Reaction Details Report a problem with these data
Target
Dual specificity protein kinase TTK
Ligand
BDBM50533129
Substrate
n/a
Meas. Tech.
ChEMBL_1924421 (CHEMBL4427377)
IC50
1.1±n/a nM
Citation
 Liu, Y; Laufer, R; Patel, NK; Ng, G; Sampson, PB; Li, SW; Lang, Y; Feher, M; Brokx, R; Beletskaya, I; Hodgson, R; Plotnikova, O; Awrey, DE; Qiu, W; Chirgadze, NY; Mason, JM; Wei, X; Lin, DC; Che, Y; Kiarash, R; Fletcher, GC; Mak, TW; Bray, MR; Pauls, HW Discovery of Pyrazolo[1,5-a]pyrimidine TTK Inhibitors: CFI-402257 is a Potent, Selective, Bioavailable Anticancer Agent. ACS Med Chem Lett 7:671-5 (2016) [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:
BDBM50533129
Synonyms:
CHEMBL4526755
Type:
Small organic molecule
Emp. Form.:
C27H28N6O3
Mol. Mass.:
484.5496
SMILES:
Cc1cc(ccc1C(=O)NC1CC1)-c1cnn2c(NC[C@H]3C[C@H](O)C3)cc(Oc3cccnc3)nc12 |r,wU:20.21,wD:22.24,(11.14,-42.46,;12.21,-41.35,;11.78,-39.87,;12.85,-38.76,;14.34,-39.12,;14.78,-40.59,;13.71,-41.71,;14.14,-43.19,;13.07,-44.31,;15.64,-43.56,;16.7,-42.44,;18.18,-42.01,;17.06,-40.94,;12.42,-37.28,;13.37,-36.07,;12.5,-34.79,;11.02,-35.23,;9.72,-34.42,;9.77,-32.88,;8.46,-32.07,;7.1,-32.8,;6.66,-34.28,;5.19,-33.83,;3.83,-34.56,;5.63,-32.36,;8.37,-35.15,;8.32,-36.69,;6.97,-37.42,;6.93,-38.96,;5.57,-39.68,;5.53,-41.22,;6.84,-42.03,;8.2,-41.29,;8.24,-39.75,;9.63,-37.49,;10.97,-36.76,)|
Structure:
Search PDB for entries with ligand similarity: