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Target
Tyrosine-protein kinase ITK/TSK
Ligand
BDBM50442154
Substrate
n/a
Meas. Tech.
ChEMBL_993112 (CHEMBL2446687)
Ki
501±n/a nM
Citation
 Alder, CM; Ambler, M; Campbell, AJ; Champigny, AC; Deakin, AM; Harling, JD; Harris, CA; Longstaff, T; Lynn, S; Maxwell, AC; Mooney, CJ; Scullion, C; Singh, OM; Smith, IE; Somers, DO; Tame, CJ; Wayne, G; Wilson, C; Woolven, JM Identification of a Novel and Selective Series of Itk Inhibitors via a Template-Hopping Strategy. ACS Med Chem Lett 4:948-52 (2013) [PubMed]  Article 
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:
BDBM50442154
Synonyms:
CHEMBL2441282
Type:
Small organic molecule
Emp. Form.:
C28H25F4N5O2
Mol. Mass.:
539.524
SMILES:
O[C@H]1CC[C@@H](CC1)Nc1nc(Nc2ccc(Oc3ccc(F)cc3)cn2)cc(n1)C(F)(F)c1ccc(F)cc1 |r,wU:1.0,wD:4.7,(28.55,-32.78,;28.57,-31.24,;27.25,-30.44,;27.28,-28.9,;28.63,-28.16,;29.95,-28.95,;29.92,-30.49,;28.66,-26.62,;27.34,-25.82,;27.37,-24.28,;26.05,-23.49,;26.07,-21.95,;27.38,-21.13,;28.74,-21.86,;30.05,-21.04,;30,-19.5,;31.31,-18.68,;32.67,-19.4,;32.71,-20.94,;34.07,-21.66,;35.38,-20.85,;36.74,-21.57,;35.32,-19.3,;33.96,-18.58,;28.63,-18.77,;27.32,-19.59,;24.69,-24.24,;24.67,-25.77,;25.99,-26.57,;23.33,-26.52,;22.13,-27.5,;24.3,-27.7,;21.96,-25.81,;20.66,-26.64,;19.29,-25.93,;19.22,-24.4,;17.85,-23.69,;20.52,-23.56,;21.88,-24.27,)|
Structure:
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