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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 = 'BDBM50129282'   
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))
BDBM50129282
PNG
(CHEMBL3627963)
Show SMILES CC(=O)Nc1c(Cl)cc(CN\C(N)=N\C(=O)N[C@H]2CCc3ccccc23)cc1Cl |r|
Show InChI InChI=1/C20H21Cl2N5O2/c1-11(28)25-18-15(21)8-12(9-16(18)22)10-24-19(23)27-20(29)26-17-7-6-13-4-2-3-5-14(13)17/h2-5,8-9,17H,6-7,10H2,1H3,(H,25,28)(H4,23,24,26,27,29)/t17-/s2
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
1.00E+4n/an/an/an/an/an/a5.0n/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of [3H]BMS-599240 from BACE1 (unknown origin) expressed in HEK293 cells at pH 5 after 1.5 hrs by Microbeta liquid scintillation counting...


Bioorg Med Chem Lett 25: 5040-7 (2015)


BindingDB Entry DOI: 10.7270/Q2CZ390J
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50129282
PNG
(CHEMBL3627963)
Show SMILES CC(=O)Nc1c(Cl)cc(CN\C(N)=N\C(=O)N[C@H]2CCc3ccccc23)cc1Cl |r|
Show InChI InChI=1/C20H21Cl2N5O2/c1-11(28)25-18-15(21)8-12(9-16(18)22)10-24-19(23)27-20(29)26-17-7-6-13-4-2-3-5-14(13)17/h2-5,8-9,17H,6-7,10H2,1H3,(H,25,28)(H4,23,24,26,27,29)/t17-/s2
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
1.40E+4n/an/an/an/an/an/a6.4n/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of [3H]BMS-599240 from BACE1 (unknown origin) expressed in HEK293 cells at pH 6.4 after 1.5 hrs by Microbeta liquid scintillation counti...


Bioorg Med Chem Lett 25: 5040-7 (2015)


BindingDB Entry DOI: 10.7270/Q2CZ390J
More data for this
Ligand-Target Pair