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BDBM50398308 CHEMBL2177331

SMILES: COc1ccc2Oc3ccc(cc3C3(COC(N)=N3)c2c1)-c1cc(Cl)ccc1F

InChI Key: InChIKey=WIRKEQRUHLXVOQ-UHFFFAOYSA-N

Data: 3 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 3 hits for monomerid = 50398308   
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))
BDBM50398308
PNG
(CHEMBL2177331)
Show SMILES COc1ccc2Oc3ccc(cc3C3(COC(N)=N3)c2c1)-c1cc(Cl)ccc1F
Show InChI InChI=1S/C22H16ClFN2O3/c1-27-14-4-7-20-17(10-14)22(11-28-21(25)26-22)16-8-12(2-6-19(16)29-20)15-9-13(23)3-5-18(15)24/h2-10H,11H2,1H3,(H2,25,26)
PDB
MMDB

KEGG

UniProtKB/SwissProt

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

Similars

PDB
Article
PubMed
n/an/a 280n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 using Glu-Ile-Asp-Leu-Met-Val-Leu-Asp as substrate incubated for 60 mins prior to substrate addition measured a...


J Med Chem 55: 9156-69 (2012)

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


(Homo sapiens (human))
BDBM50398308
PNG
(CHEMBL2177331)
Show SMILES COc1ccc2Oc3ccc(cc3C3(COC(N)=N3)c2c1)-c1cc(Cl)ccc1F
Show InChI InChI=1S/C22H16ClFN2O3/c1-27-14-4-7-20-17(10-14)22(11-28-21(25)26-22)16-8-12(2-6-19(16)29-20)15-9-13(23)3-5-18(15)24/h2-10H,11H2,1H3,(H2,25,26)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

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

Similars

Article
PubMed
n/an/a 3.70E+3n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of cathepsin D


J Med Chem 55: 9156-69 (2012)

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


(Homo sapiens (Human))
BDBM50398308
PNG
(CHEMBL2177331)
Show SMILES COc1ccc2Oc3ccc(cc3C3(COC(N)=N3)c2c1)-c1cc(Cl)ccc1F
Show InChI InChI=1S/C22H16ClFN2O3/c1-27-14-4-7-20-17(10-14)22(11-28-21(25)26-22)16-8-12(2-6-19(16)29-20)15-9-13(23)3-5-18(15)24/h2-10H,11H2,1H3,(H2,25,26)
PDB
MMDB

KEGG

UniProtKB/SwissProt

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

Similars

PDB
Article
PubMed
n/an/a 4.29E+3n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human HEK293 cells expressing APP Swedish mutant assessed as reduction in amyloid beta 40 production after overnight incubatio...


J Med Chem 55: 9156-69 (2012)

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