Reaction Details Report a problem with these data
Target
Tyrosine-protein kinase ITK/TSK
Ligand
BDBM50588041
Substrate
n/a
Meas. Tech.
ChEMBL_2186313 (CHEMBL5098395)
Kd
30±n/a nM
Citation
 Hopkins, BT; Bame, E; Bell, N; Bohnert, T; Bowden-Verhoek, JK; Bui, M; Cancilla, MT; Conlon, P; Cullen, P; Erlanson, DA; Fan, J; Fuchs-Knotts, T; Hansen, S; Heumann, S; Jenkins, TJ; Gua, C; Liu, Y; Liu, Y; Lulla, M; Marcotte, D; Marx, I; McDowell, B; Mertsching, E; Negrou, E; Romanowski, MJ; Scott, D; Silvian, L; Yang, W; Zhong, M Utilizing structure based drug design and metabolic soft spot identification to optimize the in vitro potency and in vivo pharmacokinetic properties leading to the discovery of novel reversible Bruton's tyrosine kinase inhibitors. Bioorg Med Chem 44:0 (2021) [PubMed] 
Target
Name:
Tyrosine-protein kinase ITK/TSK
Synonyms:
EMT | ITK | ITK_HUMAN | Kinase EMT | LYK | T-cell-specific kinase | Tyrosine-protein kinase ITK | Tyrosine-protein kinase ITK (ITK) | Tyrosine-protein kinase Lyk
Type:
Protein
Mol. Mass.:
71839.20
Organism:
Homo sapiens (Human)
Description:
Q08881
Residue:
620
Sequence:
MNNFILLEEQLIKKSQQKRRTSPSNFKVRFFVLTKASLAYFEDRHGKKRTLKGSIELSRIKCVEIVKSDISIPCHYKYPFQVVHDNYLLYVFAPDRESRQRWVLALKEETRNNNSLVPKYHPNFWMDGKWRCCSQLEKLATGCAQYDPTKNASKKPLPPTPEDNRRPLWEPEETVVIALYDYQTNDPQELALRRNEEYCLLDSSEIHWWRVQDRNGHEGYVPSSYLVEKSPNNLETYEWYNKSISRDKAEKLLLDTGKEGAFMVRDSRTAGTYTVSVFTKAVVSENNPCIKHYHIKETNDNPKRYYVAEKYVFDSIPLLINYHQHNGGGLVTRLRYPVCFGRQKAPVTAGLRYGKWVIDPSELTFVQEIGSGQFGLVHLGYWLNKDKVAIKTIREGAMSEEDFIEEAEVMMKLSHPKLVQLYGVCLEQAPICLVFEFMEHGCLSDYLRTQRGLFAAETLLGMCLDVCEGMAYLEEACVIHRDLAARNCLVGENQVIKVSDFGMTRFVLDDQYTSSTGTKFPVKWASPEVFSFSRYSSKSDVWSFGVLMWEVFSEGKIPYENRSNSEVVEDISTGFRLYKPRLASTHVYQIMNHCWKERPEDRPAFSRLLRQLAEIAESGL
  
Inhibitor
Name:
BDBM50588041
Synonyms:
CHEMBL5179394
Type:
Small organic molecule
Emp. Form.:
C22H23ClF3N7O
Mol. Mass.:
493.913
SMILES:
FC(F)(F)c1cc(Cl)cc(N[C@H](C2CC2)C(=O)N[C@@H]2CCCN(C2)c2ncnc3[nH]ncc23)c1 |r|
Structure:
Search PDB for entries with ligand similarity: