Reaction Details Report a problem with these data
Target
Tyrosine-protein kinase ITK/TSK
Ligand
BDBM458115
Substrate
n/a
Meas. Tech.
Kinase Inhibition Assay
IC50
0.290±n/a nM
Citation
 Laurent, A; Morris, SJ Spirocyclic containing compounds and pharmaceutical uses thereof US Patent  US10752615 Publication Date 8/25/2020 
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:
BDBM458115
Synonyms:
US10752615, Compound 5
Type:
Small organic molecule
Emp. Form.:
C32H38N6O3S
Mol. Mass.:
586.748
SMILES:
C[C@H](NCc1ccc2n([C@H]3C[C@@]4(C3)CCN(C4)C(=O)C=C)c(NC(=O)c3ccc(s3)-c3cnco3)nc2c1)C(C)(C)C |r,wU:9.8,wD:1.0,11.11,(-8.15,6.89,;-8.15,5.35,;-6.81,4.58,;-5.48,5.35,;-4.15,4.58,;-4.15,3.04,;-2.81,2.27,;-1.48,3.04,;-.01,2.57,;.38,1.08,;1.72,.31,;.95,-1.03,;-.39,-.26,;2.41,-1.5,;2.41,-3.04,;.95,-3.52,;.04,-2.27,;.55,-5.01,;1.64,-6.09,;-.94,-5.4,;-1.34,-6.89,;.89,3.81,;2.43,3.81,;3.2,5.14,;2.43,6.48,;4.74,5.14,;5.65,6.39,;7.11,5.91,;7.11,4.37,;5.65,3.9,;8.44,3.6,;9.91,4.08,;10.81,2.83,;9.91,1.59,;8.44,2.06,;-.01,5.06,;-1.48,4.58,;-2.81,5.35,;-9.48,4.58,;-10.81,5.35,;-8.71,3.25,;-10.25,3.25,)|
Structure:
Search PDB for entries with ligand similarity: