Target
Tyrosine-protein kinase ITK/TSK
Ligand
BDBM50037073
Substrate
n/a
Meas. Tech.
ChEMBL_1435180 (CHEMBL3389531)
Ki
61±n/a nM
Citation
 Trani, GBarker, JJBromidge, SMBrookfield, FABurch, JDChen, YEigenbrot, CHeifetz, AIsmaili, MHJohnson, AKrülle, TMMacKinnon, CHMaghames, RMcEwan, PAMontalbetti, CAOrtwine, DFPérez-Fuertes, YVaidya, DGWang, XZarrin, AAPei, 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:
BDBM50037073
Synonyms:
CHEMBL3355735
Type:
Small organic molecule
Emp. Form.:
C27H26F3N5O4S
Mol. Mass.:
573.587
SMILES:
O[C@H]1CC[C@@H](CC1)Nc1cc(cc(Nc2cc([nH]n2)-c2ccc(OC(F)(F)F)cc2)n1)S(=O)(=O)c1ccccc1 |r,wU:4.7,wD:1.0,(5.56,-17.07,;5.57,-15.53,;6.9,-14.76,;6.91,-13.22,;5.58,-12.46,;4.24,-13.22,;4.24,-14.76,;5.57,-10.92,;4.24,-10.15,;2.9,-10.92,;1.57,-10.15,;1.57,-8.61,;2.9,-7.84,;2.89,-6.3,;4.22,-5.53,;5.64,-6.16,;6.66,-5.01,;5.89,-3.68,;4.39,-4,;8.2,-5.16,;8.82,-6.57,;10.35,-6.73,;11.26,-5.48,;12.79,-5.63,;13.42,-7.04,;14.95,-7.19,;12.52,-8.29,;14.18,-8.37,;10.62,-4.07,;9.09,-3.92,;4.23,-8.6,;.23,-10.92,;.99,-12.25,;-.56,-12.24,;-1.11,-10.15,;-1.1,-8.61,;-2.43,-7.84,;-3.77,-8.61,;-3.76,-10.16,;-2.43,-10.92,)|
Structure:
Search PDB for entries with ligand similarity: