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PDB code 4R8Y

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 1 hit 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))
BDBM50036581
PNG
(CHEMBL3354247)
Show SMILES CN1C(=N)N[C@](CCC2CCCCC2)(C[C@H]2CCN(C2)C(=O)CC2CCCC2)C1=O
Show InChI InChI=1S/C24H40N4O2/c1-27-22(30)24(26-23(27)25,13-11-18-7-3-2-4-8-18)16-20-12-14-28(17-20)21(29)15-19-9-5-6-10-19/h18-20H,2-17H2,1H3,(H2,25,26)/t20-,24-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
640n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of purified human BACE1 by FRET assay


Bioorg Med Chem Lett 24: 5455-9 (2015)


Article DOI: 10.1016/j.bmcl.2014.10.006
BindingDB Entry DOI: 10.7270/Q2RJ4M38
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