BindingDB logo
myBDB logout

BDBM50303751 2-amino-4-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-1-methyl-4-(3-(pyridin-3-yl)phenyl)-1H-imidazol-5(4H)-one::CHEMBL584917

SMILES: CN1C(N)=NC(C1=O)(c1cccc(c1)-c1cccnc1)c1ccc2OCCOc2c1

InChI Key: InChIKey=ZREWWVASMZJDGY-UHFFFAOYSA-N

Data: 4 IC50  1 EC50

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 5 hits for monomerid = 50303751   
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))
BDBM50303751
PNG
(2-amino-4-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-1-...)
Show SMILES CN1C(N)=NC(C1=O)(c1cccc(c1)-c1cccnc1)c1ccc2OCCOc2c1
Show InChI InChI=1S/C23H20N4O3/c1-27-21(28)23(26-22(27)24,18-7-8-19-20(13-18)30-11-10-29-19)17-6-2-4-15(12-17)16-5-3-9-25-14-16/h2-9,12-14H,10-11H2,1H3,(H2,24,26)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 860n/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of BACE1 expressed in CHOK1 cells coexpressing human recombinant wild type APP assessed as blockade of amyloid beta production by ELISA


J Med Chem 53: 1146-58 (2010)


Article DOI: 10.1021/jm901414e
BindingDB Entry DOI: 10.7270/Q2SX6DBS
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50303751
PNG
(2-amino-4-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-1-...)
Show SMILES CN1C(N)=NC(C1=O)(c1cccc(c1)-c1cccnc1)c1ccc2OCCOc2c1
Show InChI InChI=1S/C23H20N4O3/c1-27-21(28)23(26-22(27)24,18-7-8-19-20(13-18)30-11-10-29-19)17-6-2-4-15(12-17)16-5-3-9-25-14-16/h2-9,12-14H,10-11H2,1H3,(H2,24,26)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 90n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 by FRET based peptide cleavage assay


J Med Chem 53: 1146-58 (2010)


Article DOI: 10.1021/jm901414e
BindingDB Entry DOI: 10.7270/Q2SX6DBS
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM50303751
PNG
(2-amino-4-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-1-...)
Show SMILES CN1C(N)=NC(C1=O)(c1cccc(c1)-c1cccnc1)c1ccc2OCCOc2c1
Show InChI InChI=1S/C23H20N4O3/c1-27-21(28)23(26-22(27)24,18-7-8-19-20(13-18)30-11-10-29-19)17-6-2-4-15(12-17)16-5-3-9-25-14-16/h2-9,12-14H,10-11H2,1H3,(H2,24,26)
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 500n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of human BACE2 by FRET based peptide cleavage assay


J Med Chem 53: 1146-58 (2010)


Article DOI: 10.1021/jm901414e
BindingDB Entry DOI: 10.7270/Q2SX6DBS
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50303751
PNG
(2-amino-4-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-1-...)
Show SMILES CN1C(N)=NC(C1=O)(c1cccc(c1)-c1cccnc1)c1ccc2OCCOc2c1
Show InChI InChI=1S/C23H20N4O3/c1-27-21(28)23(26-22(27)24,18-7-8-19-20(13-18)30-11-10-29-19)17-6-2-4-15(12-17)16-5-3-9-25-14-16/h2-9,12-14H,10-11H2,1H3,(H2,24,26)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.09E+4n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin D by FRET based peptide cleavage assay


J Med Chem 53: 1146-58 (2010)


Article DOI: 10.1021/jm901414e
BindingDB Entry DOI: 10.7270/Q2SX6DBS
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50303751
PNG
(2-amino-4-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-1-...)
Show SMILES CN1C(N)=NC(C1=O)(c1cccc(c1)-c1cccnc1)c1ccc2OCCOc2c1
Show InChI InChI=1S/C23H20N4O3/c1-27-21(28)23(26-22(27)24,18-7-8-19-20(13-18)30-11-10-29-19)17-6-2-4-15(12-17)16-5-3-9-25-14-16/h2-9,12-14H,10-11H2,1H3,(H2,24,26)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 90n/an/an/an/an/an/a



Sichuan University

Curated by ChEMBL


Assay Description
Inhibition of human BACE1


Eur J Med Chem 46: 58-64 (2010)


Article DOI: 10.1016/j.ejmech.2010.10.014
BindingDB Entry DOI: 10.7270/Q2P55PRK
More data for this
Ligand-Target Pair