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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 = 'BDBM50303739'   
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))
BDBM50303739
PNG
(2-amino-4-(4-methoxy-3-methylphenyl)-1-methyl-4-(3...)
Show SMILES COc1ccc(cc1C)C1(N=C(N)N(C)C1=O)c1cccc(c1)-c1cncnc1
Show InChI InChI=1/C22H21N5O2/c1-14-9-18(7-8-19(14)29-3)22(20(28)27(2)21(23)26-22)17-6-4-5-15(10-17)16-11-24-13-25-12-16/h4-13H,1-3H3,(H2,23,26)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 30n/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))
BDBM50303739
PNG
(2-amino-4-(4-methoxy-3-methylphenyl)-1-methyl-4-(3...)
Show SMILES COc1ccc(cc1C)C1(N=C(N)N(C)C1=O)c1cccc(c1)-c1cncnc1
Show InChI InChI=1/C22H21N5O2/c1-14-9-18(7-8-19(14)29-3)22(20(28)27(2)21(23)26-22)17-6-4-5-15(10-17)16-11-24-13-25-12-16/h4-13H,1-3H3,(H2,23,26)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 30n/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))
BDBM50303739
PNG
(2-amino-4-(4-methoxy-3-methylphenyl)-1-methyl-4-(3...)
Show SMILES COc1ccc(cc1C)C1(N=C(N)N(C)C1=O)c1cccc(c1)-c1cncnc1
Show InChI InChI=1/C22H21N5O2/c1-14-9-18(7-8-19(14)29-3)22(20(28)27(2)21(23)26-22)17-6-4-5-15(10-17)16-11-24-13-25-12-16/h4-13H,1-3H3,(H2,23,26)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/an/an/a 80n/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