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BDBM394224 US9975882, Example 15

SMILES: CC#CC(=O)N1CC[C@@]2(C[C@@H](C2)n2nc(-c3cnn(c3)C(C)c3cccc(c3)C(F)(F)F)c(C(N)=O)c2N)C1

InChI Key: InChIKey=BBDSYVIXESVDPE-FZVPERLMSA-N

Data: 1 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 394224   
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))		BDBM394224
PNG
(US9975882, Example 15)
Show SMILES CC#CC(=O)N1CC[C@@]2(C[C@@H](C2)n2nc(-c3cnn(c3)C(C)c3cccc(c3)C(F)(F)F)c(C(N)=O)c2N)C1 |r,wU:10.12,wD:8.11,(2.06,-6.57,;.52,-6.57,;-1.02,-6.57,;-2.56,-6.57,;-3.33,-7.9,;-3.33,-5.24,;-4.87,-5.24,;-5.35,-3.77,;-4.1,-2.87,;-3.01,-1.78,;-4.1,-.69,;-5.19,-1.78,;-4.1,.85,;-2.86,1.76,;-3.33,3.22,;-2.56,4.55,;-3.04,6.02,;-1.79,6.92,;-.55,6.02,;-1.02,4.55,;.94,6.42,;1.34,7.9,;2.03,5.33,;1.63,3.84,;2.72,2.75,;4.21,3.15,;4.61,4.64,;3.52,5.73,;6.09,5.04,;7.18,3.95,;6.09,3.5,;6.49,6.52,;-4.87,3.22,;-5.64,4.55,;-4.87,5.89,;-7.18,4.55,;-5.35,1.76,;-6.68,.99,;-2.86,-3.77,)|
Show InChI InChI=1S/C27H28F3N7O2/c1-3-5-21(38)35-9-8-26(15-35)11-20(12-26)37-24(31)22(25(32)39)23(34-37)18-13-33-36(14-18)16(2)17-6-4-7-19(10-17)27(28,29)30/h4,6-7,10,13-14,16,20H,8-9,11-12,15,31H2,1-2H3,(H2,32,39)/t16?,20-,26-
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

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PC cid
PC sid
UniChem
US Patent
n/an/a 1.10n/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