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Compile Data Set for Download or QSAR

Found 105 hits with Last Name = 'hochstrasser' and Initial = 'r'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Beta-secretase 1


(Homo sapiens (Human))
BDBM50432614
PNG
(CHEMBL2347198)
Show SMILES CC#CCOc1cnc(cn1)C(=O)Nc1ccc(F)c(c1)[C@@]1(C)N=C(N)OCC1(F)F
Show InChI InChI=1S/C20H18F3N5O3/c1-3-4-7-30-16-10-25-15(9-26-16)17(29)27-12-5-6-14(21)13(8-12)19(2)20(22,23)11-31-18(24)28-19/h5-6,8-10H,7,11H2,1-2H3,(H2,24,28)(H,27,29)/t19-/m1/s1
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n/an/a 1n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

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
Beta-secretase 1


(Homo sapiens (Human))
BDBM50432615
PNG
(CHEMBL2347197)
Show SMILES C[C@@]1(N=C(N)OCC1(F)F)c1cc(NC(=O)c2cnc(OCC#C)cn2)ccc1F
Show InChI InChI=1S/C19H16F3N5O3/c1-3-6-29-15-9-24-14(8-25-15)16(28)26-11-4-5-13(20)12(7-11)18(2)19(21,22)10-30-17(23)27-18/h1,4-5,7-9H,6,10H2,2H3,(H2,23,27)(H,26,28)/t18-/m1/s1
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F. Hoffmann-La Roche Ltd

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
Beta-secretase 1


(Homo sapiens (Human))
BDBM50432632
PNG
(CHEMBL2347211)
Show SMILES C[C@]1(CCSC(N)=N1)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F
Show InChI InChI=1S/C17H16ClFN4OS/c1-17(6-7-25-16(20)23-17)12-8-11(3-4-13(12)19)22-15(24)14-5-2-10(18)9-21-14/h2-5,8-9H,6-7H2,1H3,(H2,20,23)(H,22,24)/t17-/m0/s1
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F. Hoffmann-La Roche Ltd

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
Beta-secretase 1


(Homo sapiens (Human))
BDBM50432608
PNG
(CHEMBL2347204 | US8754075, 4)
Show SMILES C[C@@]1(N=C(N)OC[C@@H]1F)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F
Show InChI InChI=1S/C18H15F2N5O2/c1-18(15(20)9-27-17(22)25-18)12-6-11(3-4-13(12)19)24-16(26)14-5-2-10(7-21)8-23-14/h2-6,8,15H,9H2,1H3,(H2,22,25)(H,24,26)/t15-,18+/m0/s1
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F. Hoffmann-La Roche Ltd

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 1


(Homo sapiens (Human))
BDBM50432601
PNG
(CHEMBL2347208 | US9296734, 102)
Show SMILES C[C@]1(C[C@H](OC(N)=N1)C(F)(F)F)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F
Show InChI InChI=1S/C19H15F4N5O2/c1-18(7-15(19(21,22)23)30-17(25)28-18)12-6-11(3-4-13(12)20)27-16(29)14-5-2-10(8-24)9-26-14/h2-6,9,15H,7H2,1H3,(H2,25,28)(H,27,29)/t15-,18-/m0/s1
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n/an/a 2n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

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 1


(Homo sapiens (Human))
BDBM50432631
PNG
(CHEMBL2347212)
Show SMILES C[C@@]1(N=C(N)SCC1(F)F)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F
Show InChI InChI=1S/C17H14ClF3N4OS/c1-16(17(20,21)8-27-15(22)25-16)11-6-10(3-4-12(11)19)24-14(26)13-5-2-9(18)7-23-13/h2-7H,8H2,1H3,(H2,22,25)(H,24,26)/t16-/m1/s1
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n/an/a 4n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

