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SMILES: CCOc1cc(ccc1Nc1nc2ccc(cn2n1)-c1ccc(NC(=O)[C@H](C)c2ccc(F)cc2)cc1)S(C)(=O)=O

InChI Key: InChIKey=GIJBGFMZYQQSPA-LJQANCHMSA-N

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   Substructure
Similarity at least:  must be >=0.5
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 329335   
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
Dual specificity protein kinase TTK


(Homo sapiens (Human))		BDBM329335
PNG
((2R)—N-[4-(2-{[2-ethoxy-4-(methylsulfonyl)phe...)
Show SMILES CCOc1cc(ccc1Nc1nc2ccc(cn2n1)-c1ccc(NC(=O)[C@H](C)c2ccc(F)cc2)cc1)S(C)(=O)=O |r|
Show InChI InChI=1S/C30H28FN5O4S/c1-4-40-27-17-25(41(3,38)39)14-15-26(27)33-30-34-28-16-9-22(18-36(28)35-30)21-7-12-24(13-8-21)32-29(37)19(2)20-5-10-23(31)11-6-20/h5-19H,4H2,1-3H3,(H,32,37)(H,33,35)/t19-/m1/s1
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US Patent
n/an/a<1n/an/an/an/an/an/a



BAYER PHARMA AKTIENGESELLSCHAFT; BAYER INTELLECTUAL PROPERTY GMBH

US Patent


Assay Description
For the assay 50 nl of a 100-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (...

US Patent US9663510 (2017)


BindingDB Entry DOI: 10.7270/Q2DV1N06
More data for this
Ligand-Target Pair