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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 = 'BDBM50313888'   
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))
BDBM50313888
PNG
(3-(((S)-2-amino-2-benzyl-3-hydroxypropylamino)meth...)
Show SMILES C[C@@H](NC(=O)c1cc(CNC[C@](N)(CO)Cc2ccccc2)cc(c1)N(C)S(C)(=O)=O)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C28H35FN4O4S/c1-20(23-9-11-25(29)12-10-23)32-27(35)24-13-22(14-26(15-24)33(2)38(3,36)37)17-31-18-28(30,19-34)16-21-7-5-4-6-8-21/h4-15,20,31,34H,16-19,30H2,1-3H3,(H,32,35)/t20-,28+/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 3.47E+3n/an/an/an/a7.2n/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 expressed in mouse fibroblast cells assessed as inhibition of secreted APPbeta-NF production at pH 7.2


Bioorg Med Chem Lett 20: 1885-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.137
BindingDB Entry DOI: 10.7270/Q21Z44JX
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50313888
PNG
(3-(((S)-2-amino-2-benzyl-3-hydroxypropylamino)meth...)
Show SMILES C[C@@H](NC(=O)c1cc(CNC[C@](N)(CO)Cc2ccccc2)cc(c1)N(C)S(C)(=O)=O)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C28H35FN4O4S/c1-20(23-9-11-25(29)12-10-23)32-27(35)24-13-22(14-26(15-24)33(2)38(3,36)37)17-31-18-28(30,19-34)16-21-7-5-4-6-8-21/h4-15,20,31,34H,16-19,30H2,1-3H3,(H,32,35)/t20-,28+/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.01E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of BACE1


Bioorg Med Chem Lett 20: 1885-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.137
BindingDB Entry DOI: 10.7270/Q21Z44JX
More data for this
Ligand-Target Pair