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
Beta-secretase 1


(Homo sapiens (Human))
BDBM50432614
PNG
(CHEMBL2347198)
Show SMILES CC#CCOc1cnc(cn1)C(=O)Nc1ccc(F)c(c1)[C@@]1(C)N=C(N)OCC1(F)F
Show InChI InChI=1S/C20H18F3N5O3/c1-3-4-7-30-16-10-25-15(9-26-16)17(29)27-12-5-6-14(21)13(8-12)19(2)20(22,23)11-31-18(24)28-19/h5-6,8-10H,7,11H2,1-2H3,(H2,24,28)(H,27,29)/t19-/m1/s1
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n/an/a 6n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

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
Beta-secretase 1


(Homo sapiens (Human))
BDBM50432606
PNG
(CHEMBL2347206 | US8999980, I-53)
Show SMILES NC1=N[C@](CCO1)(C(F)F)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F
Show InChI InChI=1S/C18H14F3N5O2/c19-13-3-2-11(25-15(27)14-4-1-10(8-22)9-24-14)7-12(13)18(16(20)21)5-6-28-17(23)26-18/h1-4,7,9,16H,5-6H2,(H2,23,26)(H,25,27)/t18-/m0/s1
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n/an/a 9n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

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 2


(Homo sapiens (Human))
BDBM50432632
PNG
(CHEMBL2347211)
Show SMILES C[C@]1(CCSC(N)=N1)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F
Show InChI InChI=1S/C17H16ClFN4OS/c1-17(6-7-25-16(20)23-17)12-8-11(3-4-13(12)19)22-15(24)14-5-2-10(18)9-21-14/h2-5,8-9H,6-7H2,1H3,(H2,20,23)(H,22,24)/t17-/m0/s1
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n/an/a 9n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Inhibition of human BACE2 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
Beta-secretase 1


(Homo sapiens (Human))
BDBM50432602
PNG
(CHEMBL2347188)
Show SMILES C[C@@]1(N=C(N)O[C@@H]([C@@H]1F)C(F)(F)F)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F
Show InChI InChI=1S/C19H14F5N5O2/c1-18(14(21)15(19(22,23)24)31-17(26)29-18)11-6-10(3-4-12(11)20)28-16(30)13-5-2-9(7-25)8-27-13/h2-6,8,14-15H,1H3,(H2,26,29)(H,28,30)/t14-,15-,18+/m0/s1
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F. Hoffmann-La Roche Ltd

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 1


(Homo sapiens (Human))
BDBM50432599
PNG
(CHEMBL2347209 | US8999980, I-8)
Show SMILES C[C@]1(CCOC(N)=N1)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F
Show InChI InChI=1S/C17H16ClFN4O2/c1-17(6-7-25-16(20)23-17)12-8-11(3-4-13(12)19)22-15(24)14-5-2-10(18)9-21-14/h2-5,8-9H,6-7H2,1H3,(H2,20,23)(H,22,24)/t17-/m0/s1
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F. Hoffmann-La Roche Ltd

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
Beta-secretase 2


(Homo sapiens (Human))
BDBM50432620
PNG
(CHEMBL2347192)
Show SMILES Cc1cc(Cl)cnc1C(=O)Nc1ccc(F)c(c1)[C@@]1(C)N=C(N)OCC1(F)F
Show InChI InChI=1S/C18H16ClF3N4O2/c1-9-5-10(19)7-24-14(9)15(27)25-11-3-4-13(20)12(6-11)17(2)18(21,22)8-28-16(23)26-17/h3-7H,8H2,1-2H3,(H2,23,26)(H,25,27)/t17-/m1/s1
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n/an/a 10n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Inhibition of human BACE2 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
Beta-secretase 2


(Homo sapiens (Human))
BDBM50432631
PNG
(CHEMBL2347212)
Show SMILES C[C@@]1(N=C(N)SCC1(F)F)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F
Show InChI InChI=1S/C17H14ClF3N4OS/c1-16(17(20,21)8-27-15(22)25-16)11-6-10(3-4-12(11)19)24-14(26)13-5-2-9(18)7-23-13/h2-7H,8H2,1H3,(H2,22,25)(H,24,26)/t16-/m1/s1
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n/an/a 10n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Inhibition of human BACE2 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
Beta-secretase 2


