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SMILES: CO[C@H]1CC[C@]2(Cc3ccc(cc3C22N=C(C)C(N)=N2)-c2cncc(c2)C#CC)CC1

InChI Key: InChIKey=WKDNQONLGXOZRG-FIXZJJGLSA-N

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 376564   
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 [1-460]


(Homo sapiens (Human))		BDBM376564
PNG
(US9918985, Example 20a Isomer 1)
Show SMILES CO[C@H]1CC[C@]2(Cc3ccc(cc3C22N=C(C)C(N)=N2)-c2cncc(c2)C#CC)CC1 |r,wU:2.1,wD:5.5,c:20,t:16,(9.21,-3.04,;8.44,-1.7,;6.9,-1.7,;6.13,-3.04,;4.59,-3.04,;3.82,-1.7,;2.92,-2.95,;1.45,-2.47,;.12,-3.24,;-1.21,-2.47,;-1.21,-.93,;.12,-.16,;1.45,-.93,;2.92,-.46,;1.67,.45,;2.15,1.91,;1.38,3.24,;3.69,1.91,;4.46,3.24,;4.17,.45,;-2.55,-.16,;-2.55,1.38,;-3.88,2.15,;-5.21,1.38,;-5.21,-.16,;-3.88,-.93,;-6.55,-.93,;-7.88,-1.7,;-9.21,-2.47,;4.59,-.37,;6.13,-.37,)|
Show InChI InChI=1S/C26H28N4O/c1-4-5-18-12-21(16-28-15-18)19-6-7-20-14-25(10-8-22(31-3)9-11-25)26(23(20)13-19)29-17(2)24(27)30-26/h6-7,12-13,15-16,22H,8-11,14H2,1-3H3,(H2,27,30)/t22-,25+,26?
PDB

UniProtKB/SwissProt

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PC cid
PC sid
UniChem
US Patent
n/an/a 0.570n/an/an/an/an/an/a



University of Tennessee Health Science Center



Assay Description
The enzyme (truncated form) was diluted to 6 μg/mL (stock 1.3 mg/mL) and the substrate (Europium)CEVNLDAEFK(Qsy7) to 200 nM (stock 120 μM) ...

J Med Chem 50: 3906-20 (2007)


BindingDB Entry DOI: 10.7270/Q2CR5WP7
More data for this
Ligand-Target Pair