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PDB code 6FGY

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 4 hits Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Beta-secretase 1

  (395/396 > 99%)
(Homo sapiens (Human))
BDBM134293
PNG
(US8846658, 3)
Show SMILES C[C@]1(COCC(N)=N1)c1cccc(NC(=O)c2ccc(Br)cn2)c1
Show InChI InChI=1S/C17H17BrN4O2/c1-17(10-24-9-15(19)22-17)11-3-2-4-13(7-11)21-16(23)14-6-5-12(18)8-20-14/h2-8H,9-10H2,1H3,(H2,19,22)(H,21,23)/t17-/m0/s1
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Article
PubMed
n/an/a 17n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of BACE1 (unknown origin) expressed in CHO cells co-expressing human APP751 assessed as decrease in amyloid beta 40 levels after 24 hrs by...


Bioorg Med Chem Lett 28: 2195-2200 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.003
BindingDB Entry DOI: 10.7270/Q26T0Q5P
More data for this
Ligand-Target Pair
Beta-secretase 1

  (395/396 > 99%)
(Homo sapiens (Human))
BDBM134293
PNG
(US8846658, 3)
Show SMILES C[C@]1(COCC(N)=N1)c1cccc(NC(=O)c2ccc(Br)cn2)c1
Show InChI InChI=1S/C17H17BrN4O2/c1-17(10-24-9-15(19)22-17)11-3-2-4-13(7-11)21-16(23)14-6-5-12(18)8-20-14/h2-8H,9-10H2,1H3,(H2,19,22)(H,21,23)/t17-/m0/s1
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US Patent
n/an/a 70n/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 10 nM concentrations is incubated w...


US Patent US8846658 (2014)


BindingDB Entry DOI: 10.7270/Q2PN94BX
More data for this
Ligand-Target Pair
Beta-secretase 1

  (395/396 > 99%)
(Homo sapiens (Human))
BDBM134293
PNG
(US8846658, 3)
Show SMILES C[C@]1(COCC(N)=N1)c1cccc(NC(=O)c2ccc(Br)cn2)c1
Show InChI InChI=1S/C17H17BrN4O2/c1-17(10-24-9-15(19)22-17)11-3-2-4-13(7-11)21-16(23)14-6-5-12(18)8-20-14/h2-8H,9-10H2,1H3,(H2,19,22)(H,21,23)/t17-/m0/s1
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Article
PubMed
n/an/a 70n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 catalytic domain in presence of FRET substrate


Bioorg Med Chem Lett 28: 2195-2200 (2018)


Article DOI: 10.1016/j.bmcl.2018.05.003
BindingDB Entry DOI: 10.7270/Q26T0Q5P
More data for this
Ligand-Target Pair
Beta-secretase 1

  (395/396 > 99%)
(Homo sapiens (Human))
BDBM134292
PNG
(US8846658, 2)
Show SMILES CC1(COCC(N)=N1)c1cccc(NC(=O)c2ccc(Br)cn2)c1
Show InChI InChI=1S/C17H17BrN4O2/c1-17(10-24-9-15(19)22-17)11-3-2-4-13(7-11)21-16(23)14-6-5-12(18)8-20-14/h2-8H,9-10H2,1H3,(H2,19,22)(H,21,23)
PDB
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US Patent
n/an/a 140n/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 10 nM concentrations is incubated w...


US Patent US8846658 (2014)


BindingDB Entry DOI: 10.7270/Q2PN94BX
More data for this
Ligand-Target Pair

Search BindingMOAD for More Affinity Data:

* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
Identities from BLAST output