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BDBM50432600 CHEMBL2347369

SMILES: COc1ccc(cc1)C1(C)CCSC(N)=N1

InChI Key: InChIKey=VKHSIJFRPDEMHV-UHFFFAOYSA-N

Data: 1 IC50

PDB links: 1 PDB ID matches this monomer.

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   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50432600   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Beta-secretase 1


(Homo sapiens (Human))
BDBM50432600
PNG
(CHEMBL2347369)
Show SMILES COc1ccc(cc1)C1(C)CCSC(N)=N1
Show InChI InChI=1S/C12H16N2OS/c1-12(7-8-16-11(13)14-12)9-3-5-10(15-2)6-4-9/h3-6H,7-8H2,1-2H3,(H2,13,14)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
n/an/a 4.12E+4n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 using MR121-labeled substrate incubated for 4 mins prior to substrate addition measured after 2 mins by spectrophotometric ...


J Med Chem 56: 3980-95 (2013)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)