(Homo sapiens (Human))
BDBM50432610
PNG
(CHEMBL2347202)
Show SMILES C[C@@]1(N=C(N)OCC1(F)F)c1cc(NC(=O)c2nn(cc2Cl)C(F)F)ccc1F
Show InChI InChI=1S/C16H13ClF5N5O2/c1-15(16(21,22)6-29-14(23)25-15)8-4-7(2-3-10(8)18)24-12(28)11-9(17)5-27(26-11)13(19)20/h2-5,13H,6H2,1H3,(H2,23,25)(H,24,28)/t15-/m1/s1
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n/an/a 11n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Inhibition of human BACE2 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
Beta-secretase 1


(Homo sapiens (Human))
BDBM50432601
PNG
(CHEMBL2347208 | US9296734, 102)
Show SMILES C[C@]1(C[C@H](OC(N)=N1)C(F)(F)F)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F
Show InChI InChI=1S/C19H15F4N5O2/c1-18(7-15(19(21,22)23)30-17(25)28-18)12-6-11(3-4-13(12)20)27-16(29)14-5-2-10(8-24)9-26-14/h2-6,9,15H,7H2,1H3,(H2,25,28)(H,27,29)/t15-,18-/m0/s1
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n/an/a 12n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

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)
Beta-secretase 2


(Homo sapiens (Human))
BDBM50432619
PNG
(CHEMBL2347193)
Show SMILES C[C@@]1(N=C(N)OCC1(F)F)c1cc(NC(=O)c2ncc(Cl)cc2Cl)ccc1F
Show InChI InChI=1S/C17H13Cl2F3N4O2/c1-16(17(21,22)7-28-15(23)26-16)10-5-9(2-3-12(10)20)25-14(27)13-11(19)4-8(18)6-24-13/h2-6H,7H2,1H3,(H2,23,26)(H,25,27)/t16-/m1/s1
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n/an/a 12n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Inhibition of human BACE2 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
Beta-secretase 1


(Homo sapiens (Human))
BDBM50432619
PNG
(CHEMBL2347193)
Show SMILES C[C@@]1(N=C(N)OCC1(F)F)c1cc(NC(=O)c2ncc(Cl)cc2Cl)ccc1F
Show InChI InChI=1S/C17H13Cl2F3N4O2/c1-16(17(21,22)7-28-15(23)26-16)10-5-9(2-3-12(10)20)25-14(27)13-11(19)4-8(18)6-24-13/h2-6H,7H2,1H3,(H2,23,26)(H,25,27)/t16-/m1/s1
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n/an/a 13n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

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
Beta-secretase 1


(Homo sapiens (Human))
BDBM50432602
PNG
(CHEMBL2347188)
Show SMILES C[C@@]1(N=C(N)O[C@@H]([C@@H]1F)C(F)(F)F)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F
Show InChI InChI=1S/C19H14F5N5O2/c1-18(14(21)15(19(22,23)24)31-17(26)29-18)11-6-10(3-4-12(11)20)28-16(30)13-5-2-9(7-25)8-27-13/h2-6,8,14-15H,1H3,(H2,26,29)(H,28,30)/t14-,15-,18+/m0/s1
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F. Hoffmann-La Roche Ltd

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)
Beta-secretase 1


(Homo sapiens (Human))
BDBM50432603
PNG
(CHEMBL2347187 | US9296734, 59)
Show SMILES NC1=N[C@@](CF)(C[C@H](O1)C(F)(F)F)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F
Show InChI InChI=1S/C19H14F5N5O2/c20-9-18(6-15(19(22,23)24)31-17(26)29-18)12-5-11(2-3-13(12)21)28-16(30)14-4-1-10(7-25)8-27-14/h1-5,8,15H,6,9H2,(H2,26,29)(H,28,30)/t15-,18+/m0/s1
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F. Hoffmann-La Roche Ltd

