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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 = 'BDBM50352884'   
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))
BDBM50352884
PNG
(CHEMBL1824353)
Show SMILES CCC(=O)c1cc(cs1)C1(N=C(N)N(C)C1=O)c1cccc(c1)-c1cncnc1 |t:11|
Show InChI InChI=1S/C21H19N5O2S/c1-3-17(27)18-8-16(11-29-18)21(19(28)26(2)20(22)25-21)15-6-4-5-13(7-15)14-9-23-12-24-10-14/h4-12H,3H2,1-2H3,(H2,22,25)
PDB
MMDB

KEGG

UniProtKB/SwissProt

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

Patents

Article
PubMed
n/an/a 15n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of BACE1 by FRET assay


Bioorg Med Chem Lett 21: 5164-70 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.057
BindingDB Entry DOI: 10.7270/Q2WQ045T
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50352884
PNG
(CHEMBL1824353)
Show SMILES CCC(=O)c1cc(cs1)C1(N=C(N)N(C)C1=O)c1cccc(c1)-c1cncnc1 |t:11|
Show InChI InChI=1S/C21H19N5O2S/c1-3-17(27)18-8-16(11-29-18)21(19(28)26(2)20(22)25-21)15-6-4-5-13(7-15)14-9-23-12-24-10-14/h4-12H,3H2,1-2H3,(H2,22,25)
PDB
MMDB

KEGG

UniProtKB/SwissProt

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

Patents

Article
PubMed
n/an/an/an/a 70n/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of BACE1 expressed in CHO cells expressing wild type human APP assessed as inhibition of amyloid beta-40 or 42 production by ELISA assay


Bioorg Med Chem Lett 21: 5164-70 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.057
BindingDB Entry DOI: 10.7270/Q2WQ045T
More data for this
Ligand-Target Pair