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Target
Tyrosine-protein kinase ITK/TSK
Ligand
BDBM50588043
Substrate
n/a
Meas. Tech.
ChEMBL_2186313 (CHEMBL5098395)
Kd
40±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:
BDBM50588043
Synonyms:
CHEMBL5182743
Type:
Small organic molecule
Emp. Form.:
C23H24ClF3N6O
Mol. Mass.:
492.924
SMILES:
FC(F)(F)c1cc(Cl)cc(N[C@H](C2CC2)C(=O)N[C@@H]2CCCN(C2)c2ncnc3[nH]ccc23)c1 |r|
Structure:
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