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BDBM50012649 CHEMBL3261063

SMILES: CC1(COCC(N)=N1)c1cccc(NC(=O)c2ccc(Cl)cn2)c1

InChI Key: InChIKey=ZZUPAAPYPBQGKS-UHFFFAOYSA-N

Data: 2 IC50

PDB links: 1 PDB ID matches this monomer.

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50012649   
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))
BDBM50012649
PNG
(CHEMBL3261063)
Show SMILES CC1(COCC(N)=N1)c1cccc(NC(=O)c2ccc(Cl)cn2)c1
Show InChI InChI=1S/C17H17ClN4O2/c1-17(10-24-9-15(19)22-17)11-3-2-4-13(7-11)21-16(23)14-6-5-12(18)8-20-14/h2-8H,9-10H2,1H3,(H2,19,22)(H,21,23)
PDB
MMDB

KEGG

UniProtKB/SwissProt

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

Similars

Article
PubMed
n/an/a 240n/an/an/an/an/an/a



Janssen Research and Development

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BACE1 extracellular domain expressed in baculovirus using fluorescence-quenched peptide substrate derived from APP se...


Bioorg Med Chem Lett 24: 2033-45 (2014)

More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50012649
PNG
(CHEMBL3261063)
Show SMILES CC1(COCC(N)=N1)c1cccc(NC(=O)c2ccc(Cl)cn2)c1
Show InChI InChI=1S/C17H17ClN4O2/c1-17(10-24-9-15(19)22-17)11-3-2-4-13(7-11)21-16(23)14-6-5-12(18)8-20-14/h2-8H,9-10H2,1H3,(H2,19,22)(H,21,23)
PDB
MMDB

KEGG

UniProtKB/SwissProt

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

Similars

US Patent
n/an/a 240n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
Recombinant BACE-1 (extracellular domain, expressed in baculovirus and purified using standard methods) at 0.1 to 10 nM concentrations is incubated w...


Citation and Details
More data for this
Ligand-Target Pair