14,;38.8,-26.9,;38.79,-28.44,;40.12,-29.22,;41.46,-28.47,;41.46,-26.93,;40.11,-30.76,;41.44,-31.55,;41.43,-33.09,;42.77,-30.78,;42.79,-29.24,;44.12,-28.48,;45.45,-29.25,;45.45,-30.79,;46.78,-31.57,;46.76,-33.11,;45.43,-33.87,;44.1,-33.1,;44.1,-31.56,;38.81,-23.82,;37.48,-24.59,;29.49,-21.47,;28.15,-22.24,;26.82,-21.46,;26.83,-19.92,;25.5,-19.13,;28.17,-19.16,;29.5,-19.93,)|
Structure:
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