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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 = 'BDBM50318131'   
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))
BDBM50318131
PNG
((14S)-16-amino-10,14-dicyclohexyl-20-fluoro-2-oxa-...)
Show SMILES NC1=Nc2cc(F)c3Oc4cccc(CCN(C5CCCCC5)C(=O)CC[C@@H](C5CCCCC5)N1Cc2c3)c4 |r,t:1|
Show InChI InChI=1S/C32H41FN4O2/c33-27-20-28-24-19-30(27)39-26-13-7-8-22(18-26)16-17-36(25-11-5-2-6-12-25)31(38)15-14-29(23-9-3-1-4-10-23)37(21-24)32(34)35-28/h7-8,13,18-20,23,25,29H,1-6,9-12,14-17,21H2,(H2,34,35)/t29-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

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

Similars

Article
PubMed
8n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of BACE1


Bioorg Med Chem Lett 20: 3158-60 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.097
BindingDB Entry DOI: 10.7270/Q2C53M1S
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50318131
PNG
((14S)-16-amino-10,14-dicyclohexyl-20-fluoro-2-oxa-...)
Show SMILES NC1=Nc2cc(F)c3Oc4cccc(CCN(C5CCCCC5)C(=O)CC[C@@H](C5CCCCC5)N1Cc2c3)c4 |r,t:1|
Show InChI InChI=1S/C32H41FN4O2/c33-27-20-28-24-19-30(27)39-26-13-7-8-22(18-26)16-17-36(25-11-5-2-6-12-25)31(38)15-14-29(23-9-3-1-4-10-23)37(21-24)32(34)35-28/h7-8,13,18-20,23,25,29H,1-6,9-12,14-17,21H2,(H2,34,35)/t29-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

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

Similars

Article
PubMed
n/an/a 30n/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of BACE1 assessed as amyloid beta (1-40) production


Bioorg Med Chem Lett 20: 3158-60 (2010)


Article DOI: 10.1016/j.bmcl.2010.03.097
BindingDB Entry DOI: 10.7270/Q2C53M1S
More data for this
Ligand-Target Pair