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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 = 'BDBM50303759'   
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))
BDBM50303759
PNG
(5-Adamantan-1-yl-2-amino-5-(3-ethyl-4-methoxy-phen...)
Show SMILES CCc1cc(ccc1OC)C1(N=C(N)N(C)C1=O)C12CC3CC(CC(C3)C1)C2 |t:12,TLB:10:18:21:25.23.24,THB:23:22:19:25.24.26,23:24:21.22.27:19,26:24:21:27.18.19,26:18:21:25.23.24|
Show InChI InChI=1S/C23H31N3O2/c1-4-17-10-18(5-6-19(17)28-3)23(20(27)26(2)21(24)25-23)22-11-14-7-15(12-22)9-16(8-14)13-22/h5-6,10,14-16H,4,7-9,11-13H2,1-3H3,(H2,24,25)
PDB
MMDB

KEGG

UniProtKB/SwissProt

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

Similars

Article
PubMed
n/an/a 280n/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))
BDBM50303759
PNG
(5-Adamantan-1-yl-2-amino-5-(3-ethyl-4-methoxy-phen...)
Show SMILES CCc1cc(ccc1OC)C1(N=C(N)N(C)C1=O)C12CC3CC(CC(C3)C1)C2 |t:12,TLB:10:18:21:25.23.24,THB:23:22:19:25.24.26,23:24:21.22.27:19,26:24:21:27.18.19,26:18:21:25.23.24|
Show InChI InChI=1S/C23H31N3O2/c1-4-17-10-18(5-6-19(17)28-3)23(20(27)26(2)21(24)25-23)22-11-14-7-15(12-22)9-16(8-14)13-22/h5-6,10,14-16H,4,7-9,11-13H2,1-3H3,(H2,24,25)
PDB
MMDB

KEGG

UniProtKB/SwissProt

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

Similars

Article
PubMed
n/an/an/an/a 760n/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