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BDBM116257 US10035794, Example 34::US10683287, Example 34::US8637508, 34

SMILES: C[C@]1(CO[C@](C)(C(N)=N1)C(F)(F)F)c1nc(NC(=O)c2ncc(cc2Cl)C(F)(F)F)ccc1F

InChI Key: InChIKey=PSBBWFNMHDUTRH-DLBZAZTESA-N

Data: 10 IC50

PDB links: 1 PDB ID matches this monomer.

Find this compound or compounds like it in BindingDB:
Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 10 hits for monomerid = 116257   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Beta-secretase 1


(Homo sapiens (Human))
BDBM116257
PNG
(US10035794, Example 34 | US10683287, Example 34 | ...)
Show SMILES C[C@]1(CO[C@](C)(C(N)=N1)C(F)(F)F)c1nc(NC(=O)c2ncc(cc2Cl)C(F)(F)F)ccc1F
Show InChI InChI=1S/C19H15ClF7N5O2/c1-16(7-34-17(2,15(28)32-16)19(25,26)27)13-10(21)3-4-11(30-13)31-14(33)12-9(20)5-8(6-29-12)18(22,23)24/h3-6H,7H2,1-2H3,(H2,28,32)(H,30,31,33)/t16-,17+/m0/s1
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n/an/a 7n/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 US8637508 (2014)


BindingDB Entry DOI: 10.7270/Q2JD4VFD
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM116257
PNG
(US10035794, Example 34 | US10683287, Example 34 | ...)
Show SMILES C[C@]1(CO[C@](C)(C(N)=N1)C(F)(F)F)c1nc(NC(=O)c2ncc(cc2Cl)C(F)(F)F)ccc1F
Show InChI InChI=1S/C19H15ClF7N5O2/c1-16(7-34-17(2,15(28)32-16)19(25,26)27)13-10(21)3-4-11(30-13)31-14(33)12-9(20)5-8(6-29-12)18(22,23)24/h3-6H,7H2,1-2H3,(H2,28,32)(H,30,31,33)/t16-,17+/m0/s1
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US Patent
n/an/a 30n/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 10 nM concentrations is incubated w...


US Patent US8637508 (2014)


BindingDB Entry DOI: 10.7270/Q2JD4VFD
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM116257
PNG
(US10035794, Example 34 | US10683287, Example 34 | ...)
Show SMILES C[C@]1(CO[C@](C)(C(N)=N1)C(F)(F)F)c1nc(NC(=O)c2ncc(cc2Cl)C(F)(F)F)ccc1F
Show InChI InChI=1S/C19H15ClF7N5O2/c1-16(7-34-17(2,15(28)32-16)19(25,26)27)13-10(21)3-4-11(30-13)31-14(33)12-9(20)5-8(6-29-12)18(22,23)24/h3-6H,7H2,1-2H3,(H2,28,32)(H,30,31,33)/t16-,17+/m0/s1
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US Patent
n/an/a 7n/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 US10035794 (2018)


BindingDB Entry DOI: 10.7270/Q2RB76M3
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM116257
PNG
(US10035794, Example 34 | US10683287, Example 34 | ...)
Show SMILES C[C@]1(CO[C@](C)(C(N)=N1)C(F)(F)F)c1nc(NC(=O)c2ncc(cc2Cl)C(F)(F)F)ccc1F
Show InChI InChI=1S/C19H15ClF7N5O2/c1-16(7-34-17(2,15(28)32-16)19(25,26)27)13-10(21)3-4-11(30-13)31-14(33)12-9(20)5-8(6-29-12)18(22,23)24/h3-6H,7H2,1-2H3,(H2,28,32)(H,30,31,33)/t16-,17+/m0/s1
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US Patent
n/an/a 30n/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 10 nM concentrations is incubated w...


US Patent US10035794 (2018)


BindingDB Entry DOI: 10.7270/Q2RB76M3
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM116257
PNG
(US10035794, Example 34 | US10683287, Example 34 | ...)
Show SMILES C[C@]1(CO[C@](C)(C(N)=N1)C(F)(F)F)c1nc(NC(=O)c2ncc(cc2Cl)C(F)(F)F)ccc1F
Show InChI InChI=1S/C19H15ClF7N5O2/c1-16(7-34-17(2,15(28)32-16)19(25,26)27)13-10(21)3-4-11(30-13)31-14(33)12-9(20)5-8(6-29-12)18(22,23)24/h3-6H,7H2,1-2H3,(H2,28,32)(H,30,31,33)/t16-,17+/m0/s1
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n/an/a 11n/an/an/an/an/an/a



Janssen Research & Development

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 by FRET assay


Bioorg Med Chem Lett 29: 761-777 (2019)


