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BDBM116243 US10035794, Example 19::US8637508, 19

SMILES: C[C@]1(CO[C@](C)(C(N)=N1)C(F)(F)F)c1cccc(NC(=O)c2ncc(cc2N)C#N)n1

InChI Key: InChIKey=QLMSSDKIDFGJDT-ZWKOTPCHSA-N

Data: 5 IC50

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 5 hits for monomerid = 116243   
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))
BDBM116243
PNG
(US10035794, Example 19 | US8637508, 19)
Show SMILES C[C@]1(CO[C@](C)(C(N)=N1)C(F)(F)F)c1cccc(NC(=O)c2ncc(cc2N)C#N)n1
Show InChI InChI=1S/C19H18F3N7O2/c1-17(9-31-18(2,16(25)29-17)19(20,21)22)12-4-3-5-13(27-12)28-15(30)14-11(24)6-10(7-23)8-26-14/h3-6,8H,9,24H2,1-2H3,(H2,25,29)(H,27,28,30)/t17-,18+/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a 43n/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))
BDBM116243
PNG
(US10035794, Example 19 | US8637508, 19)
Show SMILES C[C@]1(CO[C@](C)(C(N)=N1)C(F)(F)F)c1cccc(NC(=O)c2ncc(cc2N)C#N)n1
Show InChI InChI=1S/C19H18F3N7O2/c1-17(9-31-18(2,16(25)29-17)19(20,21)22)12-4-3-5-13(27-12)28-15(30)14-11(24)6-10(7-23)8-26-14/h3-6,8H,9,24H2,1-2H3,(H2,25,29)(H,27,28,30)/t17-,18+/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a 82n/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
IDH1 R132H


(Homo sapiens (Human))
BDBM116243
PNG
(US10035794, Example 19 | US8637508, 19)
Show SMILES C[C@]1(CO[C@](C)(C(N)=N1)C(F)(F)F)c1cccc(NC(=O)c2ncc(cc2N)C#N)n1
Show InChI InChI=1S/C19H18F3N7O2/c1-17(9-31-18(2,16(25)29-17)19(20,21)22)12-4-3-5-13(27-12)28-15(30)14-11(24)6-10(7-23)8-26-14/h3-6,8H,9,24H2,1-2H3,(H2,25,29)(H,27,28,30)/t17-,18+/m0/s1
PDB

GoogleScholar
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a 48n/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)

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


(Homo sapiens (Human))
BDBM116243
PNG
(US10035794, Example 19 | US8637508, 19)
Show SMILES C[C@]1(CO[C@](C)(C(N)=N1)C(F)(F)F)c1cccc(NC(=O)c2ncc(cc2N)C#N)n1
Show InChI InChI=1S/C19H18F3N7O2/c1-17(9-31-18(2,16(25)29-17)19(20,21)22)12-4-3-5-13(27-12)28-15(30)14-11(24)6-10(7-23)8-26-14/h3-6,8H,9,24H2,1-2H3,(H2,25,29)(H,27,28,30)/t17-,18+/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a 82n/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)

More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM116243
PNG
(US10035794, Example 19 | US8637508, 19)
Show SMILES C[C@]1(CO[C@](C)(C(N)=N1)C(F)(F)F)c1cccc(NC(=O)c2ncc(cc2N)C#N)n1
Show InChI InChI=1S/C19H18F3N7O2/c1-17(9-31-18(2,16(25)29-17)19(20,21)22)12-4-3-5-13(27-12)28-15(30)14-11(24)6-10(7-23)8-26-14/h3-6,8H,9,24H2,1-2H3,(H2,25,29)(H,27,28,30)/t17-,18+/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a 43n/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)

More data for this
Ligand-Target Pair