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Patent code US10829500

Compile Data Set for Download or QSAR
Found 5 hits of 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


(Homo sapiens (Human))
BDBM472827
PNG
(US10829500, Exam. 2)
Show SMILES C[C@]1(C[S@@]2(=O)=NCCCCN2C(N)=N1)c1nc(NC(=O)c2ccc(cn2)C#N)ccc1F
Show InChI InChI=1S/C20H21FN8O2S/c1-20(12-32(31)25-8-2-3-9-29(32)19(23)28-20)17-14(21)5-7-16(26-17)27-18(30)15-6-4-13(10-22)11-24-15/h4-7,11H,2-3,8-9,12H2,1H3,(H2,23,28)(H,26,27,30)/t20-,32+/m0/s1
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n/an/a 49n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
It has been found that the compounds of the present invention are associated with inhibition of BACE1 activity.


US Patent US10829500 (2020)

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


(Homo sapiens (Human))
BDBM472828
PNG
(US10829500, Exam. 3)
Show SMILES Cc1cc(cnc1C(=O)Nc1ccc(F)c(n1)[C@]1(C)C[S@@]2(=O)=NCCCCN2C(N)=N1)C#N
Show InChI InChI=1S/C21H23FN8O2S/c1-13-9-14(10-23)11-25-17(13)19(31)28-16-6-5-15(22)18(27-16)21(2)12-33(32)26-7-3-4-8-30(33)20(24)29-21/h5-6,9,11H,3-4,7-8,12H2,1-2H3,(H2,24,29)(H,27,28,31)/t21-,33+/m0/s1
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n/an/a 36n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
It has been found that the compounds of the present invention are associated with inhibition of BACE1 activity.


US Patent US10829500 (2020)

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


(Homo sapiens (Human))
BDBM472830
PNG
(US10829500, Exam. 5)
Show SMILES NC1=N[C@@](CF)(C[S@@]2(=O)=NCCCCN12)c1nc(NC(=O)c2ccc(cn2)C#N)ccc1F
Show InChI InChI=1S/C20H20F2N8O2S/c21-11-20(12-33(32)26-7-1-2-8-30(33)19(24)29-20)17-14(22)4-6-16(27-17)28-18(31)15-5-3-13(9-23)10-25-15/h3-6,10H,1-2,7-8,11-12H2,(H2,24,29)(H,27,28,31)/t20-,33+/m0/s1
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n/an/a 28n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
It has been found that the compounds of the present invention are associated with inhibition of BACE1 activity.


US Patent US10829500 (2020)

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


(Homo sapiens (Human))
BDBM472829
PNG
(US10829500, Exam. 4)
Show SMILES NC1=N[C@@](CF)(C[S@]2(=O)=NCCCCN12)c1nc(NC(=O)c2ccc(cn2)C#N)ccc1F
Show InChI InChI=1S/C20H20F2N8O2S/c21-11-20(12-33(32)26-7-1-2-8-30(33)19(24)29-20)17-14(22)4-6-16(27-17)28-18(31)15-5-3-13(9-23)10-25-15/h3-6,10H,1-2,7-8,11-12H2,(H2,24,29)(H,27,28,31)/t20-,33-/m0/s1
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n/an/a 96n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
It has been found that the compounds of the present invention are associated with inhibition of BACE1 activity.


US Patent US10829500 (2020)

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


(Homo sapiens (Human))
BDBM472826
PNG
(US10829500, Exam. 1)
Show SMILES C[C@]1(C[S@]2(=O)=NCCCCN2C(N)=N1)c1nc(NC(=O)c2ccc(cn2)C#N)ccc1F
Show InChI InChI=1S/C20H21FN8O2S/c1-20(12-32(31)25-8-2-3-9-29(32)19(23)28-20)17-14(21)5-7-16(26-17)27-18(30)15-6-4-13(10-22)11-24-15/h4-7,11H,2-3,8-9,12H2,1H3,(H2,23,28)(H,26,27,30)/t20-,32-/m0/s1
PDB
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n/an/a 86n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
It has been found that the compounds of the present invention are associated with inhibition of BACE1 activity.


US Patent US10829500 (2020)

More data for this
Ligand-Target Pair
* indicates data uncertainty>20%