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BDBM50432609 CHEMBL2347203::US8999980, I-6

SMILES: C[C@]1(CCOC(N)=N1)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F

InChI Key: InChIKey=ZTXUJRWOHXVUAT-SFHVURJKSA-N

Data: 8 IC50

PDB links: 1 PDB ID matches this monomer.

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 8 hits for monomerid = 50432609   
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))
BDBM50432609
PNG
(CHEMBL2347203 | US8999980, I-6)
Show SMILES C[C@]1(CCOC(N)=N1)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F
Show InChI InChI=1S/C18H16FN5O2/c1-18(6-7-26-17(21)24-18)13-8-12(3-4-14(13)19)23-16(25)15-5-2-11(9-20)10-22-15/h2-5,8,10H,6-7H2,1H3,(H2,21,24)(H,23,25)/t18-/m0/s1
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US Patent
n/an/a 54n/an/an/an/a5.030



Shionogi & Co., Ltd

US Patent


Assay Description
48.5 .mu.L of substrate peptide solution (Biotin-XSEVNLDAEFRHDSGC-Eu: X=.epsilon.-amino-n-capronic acid, Eu=Europium cryptate) was added to each well...


US Patent US8999980 (2015)


BindingDB Entry DOI: 10.7270/Q2XG9PW5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM50432609
PNG
(CHEMBL2347203 | US8999980, I-6)
Show SMILES C[C@]1(CCOC(N)=N1)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F
Show InChI InChI=1S/C18H16FN5O2/c1-18(6-7-26-17(21)24-18)13-8-12(3-4-14(13)19)23-16(25)15-5-2-11(9-20)10-22-15/h2-5,8,10H,6-7H2,1H3,(H2,21,24)(H,23,25)/t18-/m0/s1
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n/an/a 54n/an/an/an/an/an/a



Janssen Pharmaceutica NV

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BACE1 using biotin-XSEVNLDAEFRHDSGC-Eu as substrate after 3 hrs by fluorescence assay


Bioorg Med Chem Lett 24: 2033-45 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.025
BindingDB Entry DOI: 10.7270/Q2H41T0Z
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM50432609
PNG
(CHEMBL2347203 | US8999980, I-6)
Show SMILES C[C@]1(CCOC(N)=N1)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F
Show InChI InChI=1S/C18H16FN5O2/c1-18(6-7-26-17(21)24-18)13-8-12(3-4-14(13)19)23-16(25)15-5-2-11(9-20)10-22-15/h2-5,8,10H,6-7H2,1H3,(H2,21,24)(H,23,25)/t18-/m0/s1
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n/an/a 14n/an/an/an/an/an/a



F. Hoffmann-La Roche Inc

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 in HEK293 cells transfected with wild type APP assessed as reduction of amyloid beta40 level after 18 to 20 hrs by AlphaLIS...


J Med Chem 56: 3980-95 (2013)


Article DOI: 10.1021/jm400225m
BindingDB Entry DOI: 10.7270/Q2RX9DFZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase (BACE)


(Homo sapiens (Human))
BDBM50432609
PNG
(CHEMBL2347203 | US8999980, I-6)
Show SMILES C[C@]1(CCOC(N)=N1)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F
Show InChI InChI=1S/C18H16FN5O2/c1-18(6-7-26-17(21)24-18)13-8-12(3-4-14(13)19)23-16(25)15-5-2-11(9-20)10-22-15/h2-5,8,10H,6-7H2,1H3,(H2,21,24)(H,23,25)/t18-/m0/s1
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n/an/a 3.70n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human SH-SY5Y cells harboring wild-type human beta-APP assessed as reduction in secreted amyloid beta (1 to 40) after 24 hrs b...


J Med Chem 61: 5525-5546 (2018)


BindingDB Entry DOI: 10.7270/Q2SB48DD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase (BACE)


(Homo sapiens (Human))
BDBM50432609
PNG
(CHEMBL2347203 | US8999980, I-6)
Show SMILES C[C@]1(CCOC(N)=N1)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F
Show InChI InChI=1S/C18H16FN5O2/c1-18(6-7-26-17(21)24-18)13-8-12(3-4-14(13)19)23-16(25)15-5-2-11(9-20)10-22-15/h2-5,8,10H,6-7H2,1H3,(H2,21,24)(H,23,25)/t18-/m0/s1
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n/an/a 3.70n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of BACE1 in human SH-SY5Y cells transfected with human wild type beta-APP assessed as reduction in amyloid beta (1 to 40) levels after 24 ...


J Med Chem 61: 5122-5137 (2018)


BindingDB Entry DOI: 10.7270/Q27W6FSQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase (BACE)


(Homo sapiens (Human))
BDBM50432609
PNG
(CHEMBL2347203 | US8999980, I-6)
Show SMILES C[C@]1(CCOC(N)=N1)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F
Show InChI InChI=1S/C18H16FN5O2/c1-18(6-7-26-17(21)24-18)13-8-12(3-4-14(13)19)23-16(25)15-5-2-11(9-20)10-22-15/h2-5,8,10H,6-7H2,1H3,(H2,21,24)(H,23,25)/t18-/m0/s1
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n/an/a 118n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 (43 to 545 residues) expressed in Escherichia coli BL21(DE3) using APP Swedish Lys-Met/Asn-Leu mutant as substr...


J Med Chem 61: 5122-5137 (2018)


BindingDB Entry DOI: 10.7270/Q27W6FSQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase (BACE)


(Homo sapiens (Human))
BDBM50432609
PNG
(CHEMBL2347203 | US8999980, I-6)
Show SMILES C[C@]1(CCOC(N)=N1)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F
Show InChI InChI=1S/C18H16FN5O2/c1-18(6-7-26-17(21)24-18)13-8-12(3-4-14(13)19)23-16(25)15-5-2-11(9-20)10-22-15/h2-5,8,10H,6-7H2,1H3,(H2,21,24)(H,23,25)/t18-/m0/s1
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n/an/a 118n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BACE1 (43 to 454 residues) expressed in Escherichia coli BL21(DE3) using Biotin-epsilon-amino-n-capronic acid-SEVNLDA...


J Med Chem 61: 5525-5546 (2018)


BindingDB Entry DOI: 10.7270/Q2SB48DD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM50432609
PNG
(CHEMBL2347203 | US8999980, I-6)
Show SMILES C[C@]1(CCOC(N)=N1)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F
Show InChI InChI=1S/C18H16FN5O2/c1-18(6-7-26-17(21)24-18)13-8-12(3-4-14(13)19)23-16(25)15-5-2-11(9-20)10-22-15/h2-5,8,10H,6-7H2,1H3,(H2,21,24)(H,23,25)/t18-/m0/s1
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n/an/a 51n/an/an/an/an/an/a



F. Hoffmann-La Roche Inc

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 using MR121-labeled substrate incubated for 4 mins prior to substrate addition measured after 2 mins by spectrophotometric ...


J Med Chem 56: 3980-95 (2013)


Article DOI: 10.1021/jm400225m
BindingDB Entry DOI: 10.7270/Q2RX9DFZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)