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PubMed code 28043778

Compile data set for download or QSAR
Found 3 hits of Enzyme Inhibition Constant Data   
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))
BDBM50209786
PNG
(CHEMBL3883958)
Show SMILES OC[C@@H]1Cc2c(CN1Cc1cn(C[C@@H]3Cc4c(CN3)[nH]c3ccccc43)nn1)[nH]c1ccccc21 |r|
Show InChI InChI=1S/C27H29N7O/c35-16-19-10-23-21-6-2-4-8-25(21)30-27(23)15-33(19)12-18-14-34(32-31-18)13-17-9-22-20-5-1-3-7-24(20)29-26(22)11-28-17/h1-8,14,17,19,28-30,35H,9-13,15-16H2/t17-,19-/m0/s1
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PC cid
PC sid
UniChem

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Article
PubMed
n/an/a 1.67E+4n/an/an/an/an/an/a



Chiang Mai University

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin) using beta-secretase substrate 4 after 30 mins by fluorescence spectrophotometric method


Bioorg Med Chem 25: 1195-1201 (2017)


Article DOI: 10.1016/j.bmc.2016.12.027
BindingDB Entry DOI: 10.7270/Q2K07675
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50209784
PNG
(CHEMBL3884069)
Show SMILES N[C@@H](Cc1c[nH]c2ccccc12)Cn1cc(nn1)-c1ccc(Cl)c(Cl)c1 |r|
Show InChI InChI=1S/C19H17Cl2N5/c20-16-6-5-12(8-17(16)21)19-11-26(25-24-19)10-14(22)7-13-9-23-18-4-2-1-3-15(13)18/h1-6,8-9,11,14,23H,7,10,22H2/t14-/m0/s1
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antibodypedia
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PC sid
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Article
PubMed
n/an/a 2.08E+4n/an/an/an/an/an/a



Chiang Mai University

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin) using beta-secretase substrate 4 after 30 mins by fluorescence spectrophotometric method


Bioorg Med Chem 25: 1195-1201 (2017)


Article DOI: 10.1016/j.bmc.2016.12.027
BindingDB Entry DOI: 10.7270/Q2K07675
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50209785
PNG
(CHEMBL3884327)
Show SMILES Oc1ccc(\C=C\C(=O)NCc2cn(C[C@@H]3Cc4c(CN3)[nH]c3ccccc43)nn2)cc1O |r|
Show InChI InChI=1S/C24H24N6O3/c31-22-7-5-15(9-23(22)32)6-8-24(33)26-11-17-14-30(29-28-17)13-16-10-19-18-3-1-2-4-20(18)27-21(19)12-25-16/h1-9,14,16,25,27,31-32H,10-13H2,(H,26,33)/b8-6+/t16-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

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

Similars

Article
PubMed
n/an/a>5.00E+4n/an/an/an/an/an/a



Chiang Mai University

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin) using beta-secretase substrate 4 after 30 mins by fluorescence spectrophotometric method


Bioorg Med Chem 25: 1195-1201 (2017)


Article DOI: 10.1016/j.bmc.2016.12.027
BindingDB Entry DOI: 10.7270/Q2K07675
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%