Reaction Details Report a problem with these data
Target
Cyclin-K
Ligand
BDBM50466225
Substrate
n/a
Meas. Tech.
ChEMBL_1792118 (CHEMBL4264037)
IC50
51±n/a nM
Citation
 Wang, B; Wu, J; Wu, Y; Chen, C; Zou, F; Wang, A; Wu, H; Hu, Z; Jiang, Z; Liu, Q; Wang, W; Zhang, Y; Liu, F; Zhao, M; Hu, J; Huang, T; Ge, J; Wang, L; Ren, T; Wang, Y; Liu, J; Liu, Q Discovery of 4-(((4-(5-chloro-2-(((1s,4s)-4-((2-methoxyethyl)amino)cyclohexyl)amino)pyridin-4-yl)thiazol-2-yl)amino)methyl)tetrahydro-2H-pyran-4-carbonitrile (JSH-150) as a novel highly selective and potent CDK9 kinase inhibitor. Eur J Med Chem 158:896-916 (2018) [PubMed]  Article 
Target
Name:
Cyclin-K
Synonyms:
CCNK | CCNK_HUMAN | CPR4
Type:
PROTEIN
Mol. Mass.:
64254.10
Organism:
Homo sapiens (Human)
Description:
ChEMBL_107901
Residue:
580
Sequence:
MKENKENSSPSVTSANLDHTKPCWYWDKKDLAHTPSQLEGLDPATEARYRREGARFIFDVGTRLGLHYDTLATGIIYFHRFYMFHSFKQFPRYVTGACCLFLAGKVEETPKKCKDIIKTARSLLNDVQFGQFGDDPKEEVMVLERILLQTIKFDLQVEHPYQFLLKYAKQLKGDKNKIQKLVQMAWTFVNDSLCTTLSLQWEPEIIAVAVMYLAGRLCKFEIQEWTSKPMYRRWWEQFVQDVPVDVLEDICHQILDLYSQGKQQMPHHTPHQLQQPPSLQPTPQVPQVQQSQPSQSSEPSQPQQKDPQQPAQQQQPAQQPKKPSPQPSSPRQVKRAVVVSPKEENKAAEPPPPKIPKIETTHPPLPPAHPPPDRKPPLAAALGEAEPPGPVDATDLPKVQIPPPAHPAPVHQPPPLPHRPPPPPPSSYMTGMSTTSSYMSGEGYQSLQSMMKTEGPSYGALPPAYGPPAHLPYHPHVYPPNPPPPPVPPPPASFPPPAIPPPTPGYPPPPPTYNPNFPPPPPRLPPTHAVPPHPPPGLGLPPASYPPPAVPPGGQPPVPPPIPPPGMPPVGGLGRAAWMR
  
Inhibitor
Name:
BDBM50466225
Synonyms:
CHEMBL4278079
Type:
Small organic molecule
Emp. Form.:
C24H36ClN5O2S
Mol. Mass.:
494.093
SMILES:
CCOCCN[C@H]1CC[C@@H](CC1)Nc1cc(-c2csc(NCC3CCOCC3)n2)c(Cl)cn1 |r,wU:9.12,wD:6.5,(31.06,-29.39,;29.72,-30.16,;29.71,-31.7,;31.04,-32.47,;31.04,-34.01,;32.37,-34.79,;33.71,-34.02,;35.04,-34.79,;36.38,-34.03,;36.37,-32.49,;35.04,-31.72,;33.71,-32.48,;37.71,-31.72,;39.04,-32.49,;40.37,-31.72,;41.7,-32.49,;43.04,-31.71,;43.09,-30.18,;44.56,-29.74,;45.43,-31.02,;46.97,-31.07,;47.7,-32.43,;49.23,-32.48,;49.95,-33.84,;51.49,-33.9,;52.31,-32.59,;51.58,-31.23,;50.04,-31.17,;44.48,-32.23,;41.71,-34.04,;43.04,-34.81,;40.37,-34.81,;39.04,-34.04,)|
Structure:
Search PDB for entries with ligand similarity: