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PDB code 5HE5

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/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Beta-secretase 1

  (414/414 = 100%)
(Homo sapiens (Human))
BDBM50164504
PNG
(CHEMBL3799879)
Show SMILES CNc1nc(nc(C)c1F)N1C[C@H]2C(=O)N(C)C(=N)N[C@]2(C1)c1ccc(s1)C#N
Show InChI InChI=1S/C18H19FN8OS/c1-9-13(19)14(22-2)24-17(23-9)27-7-11-15(28)26(3)16(21)25-18(11,8-27)12-5-4-10(6-20)29-12/h4-5,11H,7-8H2,1-3H3,(H2,21,25)(H,22,23,24)/t11-,18-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
336n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BACE1 preincubated for 30 mins followed QSY7EISEVNLDAEFC-Eu-amide substrate addition measured after 90 mins by FRET a...


J Med Chem 59: 3231-48 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01995
BindingDB Entry DOI: 10.7270/Q2CR5W8V
More data for this
Ligand-Target Pair
Beta-secretase 1

  (414/414 = 100%)
(Homo sapiens (Human))
BDBM50164504
PNG
(CHEMBL3799879)
Show SMILES CNc1nc(nc(C)c1F)N1C[C@H]2C(=O)N(C)C(=N)N[C@]2(C1)c1ccc(s1)C#N
Show InChI InChI=1S/C18H19FN8OS/c1-9-13(19)14(22-2)24-17(23-9)27-7-11-15(28)26(3)16(21)25-18(11,8-27)12-5-4-10(6-20)29-12/h4-5,11H,7-8H2,1-3H3,(H2,21,25)(H,22,23,24)/t11-,18-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
n/an/a 157n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human HEK293 cells transfected with human APP Swe/Lon mutations assessed as amyloid beta 40 level after 4 hrs by electrochemil...


J Med Chem 59: 3231-48 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01995
BindingDB Entry DOI: 10.7270/Q2CR5W8V
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