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PDB code 4B70

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 2 hits 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
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Beta-secretase 1

  (385/385 = 100%)
(Homo sapiens (Human))
BDBM50491243
PNG
(CHEMBL2380444)
Show SMILES CC1(OCCC(N)=N1)c1cccc(c1)-c1cccc(Cl)c1
Show InChI InChI=1S/C17H17ClN2O/c1-17(20-16(19)8-9-21-17)14-6-2-4-12(10-14)13-5-3-7-15(18)11-13/h2-7,10-11H,8-9H2,1H3,(H2,19,20)
PDB
MMDB

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UniProtKB/SwissProt
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antibodypedia
GoogleScholar
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/an/a 790n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of BACE1-mediated soluble APPbeta release in human SH-SY5Y cells after 16 hrs


J Med Chem 56: 4181-205 (2013)


Article DOI: 10.1021/jm3011349
BindingDB Entry DOI: 10.7270/Q2MS3WP0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1

  (385/385 = 100%)
(Homo sapiens (Human))
BDBM50491243
PNG
(CHEMBL2380444)
Show SMILES CC1(OCCC(N)=N1)c1cccc(c1)-c1cccc(Cl)c1
Show InChI InChI=1S/C17H17ClN2O/c1-17(20-16(19)8-9-21-17)14-6-2-4-12(10-14)13-5-3-7-15(18)11-13/h2-7,10-11H,8-9H2,1H3,(H2,19,20)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

antibodypedia
GoogleScholar
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/an/a 6.30E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 (1-460) using CEVNLDAEFK as substrate preincubated for 10 mins prior to substrate addition measured after 15 mins by TR-FRE...


J Med Chem 56: 4181-205 (2013)


Article DOI: 10.1021/jm3011349
BindingDB Entry DOI: 10.7270/Q2MS3WP0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)

Search BindingMOAD for More Affinity Data:

* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
Identities from BLAST output