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BDBM50419857 CHEMBL1957480

SMILES: COCC#Cc1cccc(c1)C1(N=C(N)N2CC(F)(F)CN=C12)c1ccc(OC(F)F)cc1

InChI Key: InChIKey=DOQWIXXNZSOWDD-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 = 50419857   
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))
BDBM50419857
PNG
(CHEMBL1957480)
Show SMILES COCC#Cc1cccc(c1)C1(N=C(N)N2CC(F)(F)CN=C12)c1ccc(OC(F)F)cc1
Show InChI InChI=1S/C23H20F4N4O2/c1-32-11-3-5-15-4-2-6-17(12-15)23(16-7-9-18(10-8-16)33-20(24)25)19-29-13-22(26,27)14-31(19)21(28)30-23/h2,4,6-10,12,20H,11,13-14H2,1H3,(H2,28,30)
PDB
MMDB

KEGG

UniProtKB/SwissProt

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

Similars

PDB
Article
PubMed
n/an/a 78n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human BACE-1 using (Eu)CEVNLDAEFK(Qsy7) as substrate preincubated for 10 mins prior substrate addition measured after 15 mins by FRET-b...


Bioorg Med Chem Lett 22: 1854-9 (2012)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM50419857
PNG
(CHEMBL1957480)
Show SMILES COCC#Cc1cccc(c1)C1(N=C(N)N2CC(F)(F)CN=C12)c1ccc(OC(F)F)cc1
Show InChI InChI=1S/C23H20F4N4O2/c1-32-11-3-5-15-4-2-6-17(12-15)23(16-7-9-18(10-8-16)33-20(24)25)19-29-13-22(26,27)14-31(19)21(28)30-23/h2,4,6-10,12,20H,11,13-14H2,1H3,(H2,28,30)
PDB
MMDB

KEGG

UniProtKB/SwissProt

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

Similars

PDB
Article
PubMed
n/an/a 35n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of BACE-1-mediated sAPPbeta production in human SH-SY5Y cells after 16 hrs


Bioorg Med Chem Lett 22: 1854-9 (2012)

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