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BDBM50315004 4-(4-(1-((6-aminopyridin-2-yl)methyl)-5-(2-chlorophenyl)-1H-pyrrol-2-yl)phenoxy)butanenitrile::4-(4-{1-[(6-aminopyridin-2-yl)methyl]-5-(2-chlorophenyl)-1H-pyrrol-2-yl}phenoxy)butanenitrile::CHEMBL1089137

SMILES: Nc1cccc(Cn2c(ccc2-c2ccccc2Cl)-c2ccc(OCCCC#N)cc2)n1

InChI Key: InChIKey=CERJQPWNRISSQS-UHFFFAOYSA-N

Data: 2 IC50  1 EC50

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 = 50315004   
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))
BDBM50315004
PNG
(4-(4-(1-((6-aminopyridin-2-yl)methyl)-5-(2-chlorop...)
Show SMILES Nc1cccc(Cn2c(ccc2-c2ccccc2Cl)-c2ccc(OCCCC#N)cc2)n1
Show InChI InChI=1S/C26H23ClN4O/c27-23-8-2-1-7-22(23)25-15-14-24(31(25)18-20-6-5-9-26(29)30-20)19-10-12-21(13-11-19)32-17-4-3-16-28/h1-2,5-15H,3-4,17-18H2,(H2,29,30)
PDB
MMDB

KEGG

UniProtKB/SwissProt

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

Similars

PDB
Article
PubMed
n/an/a 420n/an/an/an/an/an/a



Princ

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 expressed CHO cells by FRET assay


Bioorg Med Chem Lett 20: 2068-73 (2010)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 2 (BACE2)


(Homo sapiens (Human))
BDBM50315004
PNG
(4-(4-(1-((6-aminopyridin-2-yl)methyl)-5-(2-chlorop...)
Show SMILES Nc1cccc(Cn2c(ccc2-c2ccccc2Cl)-c2ccc(OCCCC#N)cc2)n1
Show InChI InChI=1S/C26H23ClN4O/c27-23-8-2-1-7-22(23)25-15-14-24(31(25)18-20-6-5-9-26(29)30-20)19-10-12-21(13-11-19)32-17-4-3-16-28/h1-2,5-15H,3-4,17-18H2,(H2,29,30)
UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
n/an/a 7.10E+3n/an/an/an/an/an/a



Princ

Curated by ChEMBL


Assay Description
Inhibition of BACE2 by FRET assay


Bioorg Med Chem Lett 20: 2068-73 (2010)

More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (human))
BDBM50315004
PNG
(4-(4-(1-((6-aminopyridin-2-yl)methyl)-5-(2-chlorop...)
Show SMILES Nc1cccc(Cn2c(ccc2-c2ccccc2Cl)-c2ccc(OCCCC#N)cc2)n1
Show InChI InChI=1S/C26H23ClN4O/c27-23-8-2-1-7-22(23)25-15-14-24(31(25)18-20-6-5-9-26(29)30-20)19-10-12-21(13-11-19)32-17-4-3-16-28/h1-2,5-15H,3-4,17-18H2,(H2,29,30)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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

Similars

Article
PubMed
n/an/an/an/a 5.20E+3n/an/an/an/a



Princ

Curated by ChEMBL


Assay Description
Inhibition of human recombinant APP in CHO cells assessed as decrease in beta amyloid protein level by ELISA


Bioorg Med Chem Lett 20: 2068-73 (2010)

More data for this
Ligand-Target Pair