BindingDB logo
myBDB logout
Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Beta-secretase 1' and Ligand = 'BDBM16046'   
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))
BDBM16046
PNG
(3-{[(5-aminopentyl)carbamoyl]methoxy}-5-{[(1R)-1-(...)
Show SMILES C[C@@H](NC(=O)c1cc(OCC(=O)NCCCCCN)cc(OS(=O)(=O)Cc2ccccc2)c1)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C29H34FN3O6S/c1-21(23-10-12-25(30)13-11-23)33-29(35)24-16-26(38-19-28(34)32-15-7-3-6-14-31)18-27(17-24)39-40(36,37)20-22-8-4-2-5-9-22/h2,4-5,8-13,16-18,21H,3,6-7,14-15,19-20,31H2,1H3,(H,32,34)(H,33,35)/t21-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

MMDB
PDB
Article
PubMed
n/an/a 1.40E+3n/an/an/an/an/an/a



Applied Science University

Curated by ChEMBL


Assay Description
Inhibition of BACE1 after 2 hrs by FRET assay


Bioorg Med Chem 18: 3088-115 (2010)


Article DOI: 10.1016/j.bmc.2010.03.043
BindingDB Entry DOI: 10.7270/Q2ZG6SFR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM16046
PNG
(3-{[(5-aminopentyl)carbamoyl]methoxy}-5-{[(1R)-1-(...)
Show SMILES C[C@@H](NC(=O)c1cc(OCC(=O)NCCCCCN)cc(OS(=O)(=O)Cc2ccccc2)c1)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C29H34FN3O6S/c1-21(23-10-12-25(30)13-11-23)33-29(35)24-16-26(38-19-28(34)32-15-7-3-6-14-31)18-27(17-24)39-40(36,37)20-22-8-4-2-5-9-22/h2,4-5,8-13,16-18,21H,3,6-7,14-15,19-20,31H2,1H3,(H,32,34)(H,33,35)/t21-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

MMDB
PDB
Article
PubMed
n/an/a 1.40E+3n/an/an/an/a4.522



Merck Research Laboratories



Assay Description
The assay was performed using a 96-well format on a HPLC equipped with four 96-well plate holders. Test compounds were preincubated with enzymes for ...


J Med Chem 47: 6117-9 (2004)


Article DOI: 10.1021/jm049388p
BindingDB Entry DOI: 10.7270/Q21C1V47
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)