Reaction Details Report a problem with these data
Target
Cyclin-K
Ligand
BDBM50466226
Substrate
n/a
Meas. Tech.
ChEMBL_1792118 (CHEMBL4264037)
IC50
2.0±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:
BDBM50466226
Synonyms:
CHEMBL4293213
Type:
Small organic molecule
Emp. Form.:
C23H34ClN5O2S
Mol. Mass.:
480.066
SMILES:
COCCN[C@H]1CC[C@@H](CC1)Nc1cc(-c2csc(NCC3CCOCC3)n2)c(Cl)cn1 |r,wU:8.11,wD:5.4,(56.99,-20.43,;56.98,-21.97,;58.31,-22.74,;58.31,-24.28,;59.64,-25.06,;60.97,-24.29,;62.31,-25.06,;63.65,-24.3,;63.64,-22.77,;62.31,-21.99,;60.98,-22.75,;64.97,-21.99,;66.31,-22.76,;67.64,-21.99,;68.97,-22.76,;70.3,-21.98,;70.36,-20.45,;71.83,-20.01,;72.7,-21.29,;74.24,-21.34,;74.96,-22.7,;76.5,-22.75,;77.22,-24.11,;78.75,-24.17,;79.58,-22.86,;78.85,-21.5,;77.31,-21.44,;71.75,-22.5,;68.98,-24.31,;70.31,-25.08,;67.64,-25.08,;66.31,-24.31,)|
Structure:
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