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BDBM394244 US9975882, Example 35

SMILES: CC#CC(=O)N1CC[C@@]2(C[C@@H](C2)n2nc(-c3cn(Cc4cccc(c4)C(F)F)nc3C)c(C(N)=O)c2N)C1

InChI Key: InChIKey=XTSIHYLYTPIMMR-GEQDBVPJSA-N

Data: 1 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 394244   
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 BTK


(Homo sapiens (Human))		BDBM394244
PNG
(US9975882, Example 35)
Show SMILES CC#CC(=O)N1CC[C@@]2(C[C@@H](C2)n2nc(-c3cn(Cc4cccc(c4)C(F)F)nc3C)c(C(N)=O)c2N)C1 |r,wU:10.12,wD:8.11,(-4.87,-8.75,;-4.1,-7.41,;-3.33,-6.08,;-2.56,-4.75,;-1.02,-4.75,;-3.33,-3.41,;-4.87,-3.41,;-5.35,-1.95,;-4.1,-1.04,;-3.01,.05,;-4.1,1.13,;-5.19,.05,;-4.1,2.67,;-2.86,3.58,;-3.33,5.04,;-2.56,6.38,;-1.02,6.38,;-.55,7.84,;.94,8.24,;2.03,7.15,;1.63,5.66,;2.72,4.58,;4.21,4.97,;4.61,6.46,;3.52,7.55,;6.09,6.86,;6.49,8.35,;7.18,5.77,;-1.79,8.75,;-3.04,7.84,;-4.37,8.61,;-4.87,5.04,;-5.64,6.38,;-7.18,6.38,;-4.87,7.71,;-5.35,3.58,;-6.68,2.81,;-2.86,-1.95,)|
Show InChI InChI=1S/C27H29F2N7O2/c1-3-5-21(37)34-9-8-27(15-34)11-19(12-27)36-25(30)22(26(31)38)23(33-36)20-14-35(32-16(20)2)13-17-6-4-7-18(10-17)24(28)29/h4,6-7,10,14,19,24H,8-9,11-13,15,30H2,1-2H3,(H2,31,38)/t19-,27-
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PC cid
PC sid
UniChem
US Patent
n/an/a 0.900n/an/an/an/an/an/a



University of Kalmar



Assay Description
Lanthscreen Eu Kinase Binding assay for BMX is performed as described above for BTK except that 1 nM human recombinant full length TEC (His-tagged) k...

J Med Chem 52: 2708-15 (2009)


BindingDB Entry DOI: 10.7270/Q2BP0531
More data for this
Ligand-Target Pair