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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 = 'BDBM50317030'   
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))
BDBM50317030
PNG
(CHEMBL1097324 | N1-((1S,2S)-1-((R)-4-(3-chlorophen...)
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)c1cccc(Cl)c1 |r|
Show InChI InChI=1S/C34H41ClF2N4O5S/c1-4-10-40(11-5-2)34(44)25-14-22(3)13-24(18-25)33(43)39-30(17-23-15-27(36)20-28(37)16-23)32(42)31-21-41(12-9-38-31)47(45,46)29-8-6-7-26(35)19-29/h6-8,13-16,18-20,30-32,38,42H,4-5,9-12,17,21H2,1-3H3,(H,39,43)/t30-,31+,32-/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))
BDBM50317030
PNG
(CHEMBL1097324 | N1-((1S,2S)-1-((R)-4-(3-chlorophen...)
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)c1cccc(Cl)c1 |r|
Show InChI InChI=1S/C34H41ClF2N4O5S/c1-4-10-40(11-5-2)34(44)25-14-22(3)13-24(18-25)33(43)39-30(17-23-15-27(36)20-28(37)16-23)32(42)31-21-41(12-9-38-31)47(45,46)29-8-6-7-26(35)19-29/h6-8,13-16,18-20,30-32,38,42H,4-5,9-12,17,21H2,1-3H3,(H,39,43)/t30-,31+,32-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 240n/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