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PDB code 5HDU

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))
BDBM50164512
PNG
(CHEMBL3800286)
Show SMILES COc1nc(ncc1F)N1C[C@H]2C(=O)N(C)C(=N)N[C@]2(C1)c1cc(cs1)-c1cccc(c1)C#N
Show InChI InChI=1S/C23H20FN7O2S/c1-30-20(32)16-10-31(22-27-9-17(24)19(28-22)33-2)12-23(16,29-21(30)26)18-7-15(11-34-18)14-5-3-4-13(6-14)8-25/h3-7,9,11,16H,10,12H2,1-2H3,(H2,26,29)/t16-,23-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
1.40n/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))
BDBM50164512
PNG
(CHEMBL3800286)
Show SMILES COc1nc(ncc1F)N1C[C@H]2C(=O)N(C)C(=N)N[C@]2(C1)c1cc(cs1)-c1cccc(c1)C#N
Show InChI InChI=1S/C23H20FN7O2S/c1-30-20(32)16-10-31(22-27-9-17(24)19(28-22)33-2)12-23(16,29-21(30)26)18-7-15(11-34-18)14-5-3-4-13(6-14)8-25/h3-7,9,11,16H,10,12H2,1-2H3,(H2,26,29)/t16-,23-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
n/an/a 18n/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