BDBM50581136 CHEMBL3701713

SMILES [H][C@@]12CN(C[C@@]1(N=C(N)SC2)c1ccns1)c1ncc(F)cn1

InChI Key InChIKey=JTNSTOMSFFQQFP-UHFFFAOYSA-N

Data  3 IC50

PDB links: 1 PDB ID matches this monomer.

  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 3 hits for monomerid = 50581136   

TargetBeta-secretase 1(Human)
Lilly Research Laboratories

Curated by ChEMBL
LigandPNGBDBM50581136(CHEMBL3701713)
Affinity DataIC50: 172nMAssay Description:Inhibition of recombinant human BACE1 using (MCA)-S-E-V-N-L-D-A-E-F-R-K(dinitrophenol)-R-R-R-R-NH2 as substrate incubated for 8 hrs by FRET assayMore data for this Ligand-Target Pair
In Depth
Date in BDB:
3/5/2023
Entry Details Article
PubMedPDB3D3D Structure (crystal)
TargetCathepsin D(Human)
Lilly Research Laboratories

Curated by ChEMBL
LigandPNGBDBM50581136(CHEMBL3701713)
Affinity DataIC50: 2.90E+4nMAssay Description:Inhibition of human Cathepsin D by FRET assayMore data for this Ligand-Target Pair
In Depth
Date in BDB:
3/5/2023
Entry Details Article
PubMed
TargetBeta-secretase 1(Mouse)
Lilly Research Laboratories

Curated by ChEMBL
LigandPNGBDBM50581136(CHEMBL3701713)
Affinity DataIC50: 2.46E+3nMAssay Description:Inhibition of BACE1 in mouse primary cortical neuron assessed as reduction in Amyloid-beta level incubated for 24 hrs by sandwich ELISA assayMore data for this Ligand-Target Pair
In Depth
Date in BDB:
3/5/2023
Entry Details Article
PubMedPDB3D3D Structure (crystal)