BDBM50398689 CHEMBL2178713

SMILES CN1C(=O)[C@@H]2CN(c3ncccc3C#N)C[C@]2(c2cc(-c3cccc(C#N)c3)cs2)N=C1N

InChI Key InChIKey=LWVMTILRDSZVMA-UHFFFAOYSA-N

Data  2 KI  2 IC50

  Tab Delimited (TSV)   2D SDfile   Computed 3D by Vconf -m prep SDfile
Find this compound or compounds like it in BindingDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 50398689   

TargetBeta-secretase 1(Human)
Merck Research Laboratories

Curated by ChEMBL
LigandChemical structure of BindingDB Monomer ID 50398689BDBM50398689(CHEMBL2178713)
Affinity DataKi:  6nMAssay Description:Inhibition of recombinant human BACE1 preincubated for 30 mins followed QSY7EISEVNLDAEFC-Eu-amide substrate addition measured after 90 mins by FRET a...More data for this Ligand-Target Pair
In Depth
Date in BDB:
8/15/2017
Entry Details Article
PubMed
TargetBeta-secretase 1(Human)
Merck Research Laboratories

Curated by ChEMBL
LigandChemical structure of BindingDB Monomer ID 50398689BDBM50398689(CHEMBL2178713)
Affinity DataKi:  6nMAssay Description:Inhibition of BACE1More data for this Ligand-Target Pair
In Depth
Date in BDB:
5/17/2013
Entry Details Article
PubMed
TargetBeta-secretase 1(Human)
Merck Research Laboratories

Curated by ChEMBL
LigandChemical structure of BindingDB Monomer ID 50398689BDBM50398689(CHEMBL2178713)
Affinity DataIC50: 48nMAssay Description:Inhibition of BACE1 in HEK293 cellsMore data for this Ligand-Target Pair
In Depth
Date in BDB:
5/17/2013
Entry Details Article
PubMed
TargetCytochrome P450 3A4(Human)
Merck Research Laboratories

Curated by ChEMBL
LigandChemical structure of BindingDB Monomer ID 50398689BDBM50398689(CHEMBL2178713)
Affinity DataIC50: 3.00E+4nMAssay Description:Inhibition of CYP3A4 in human liver microsomes using testosterone and midazolam as substrate preincubated for 30 mins followed substrate addition by ...More data for this Ligand-Target Pair
In Depth
Date in BDB:
8/15/2017
Entry Details Article
PubMed