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BDBM50037065 CHEMBL3355727

SMILES: Cn1cnc(Nc2cc(cc(N[C@H]3CC[C@H](O)CC3)n2)S(=O)(=O)c2ccccc2)c1

InChI Key: InChIKey=KUYRNJZDMACMLE-WKILWMFISA-N

Data: 1 KI

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50037065   
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))		BDBM50037065
PNG
(CHEMBL3355727)
Show SMILES Cn1cnc(Nc2cc(cc(N[C@H]3CC[C@H](O)CC3)n2)S(=O)(=O)c2ccccc2)c1 |r,wU:12.11,wD:15.15,(11.72,-7.94,;10.19,-7.78,;9.41,-6.45,;7.91,-6.78,;7.75,-8.3,;6.42,-9.08,;6.42,-10.61,;5.09,-11.39,;5.09,-12.93,;6.42,-13.7,;7.76,-12.93,;9.1,-13.7,;9.1,-15.24,;10.43,-15.99,;10.43,-17.54,;9.09,-18.31,;9.09,-19.85,;7.76,-17.53,;7.76,-16,;7.75,-11.38,;3.75,-13.69,;4.51,-15.02,;2.98,-15.02,;2.42,-12.93,;2.43,-11.39,;1.1,-10.62,;-.25,-11.39,;-.23,-12.93,;1.1,-13.7,;9.16,-8.93,)|
Show InChI InChI=1S/C21H25N5O3S/c1-26-13-21(22-14-26)25-20-12-18(30(28,29)17-5-3-2-4-6-17)11-19(24-20)23-15-7-9-16(27)10-8-15/h2-6,11-16,27H,7-10H2,1H3,(H2,23,24,25)/t15-,16-
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 14n/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