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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Beta-secretase 1' and Ligand = 'BDBM26779'   
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))
BDBM26779
PNG
(3-(1,1-dioxo-1,2-thiazinan-2-yl)-5-(ethylamino)-N-...)
Show SMILES CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC1CCc2ccc(OC)cc12)N1CCCCS1(=O)=O |r|
Show InChI InChI=1S/C33H42N4O5S/c1-3-34-26-18-25(19-27(20-26)37-15-7-8-16-43(37,40)41)33(39)36-31(17-23-9-5-4-6-10-23)32(38)22-35-30-14-12-24-11-13-28(42-2)21-29(24)30/h4-6,9-11,13,18-21,30-32,34-35,38H,3,7-8,12,14-17,22H2,1-2H3,(H,36,39)/t30?,31-,32+/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 18n/an/an/an/an/an/a



GSK



Assay Description
Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e...


Bioorg Med Chem Lett 19: 3664-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.165
BindingDB Entry DOI: 10.7270/Q2F18X23
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM26779
PNG
(3-(1,1-dioxo-1,2-thiazinan-2-yl)-5-(ethylamino)-N-...)
Show SMILES CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC1CCc2ccc(OC)cc12)N1CCCCS1(=O)=O |r|
Show InChI InChI=1S/C33H42N4O5S/c1-3-34-26-18-25(19-27(20-26)37-15-7-8-16-43(37,40)41)33(39)36-31(17-23-9-5-4-6-10-23)32(38)22-35-30-14-12-24-11-13-28(42-2)21-29(24)30/h4-6,9-11,13,18-21,30-32,34-35,38H,3,7-8,12,14-17,22H2,1-2H3,(H,36,39)/t30?,31-,32+/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 18n/an/an/an/a4.522



GSK



Assay Description
Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e...


Bioorg Med Chem Lett 18: 1022-6 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.020
BindingDB Entry DOI: 10.7270/Q2MC8XBP
More data for this
Ligand-Target Pair