BindingDB logo
myBDB logout

BDBM50397271 CHEMBL2169933

SMILES: COc1cccc(c1)-c1cccc(c1)[C@@H]1C[C@@H]1c1cc(=O)n(C)c(N)n1

InChI Key: InChIKey=QECXNBWGUGUPSI-ROUUACIJSA-N

Data: 1 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 1 hit for monomerid = 50397271   
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))
BDBM50397271
PNG
(CHEMBL2169933)
Show SMILES COc1cccc(c1)-c1cccc(c1)[C@@H]1C[C@@H]1c1cc(=O)n(C)c(N)n1
Show InChI InChI=1S/C21H21N3O2/c1-24-20(25)12-19(23-21(24)22)18-11-17(18)15-7-3-5-13(9-15)14-6-4-8-16(10-14)26-2/h3-10,12,17-18H,11H2,1-2H3,(H2,22,23)/t17-,18-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

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

Similars

PDB
Article
PubMed
n/an/a 4.60E+3n/an/an/an/an/an/a



Shionogi& Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 (43-454 amino acids) expressed in Escherichia coli BL21 using SEVNLDAEFRHDSGYEK-biotinafter 3 hrs by ELISA


J Med Chem 55: 8838-58 (2012)

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