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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 = 'BDBM50317038'   
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))
BDBM50317038
PNG
(CHEMBL1097332 | N1-((1S,2S)-3-(3,5-difluorophenyl)...)
Show SMILES CCCN(CCC)C(=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)c1cn(C)cn1 |r|
Show InChI InChI=1S/C32H42F2N6O5S/c1-5-8-39(9-6-2)32(43)24-12-21(3)11-23(16-24)31(42)37-27(15-22-13-25(33)17-26(34)14-22)30(41)28-18-40(10-7-35-28)46(44,45)29-19-38(4)20-36-29/h11-14,16-17,19-20,27-28,30,35,41H,5-10,15,18H2,1-4H3,(H,37,42)/t27-,28+,30-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
7n/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))
BDBM50317038
PNG
(CHEMBL1097332 | N1-((1S,2S)-3-(3,5-difluorophenyl)...)
Show SMILES CCCN(CCC)C(=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)c1cn(C)cn1 |r|
Show InChI InChI=1S/C32H42F2N6O5S/c1-5-8-39(9-6-2)32(43)24-12-21(3)11-23(16-24)31(42)37-27(15-22-13-25(33)17-26(34)14-22)30(41)28-18-40(10-7-35-28)46(44,45)29-19-38(4)20-36-29/h11-14,16-17,19-20,27-28,30,35,41H,5-10,15,18H2,1-4H3,(H,37,42)/t27-,28+,30-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 100n/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