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Target
Tyrosine-protein kinase ITK/TSK
Ligand
BDBM50442150
Substrate
n/a
Meas. Tech.
ChEMBL_993112 (CHEMBL2446687)
Ki
4.0±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:
BDBM50442150
Synonyms:
CHEMBL2441112
Type:
Small organic molecule
Emp. Form.:
C25H27N5O2S
Mol. Mass.:
461.579
SMILES:
COc1ccc2nc(Nc3cc(Cc4ccccc4)nc(N[C@H]4CC[C@H](O)CC4)n3)sc2c1 |r,wU:25.26,wD:22.22,(39.46,-21.76,;38.71,-20.41,;37.17,-20.38,;36.42,-19.04,;34.89,-19.01,;34.11,-20.32,;32.6,-20.62,;32.41,-22.14,;31.06,-22.88,;31.04,-24.42,;29.69,-25.17,;29.66,-26.7,;28.32,-27.45,;26.94,-26.74,;25.65,-27.57,;24.28,-26.86,;24.21,-25.33,;25.51,-24.5,;26.87,-25.2,;30.98,-27.5,;32.32,-26.75,;33.65,-27.55,;33.62,-29.09,;32.27,-29.83,;32.24,-31.37,;33.56,-32.17,;33.53,-33.71,;34.9,-31.42,;34.93,-29.88,;32.35,-25.21,;33.8,-22.8,;34.85,-21.67,;36.38,-21.7,)|
Structure:
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