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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 453.8
BDBM186077

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 3 hits in this display   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Amyloid-beta precursor protein


(Homo sapiens (Human))
BDBM186077
PNG
(US9163011, 32)
Show SMILES C[C@@]1(N=C(N)OCC1(F)F)c1nc(NC(=O)c2ncc(cc2Cl)C#CCO)ccc1F |r,t:2|
Show InChI InChI=1S/C19H15ClF3N5O3/c1-18(19(22,23)9-31-17(24)28-18)15-12(21)4-5-13(26-15)27-16(30)14-11(20)7-10(8-25-14)3-2-6-29/h4-5,7-8,29H,6,9H2,1H3,(H2,24,28)(H,26,27,30)/t18-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a 19n/an/an/an/an/an/a



NOVARTIS AG

US Patent


Assay Description
Chinese hamster ovary cells are transfected with the human gene for amyloid precursor protein. The cells are plated at a density of 8000 cells/well i...


US Patent US9163011 (2015)


BindingDB Entry DOI: 10.7270/Q2Z60MV1
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM186077
PNG
(US9163011, 32)
Show SMILES C[C@@]1(N=C(N)OCC1(F)F)c1nc(NC(=O)c2ncc(cc2Cl)C#CCO)ccc1F |r,t:2|
Show InChI InChI=1S/C19H15ClF3N5O3/c1-18(19(22,23)9-31-17(24)28-18)15-12(21)4-5-13(26-15)27-16(30)14-11(20)7-10(8-25-14)3-2-6-29/h4-5,7-8,29H,6,9H2,1H3,(H2,24,28)(H,26,27,30)/t18-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a 60n/an/an/an/a4.525



NOVARTIS AG

US Patent


Assay Description
Recombinant BACE-1 (extracellular domain, expressed in baculovirus and purified using standard methods) at 0.1 to 1 nM concentrations is incubated wi...


US Patent US9163011 (2015)


BindingDB Entry DOI: 10.7270/Q2Z60MV1
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM186077
PNG
(US9163011, 32)
Show SMILES C[C@@]1(N=C(N)OCC1(F)F)c1nc(NC(=O)c2ncc(cc2Cl)C#CCO)ccc1F |r,t:2|
Show InChI InChI=1S/C19H15ClF3N5O3/c1-18(19(22,23)9-31-17(24)28-18)15-12(21)4-5-13(26-15)27-16(30)14-11(20)7-10(8-25-14)3-2-6-29/h4-5,7-8,29H,6,9H2,1H3,(H2,24,28)(H,26,27,30)/t18-/m1/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a 930n/an/an/an/a4.525



NOVARTIS AG

US Patent


Assay Description
Recombinant BACE-2 (extracellular domain, expressed in baculovirus and purified using standard methods) at 0.1 to 1 nM concentrations is incubated wi...


US Patent US9163011 (2015)


BindingDB Entry DOI: 10.7270/Q2Z60MV1
More data for this
Ligand-Target Pair