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Target
Tyrosine-protein kinase ITK/TSK
Ligand
BDBM50037067
Substrate
n/a
Meas. Tech.
ChEMBL_1435180 (CHEMBL3389531)
Ki
8.0±n/a nM
Citation
 Trani, G; Barker, JJ; Bromidge, SM; Brookfield, FA; Burch, JD; Chen, Y; Eigenbrot, C; Heifetz, A; Ismaili, MH; Johnson, A; Krülle, TM; MacKinnon, CH; Maghames, R; McEwan, PA; Montalbetti, CA; Ortwine, DF; Pérez-Fuertes, Y; Vaidya, DG; Wang, X; Zarrin, AA; Pei, Z Design, synthesis and structure-activity relationships of a novel class of sulfonylpyridine inhibitors of Interleukin-2 inducible T-cell kinase (ITK). Bioorg Med Chem Lett 24:5818-23 (2014) [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:
BDBM50037067
Synonyms:
CHEMBL3355729
Type:
Small organic molecule
Emp. Form.:
C24H24N4O3S2
Mol. Mass.:
480.602
SMILES:
O[C@H]1CC[C@@H](CC1)Nc1cc(cc(Nc2nc3ccccc3s2)n1)S(=O)(=O)c1ccccc1 |r,wU:4.7,wD:1.0,(11.37,-36.31,;11.37,-34.77,;12.71,-34,;12.71,-32.45,;11.38,-31.69,;10.04,-32.46,;10.04,-33.99,;11.38,-30.15,;10.04,-29.39,;8.7,-30.16,;7.37,-29.39,;7.37,-27.84,;8.7,-27.07,;8.7,-25.53,;10.03,-24.76,;10.19,-23.23,;11.7,-22.91,;12.46,-21.58,;13.99,-21.57,;14.77,-22.9,;14,-24.24,;12.47,-24.24,;11.44,-25.39,;10.04,-27.84,;6.03,-30.15,;6.79,-31.48,;5.26,-31.48,;4.7,-29.39,;4.71,-27.85,;3.38,-27.07,;2.04,-27.84,;2.05,-29.39,;3.38,-30.16,)|
Structure:
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