Reaction Details Report a problem with these data
Target
Tyrosine-protein kinase ITK/TSK
Ligand
BDBM50458592
Substrate
n/a
Meas. Tech.
Kinase Inhibition Assay
IC50
0.810±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:
BDBM50458592
Synonyms:
CHEMBL4211372 | US10752615, Compound 16
Type:
Small organic molecule
Emp. Form.:
C25H23N5O3S
Mol. Mass.:
473.547
SMILES:
C=CC(=O)N1CC[C@@]2(C[C@@H](C2)n2c(NC(=O)c3ccc(s3)-c3cnco3)nc3ccccc23)C1 |r,wU:7.6,9.11,(34.53,-42.18,;34.86,-40.68,;36.33,-40.21,;37.47,-41.25,;36.66,-38.71,;38.07,-38.09,;37.92,-36.56,;36.41,-36.23,;37.11,-34.85,;35.73,-34.16,;35.04,-35.53,;35.25,-32.7,;36.16,-31.44,;37.7,-31.43,;38.46,-30.09,;37.68,-28.76,;39.99,-30.08,;40.89,-28.83,;42.36,-29.29,;42.37,-30.83,;40.9,-31.32,;43.62,-31.73,;45.08,-31.25,;45.99,-32.49,;45.09,-33.74,;43.63,-33.27,;35.24,-30.19,;33.76,-30.68,;32.43,-29.91,;31.1,-30.68,;31.1,-32.23,;32.43,-33,;33.77,-32.23,;35.63,-37.56,)|
Structure:
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