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PDB code 3VV8

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 1 hit Enzyme Inhibition Constant Data   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kJ/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Beta-secretase 1

  (412/412 = 100%)†
(Homo sapiens (Human))		BDBM50397265
PNG
(CHEMBL2169939)
Show SMILES Cc1cccc(c1)-c1ccc(cc1)[C@@H]1C[C@@H]1c1cc(=O)n(C)c(N)n1
Show InChI InChI=1S/C21H21N3O/c1-13-4-3-5-16(10-13)14-6-8-15(9-7-14)17-11-18(17)19-12-20(25)24(2)21(22)23-19/h3-10,12,17-18H,11H2,1-2H3,(H2,22,23)/t17-,18-/m0/s1
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PubMed
n/an/a 1.71E+4n/an/an/an/an/an/a



Shionogi& Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 using biotin-XSEVNLDAEFRHDSGC-Eu as substrate after 3 hrs by HTRF assay

J Med Chem 55: 8838-58 (2012)

More data for this
Ligand-Target Pair		3D
3D Structure (crystal)

Search BindingMOAD for More Affinity Data:

* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
† Identities from BLAST output