BDBM50081644 CHEMBL3422239

SMILES c1cc(c(cc1F)F)[C@]23CO[C@H](C[C@H]2CSC(=N3)N)c4c[nH]nc4

InChI Key InChIKey=KLYAOLDBWRAAEM-UHFFFAOYSA-N

Data  2 IC50

PDB links: 1 PDB ID matches this monomer.

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50081644   

TargetBeta-secretase 1(Human)
The Scripps Research Institute

Curated by ChEMBL

LigandBDBM50081644(CHEMBL3422239)Copy SMILESCopy InChI

Affinity DataIC50: 599nMAssay Description:Inhibition of BACE1 in human H4 cells overexpressing wild type human APP695 assessed as colorimetric reaction by Whole cell assayMore data for this Ligand-Target Pair

Target InfoPDBKEGG
UniProtKB/SwissProt
GoogleScholar

Ligand InfoCHEMBLPC cidPC sidPDBSimilars

In Depth
Date in BDB:
4/30/2016
Entry Details Article
Copy Entry DOIPubMed
Copy Rxn URL

TargetCytochrome P450 2D6(Human)
The Scripps Research Institute

Curated by ChEMBL

LigandBDBM50081644(CHEMBL3422239)Copy SMILESCopy InChI

Affinity DataIC50: 370nMAssay Description:Inhibition of CYP2D6 in human liver microsomesMore data for this Ligand-Target Pair

Target InfoPDB
UniProtKB/SwissProtUniProtKB/TrEMBL
GoogleScholar

Ligand InfoCHEMBLPC cidPC sidPDBSimilars

In Depth
Date in BDB:
4/30/2016
Entry Details Article
Copy Entry DOIPubMedPDB3D Structure (crystal)
Copy Rxn URL