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Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Beta-secretase 1' and Ligand = 'BDBM50303721'   
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))
BDBM50303721
PNG
(5-Adamantan-1-yl-2-amino-5-(4-ethoxy-phenyl)-3-met...)
Show SMILES CCOc1ccc(cc1)C1(N=C(N)N(C)C1=O)C12CC3CC(CC(C3)C1)C2
Show InChI InChI=1/C22H29N3O2/c1-3-27-18-6-4-17(5-7-18)22(19(26)25(2)20(23)24-22)21-11-14-8-15(12-21)10-16(9-14)13-21/h4-7,14-16H,3,8-13H2,1-2H3,(H2,23,24)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 330n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 by FRET based peptide cleavage assay


J Med Chem 53: 1146-58 (2010)


Article DOI: 10.1021/jm901414e
BindingDB Entry DOI: 10.7270/Q2SX6DBS
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50303721
PNG
(5-Adamantan-1-yl-2-amino-5-(4-ethoxy-phenyl)-3-met...)
Show SMILES CCOc1ccc(cc1)C1(N=C(N)N(C)C1=O)C12CC3CC(CC(C3)C1)C2
Show InChI InChI=1/C22H29N3O2/c1-3-27-18-6-4-17(5-7-18)22(19(26)25(2)20(23)24-22)21-11-14-8-15(12-21)10-16(9-14)13-21/h4-7,14-16H,3,8-13H2,1-2H3,(H2,23,24)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 330n/an/an/an/an/an/a



Sichuan University

Curated by ChEMBL


Assay Description
Inhibition of human BACE1


Eur J Med Chem 46: 58-64 (2010)


Article DOI: 10.1016/j.ejmech.2010.10.014
BindingDB Entry DOI: 10.7270/Q2P55PRK
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50303721
PNG
(5-Adamantan-1-yl-2-amino-5-(4-ethoxy-phenyl)-3-met...)
Show SMILES CCOc1ccc(cc1)C1(N=C(N)N(C)C1=O)C12CC3CC(CC(C3)C1)C2
Show InChI InChI=1/C22H29N3O2/c1-3-27-18-6-4-17(5-7-18)22(19(26)25(2)20(23)24-22)21-11-14-8-15(12-21)10-16(9-14)13-21/h4-7,14-16H,3,8-13H2,1-2H3,(H2,23,24)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 380n/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of BACE1 expressed in CHOK1 cells coexpressing human recombinant wild type APP assessed as blockade of amyloid beta production by ELISA


J Med Chem 53: 1146-58 (2010)


Article DOI: 10.1021/jm901414e
BindingDB Entry DOI: 10.7270/Q2SX6DBS
More data for this
Ligand-Target Pair