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BDBM195411 US9212153, 541,Ex. 427

SMILES: CCCNc1ccc2CC3(CCC(CC3)OC)C3(N=C(N)N(C)C3=O)c2c1

InChI Key: InChIKey=FZIWVXZUQXVQFW-UHFFFAOYSA-N

Data: 1 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 195411   
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
Beta-secretase 1 (aa 1-458)


(Homo sapiens (Human))		BDBM195411
PNG
(US9212153, 541,Ex. 427)
Show SMILES CCCNc1ccc2CC3(CCC(CC3)OC)C3(N=C(N)N(C)C3=O)c2c1 |t:19,(-14.05,5.92,;-12.71,6.69,;-11.38,5.92,;-10.05,6.69,;-8.71,5.92,;-8.71,4.38,;-7.38,3.61,;-6.04,4.38,;-4.58,3.9,;-3.67,5.15,;-2.2,4.69,;-1.19,3.52,;.18,4.21,;-1.29,4.67,;-2.3,5.84,;1.27,3.12,;2.76,3.52,;-4.58,6.39,;-5.48,7.64,;-4.58,8.88,;-5.35,10.22,;-3.11,8.41,;-1.78,9.18,;-3.11,6.87,;-1.63,6.47,;-6.04,5.92,;-7.38,6.69,)|
Show InChI InChI=1S/C21H30N4O2/c1-4-11-23-15-6-5-14-13-20(9-7-16(27-3)8-10-20)21(17(14)12-15)18(26)25(2)19(22)24-21/h5-6,12,16,23H,4,7-11,13H2,1-3H3,(H2,22,24)
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PC cid
PC sid
UniChem
US Patent
n/an/a 4n/an/an/an/a4.4n/a



Vitae Pharmaceuticals, Inc.; Boehringer Ingelheim International GmbH

US Patent


Assay Description
For each compound being tested, the BACE activity was monitored in a fluorescence quenching assay (FRET) using the ectodomain of BACE (aa 1-454) fuse...

US Patent US9212153 (2015)


BindingDB Entry DOI: 10.7270/Q2J67FRJ
More data for this
Ligand-Target Pair