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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 = 'BDBM50317057'   
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))
BDBM50317057
PNG
(CHEMBL1097350 | N-((1S,2S)-3-(3,5-difluorophenyl)-...)
Show SMILES COC[C@H]1CCCN1C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1CN(CCN1)S(=O)(=O)c1ccccn1 |r|
Show InChI InChI=1S/C33H39F2N5O6S/c1-21-12-23(17-24(13-21)33(43)40-10-5-6-27(40)20-46-2)32(42)38-28(16-22-14-25(34)18-26(35)15-22)31(41)29-19-39(11-9-36-29)47(44,45)30-7-3-4-8-37-30/h3-4,7-8,12-15,17-18,27-29,31,36,41H,5-6,9-11,16,19-20H2,1-2H3,(H,38,42)/t27-,28+,29-,31+/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
2n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition oh BACE1


Bioorg Med Chem Lett 20: 2837-42 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.050
BindingDB Entry DOI: 10.7270/Q2BK1CH7
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50317057
PNG
(CHEMBL1097350 | N-((1S,2S)-3-(3,5-difluorophenyl)-...)
Show SMILES COC[C@H]1CCCN1C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1CN(CCN1)S(=O)(=O)c1ccccn1 |r|
Show InChI InChI=1S/C33H39F2N5O6S/c1-21-12-23(17-24(13-21)33(43)40-10-5-6-27(40)20-46-2)32(42)38-28(16-22-14-25(34)18-26(35)15-22)31(41)29-19-39(11-9-36-29)47(44,45)30-7-3-4-8-37-30/h3-4,7-8,12-15,17-18,27-29,31,36,41H,5-6,9-11,16,19-20H2,1-2H3,(H,38,42)/t27-,28+,29-,31+/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 70n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of BACE1 expressed in HEK293 cells expressing human APP assessed as amyloid beta42 production


Bioorg Med Chem Lett 20: 2837-42 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.050
BindingDB Entry DOI: 10.7270/Q2BK1CH7
More data for this
Ligand-Target Pair