Article DOI: 10.1016/j.bmcl.2018.12.049
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM116257
PNG
(US10035794, Example 34 | US10683287, Example 34 | ...)
Show SMILES C[C@]1(CO[C@](C)(C(N)=N1)C(F)(F)F)c1nc(NC(=O)c2ncc(cc2Cl)C(F)(F)F)ccc1F
Show InChI InChI=1S/C19H15ClF7N5O2/c1-16(7-34-17(2,15(28)32-16)19(25,26)27)13-10(21)3-4-11(30-13)31-14(33)12-9(20)5-8(6-29-12)18(22,23)24/h3-6H,7H2,1-2H3,(H2,28,32)(H,30,31,33)/t16-,17+/m0/s1
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US Patent
n/an/a 7n/an/an/an/an/an/a



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 US10683287 (2020)

More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM116257
PNG
(US10035794, Example 34 | US10683287, Example 34 | ...)
Show SMILES C[C@]1(CO[C@](C)(C(N)=N1)C(F)(F)F)c1nc(NC(=O)c2ncc(cc2Cl)C(F)(F)F)ccc1F
Show InChI InChI=1S/C19H15ClF7N5O2/c1-16(7-34-17(2,15(28)32-16)19(25,26)27)13-10(21)3-4-11(30-13)31-14(33)12-9(20)5-8(6-29-12)18(22,23)24/h3-6H,7H2,1-2H3,(H2,28,32)(H,30,31,33)/t16-,17+/m0/s1
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antibodypedia
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PC sid
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US Patent
n/an/a 30n/an/an/an/an/an/a



Novartis AG

US Patent


Assay Description
Recombinant BACE-2 (extracellular domain, expressed in baculovirus and purified using standard methods) at 0.1 to 10 nM concentrations is incubated w...


US Patent US10683287 (2020)

More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM116257
PNG
(US10035794, Example 34 | US10683287, Example 34 | ...)
Show SMILES C[C@]1(CO[C@](C)(C(N)=N1)C(F)(F)F)c1nc(NC(=O)c2ncc(cc2Cl)C(F)(F)F)ccc1F
Show InChI InChI=1S/C19H15ClF7N5O2/c1-16(7-34-17(2,15(28)32-16)19(25,26)27)13-10(21)3-4-11(30-13)31-14(33)12-9(20)5-8(6-29-12)18(22,23)24/h3-6H,7H2,1-2H3,(H2,28,32)(H,30,31,33)/t16-,17+/m0/s1
PDB

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antibodypedia
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Article
PubMed
n/an/a 30n/an/an/an/an/an/a



Janssen Research & Development

Curated by ChEMBL


Assay Description
Inhibition of human BACE2 by FRET assay


Bioorg Med Chem Lett 29: 761-777 (2019)


Article DOI: 10.1016/j.bmcl.2018.12.049
More data for this
Ligand-Target Pair
Beta-secretase 1


(Cricetulus griseus)
BDBM116257
PNG
(US10035794, Example 34 | US10683287, Example 34 | ...)
Show SMILES C[C@]1(CO[C@](C)(C(N)=N1)C(F)(F)F)c1nc(NC(=O)c2ncc(cc2Cl)C(F)(F)F)ccc1F
Show InChI InChI=1S/C19H15ClF7N5O2/c1-16(7-34-17(2,15(28)32-16)19(25,26)27)13-10(21)3-4-11(30-13)31-14(33)12-9(20)5-8(6-29-12)18(22,23)24/h3-6H,7H2,1-2H3,(H2,28,32)(H,30,31,33)/t16-,17+/m0/s1
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n/an/a 3n/an/an/an/an/an/a



Janssen Research & Development

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in CHO cells expressing human APP assessed as reduction in amyloidbeta (1 to 40 residues) level incubated for 24 hrs by immunoass...


Bioorg Med Chem Lett 29: 761-777 (2019)


Article DOI: 10.1016/j.bmcl.2018.12.049
More data for this
Ligand-Target Pair
IDH1 R132H


(Homo sapiens (Human))
BDBM116257
PNG
(US10035794, Example 34 | US10683287, Example 34 | ...)
Show SMILES C[C@]1(CO[C@](C)(C(N)=N1)C(F)(F)F)c1nc(NC(=O)c2ncc(cc2Cl)C(F)(F)F)ccc1F
Show InChI InChI=1S/C19H15ClF7N5O2/c1-16(7-34-17(2,15(28)32-16)19(25,26)27)13-10(21)3-4-11(30-13)31-14(33)12-9(20)5-8(6-29-12)18(22,23)24/h3-6H,7H2,1-2H3,(H2,28,32)(H,30,31,33)/t16-,17+/m0/s1
PDB

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US Patent
n/an/a 3n/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 US10035794 (2018)


BindingDB Entry DOI: 10.7270/Q2RB76M3
More data for this
Ligand-Target Pair