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SMILES: O[C@H]1CC[C@@H](CC1)Nc1cc(cc(Nc2cc([nH]n2)C2CCC2)n1)S(=O)(=O)c1ccccc1

InChI Key:

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50037074   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kcal/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Tyrosine-protein kinase ITK/TSK


(Homo sapiens (Human))		BDBM50037074
PNG
(CHEMBL3355736)
Show SMILES O[C@H]1CC[C@@H](CC1)Nc1cc(cc(Nc2cc([nH]n2)C2CCC2)n1)S(=O)(=O)c1ccccc1 |r,wU:4.7,wD:1.0,(26.41,-16.6,;26.41,-15.06,;27.75,-14.29,;27.75,-12.74,;26.42,-11.99,;25.08,-12.75,;25.08,-14.28,;26.42,-10.45,;25.08,-9.68,;23.75,-10.45,;22.41,-9.68,;22.41,-8.14,;23.74,-7.36,;23.74,-5.82,;25.07,-5.05,;26.48,-5.68,;27.51,-4.53,;26.74,-3.2,;25.23,-3.53,;29.04,-4.69,;30.01,-5.89,;31.2,-4.92,;30.23,-3.72,;25.08,-8.13,;21.07,-10.45,;21.83,-11.78,;20.3,-11.77,;19.74,-9.68,;19.75,-8.14,;18.42,-7.37,;17.09,-8.14,;17.09,-9.68,;18.42,-10.45,)|
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Article
PubMed
 1.60n/an/an/an/an/an/an/an/a



Evotec UK Ltd

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged full-length ITK (unknown origin) using Ac-EFPIYDFLPAKKK-NH2 as substrate after 35 mins by LC/MS analysis

Bioorg Med Chem Lett 24: 5818-23 (2014)


Article DOI: 10.1016/j.bmcl.2014.10.020
BindingDB Entry DOI: 10.7270/Q2NK3GNT
More data for this
Ligand-Target Pair