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BDBM16746 2,2,2-trifluoroacetic acid; N-[5-bromo-2-(piperazin-1-yl)phenyl]-8-methoxy-2-oxo-2H-chromene-3-carboxamide::CHEMBL1165583::CHEMBL206557::Coumarin Compound, 10d

SMILES: COc1cccc2cc(C(=O)Nc3cc(Br)ccc3N3CCNCC3)c(=O)oc12

InChI Key: InChIKey=VFYUOROBPBKAFN-UHFFFAOYSA-N

Data: 3 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 16746   
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))
BDBM16746
PNG
(2,2,2-trifluoroacetic acid; N-[5-bromo-2-(piperazi...)
Show SMILES COc1cccc2cc(C(=O)Nc3cc(Br)ccc3N3CCNCC3)c(=O)oc12
Show InChI InChI=1S/C21H20BrN3O4/c1-28-18-4-2-3-13-11-15(21(27)29-19(13)18)20(26)24-16-12-14(22)5-6-17(16)25-9-7-23-8-10-25/h2-6,11-12,23H,7-10H2,1H3,(H,24,26)
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Article
PubMed
n/an/a 5.00E+3n/an/an/an/an/an/a



Universite de la Mediterranee



Assay Description
These experiments have been preformed using BACE-1 FRET assay kit (PanVera Corporation, Madison, WI), using a multiwell spectrofluorometer instrument...


J Med Chem 49: 4275-85 (2006)


Article DOI: 10.1021/jm0602864
BindingDB Entry DOI: 10.7270/Q2QN651G
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16746
PNG
(2,2,2-trifluoroacetic acid; N-[5-bromo-2-(piperazi...)
Show SMILES COc1cccc2cc(C(=O)Nc3cc(Br)ccc3N3CCNCC3)c(=O)oc12
Show InChI InChI=1S/C21H20BrN3O4/c1-28-18-4-2-3-13-11-15(21(27)29-19(13)18)20(26)24-16-12-14(22)5-6-17(16)25-9-7-23-8-10-25/h2-6,11-12,23H,7-10H2,1H3,(H,24,26)
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PubMed
n/an/a 5.00E+3n/an/an/an/an/an/a



Applied Science University

Curated by ChEMBL


Assay Description
Inhibition of BACE1 after 2 hrs by FRET assay


Bioorg Med Chem 18: 3088-115 (2010)


Article DOI: 10.1016/j.bmc.2010.03.043
BindingDB Entry DOI: 10.7270/Q2ZG6SFR
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16746
PNG
(2,2,2-trifluoroacetic acid; N-[5-bromo-2-(piperazi...)
Show SMILES COc1cccc2cc(C(=O)Nc3cc(Br)ccc3N3CCNCC3)c(=O)oc12
Show InChI InChI=1S/C21H20BrN3O4/c1-28-18-4-2-3-13-11-15(21(27)29-19(13)18)20(26)24-16-12-14(22)5-6-17(16)25-9-7-23-8-10-25/h2-6,11-12,23H,7-10H2,1H3,(H,24,26)
PDB
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Article
PubMed
n/an/a 5.00E+3n/an/an/an/an/an/a



University of the Mediterranean

Curated by ChEMBL


Assay Description
Inhibition of BACE1 activity by FRET assay


Bioorg Med Chem Lett 16: 1995-9 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.064
BindingDB Entry DOI: 10.7270/Q29W0F2N
More data for this
Ligand-Target Pair