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PDB code 5V0N

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

  (441/441 = 100%)
(Homo sapiens (Human))
BDBM50240557
PNG
(CHEMBL4065655)
Show SMILES CCc1cn2CC(C)(C)S(=O)(=O)N(C)c3cc(cc1c23)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@@H]1NCCN(Cc2ccccc2)C1=O
Show InChI InChI=1S/C36H43N5O5S/c1-5-26-22-41-23-36(2,3)47(45,46)39(4)30-20-27(19-28(26)32(30)41)34(43)38-29(18-24-12-8-6-9-13-24)33(42)31-35(44)40(17-16-37-31)21-25-14-10-7-11-15-25/h6-15,19-20,22,29,31,33,37,42H,5,16-18,21,23H2,1-4H3,(H,38,43)/t29-,31-,33-/m0/s1
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Article
PubMed
67n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BACE1 (Ala8P to Ala326 residues) expressed in Escherichia coli BL21(DE3) using Arg-Glu(EDANS)-Glu-Val-Asn-Leu-Asp-Ala...


Bioorg Med Chem Lett 27: 2432-2438 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.011
BindingDB Entry DOI: 10.7270/Q2R213JX
More data for this
Ligand-Target Pair
Beta-secretase 1

  (441/441 = 100%)
(Homo sapiens (Human))
BDBM50240557
PNG
(CHEMBL4065655)
Show SMILES CCc1cn2CC(C)(C)S(=O)(=O)N(C)c3cc(cc1c23)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@@H]1NCCN(Cc2ccccc2)C1=O
Show InChI InChI=1S/C36H43N5O5S/c1-5-26-22-41-23-36(2,3)47(45,46)39(4)30-20-27(19-28(26)32(30)41)34(43)38-29(18-24-12-8-6-9-13-24)33(42)31-35(44)40(17-16-37-31)21-25-14-10-7-11-15-25/h6-15,19-20,22,29,31,33,37,42H,5,16-18,21,23H2,1-4H3,(H,38,43)/t29-,31-,33-/m0/s1
PDB
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Article
PubMed
n/an/an/an/a 19n/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin) by cell based assay


Bioorg Med Chem Lett 27: 2432-2438 (2017)


Article DOI: 10.1016/j.bmcl.2017.04.011
BindingDB Entry DOI: 10.7270/Q2R213JX
More data for this
Ligand-Target Pair

Search BindingMOAD for More Affinity Data:

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