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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Beta-secretase 1' and Ligand = 'BDBM50042298'   
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


(Homo sapiens (Human))
BDBM50042298
PNG
(CHEMBL3361314)
Show SMILES CC(C)CNC(=O)[C@@H](NC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CNC(=O)OC(C)(C)C)NC(=O)[C@H](Cc1nc(C)cs1)C(C)C)C(C)C |r|
Show InChI InChI=1/C37H66N6O7S/c1-20(2)14-27(29(44)15-24(9)32(45)43-31(23(7)8)35(48)38-17-21(3)4)41-34(47)28(18-39-36(49)50-37(11,12)13)42-33(46)26(22(5)6)16-30-40-25(10)19-51-30/h19-24,26-29,31,44H,14-18H2,1-13H3,(H,38,48)(H,39,49)(H,41,47)(H,42,46)(H,43,45)/t24-,26-,27+,28+,29+,31+/s2
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
29n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of recombinant BACE1 (unknown origin)


Bioorg Med Chem Lett 25: 668-72 (2015)


Article DOI: 10.1016/j.bmcl.2014.11.087
BindingDB Entry DOI: 10.7270/Q2N58P0J
More data for this
Ligand-Target Pair