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 1


(Homo sapiens (Human))
BDBM50432610
PNG
(CHEMBL2347202)
Show SMILES C[C@@]1(N=C(N)OCC1(F)F)c1cc(NC(=O)c2nn(cc2Cl)C(F)F)ccc1F
Show InChI InChI=1S/C16H13ClF5N5O2/c1-15(16(21,22)6-29-14(23)25-15)8-4-7(2-3-10(8)18)24-12(28)11-9(17)5-27(26-11)13(19)20/h2-5,13H,6H2,1H3,(H2,23,25)(H,24,28)/t15-/m1/s1
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F. Hoffmann-La Roche Ltd

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
Beta-secretase 1


(Homo sapiens (Human))
BDBM50432615
PNG
(CHEMBL2347197)
Show SMILES C[C@@]1(N=C(N)OCC1(F)F)c1cc(NC(=O)c2cnc(OCC#C)cn2)ccc1F
Show InChI InChI=1S/C19H16F3N5O3/c1-3-6-29-15-9-24-14(8-25-15)16(28)26-11-4-5-13(20)12(7-11)18(2)19(21,22)10-30-17(23)27-18/h1,4-5,7-9H,6,10H2,2H3,(H2,23,27)(H,26,28)/t18-/m1/s1
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F. Hoffmann-La Roche Ltd

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
Beta-secretase 1


(Homo sapiens (Human))
BDBM50432629
PNG
(CHEMBL2347214)
Show SMILES C[C@@]1(N=C(N)OCC1(F)F)c1cc(NC(=O)c2ccc(F)cn2)ccc1F
Show InChI InChI=1S/C17H14F4N4O2/c1-16(17(20,21)8-27-15(22)25-16)11-6-10(3-4-12(11)19)24-14(26)13-5-2-9(18)7-23-13/h2-7H,8H2,1H3,(H2,22,25)(H,24,26)/t16-/m1/s1
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F. Hoffmann-La Roche Ltd

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
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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F. Hoffmann-La Roche Ltd

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 1


(Homo sapiens (Human))
BDBM50432631
PNG
(CHEMBL2347212)
Show SMILES C[C@@]1(N=C(N)SCC1(F)F)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F
Show InChI InChI=1S/C17H14ClF3N4OS/c1-16(17(20,21)8-27-15(22)25-16)11-6-10(3-4-12(11)19)24-14(26)13-5-2-9(18)7-23-13/h2-7H,8H2,1H3,(H2,22,25)(H,24,26)/t16-/m1/s1
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F. Hoffmann-La Roche Ltd

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
Beta-secretase 2


(Homo sapiens (Human))
BDBM50432598
PNG
(CHEMBL2347210)
Show SMILES C[C@@]1(N=C(N)OCC1(F)F)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F
Show InChI InChI=1S/C17H14ClF3N4O2/c1-16(17(20,21)8-27-15(22)25-16)11-6-10(3-4-12(11)19)24-14(26)13-5-2-9(18)7-23-13/h2-7H,8H2,1H3,(H2,22,25)(H,24,26)/t16-/m1/s1
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F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Inhibition of human BACE2 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
Beta-secretase 1


(Homo sapiens (Human))
BDBM50432620
PNG
(CHEMBL2347192)
Show SMILES Cc1cc(Cl)cnc1C(=O)Nc1ccc(F)c(c1)[C@@]1(C)N=C(N)OCC1(F)F
Show InChI InChI=1S/C18H16ClF3N4O2/c1-9-5-10(19)7-24-14(9)15(27)25-11-3-4-13(20)12(6-11)17(2)18(21,22)8-28-16(23)26-17/h3-7H,8H2,1-2H3,(H2,23,26)(H,25,27)/t17-/m1/s1
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F. Hoffmann-La Roche Ltd

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
Beta-secretase 1


(Homo sapiens (Human))
BDBM50432632
PNG
(CHEMBL2347211)
Show SMILES C[C@]1(CCSC(N)=N1)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F
Show InChI InChI=1S/C17H16ClFN4OS/c1-17(6-7-25-16(20)23-17)12-8-11(3-4-13(12)19)22-15(24)14-5-2-10(18)9-21-14/h2-5,8-9H,6-7H2,1H3,(H2,20,23)(H,22,24)/t17-/m0/s1
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F. Hoffmann-La Roche Ltd

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
Beta-secretase 1


(Homo sapiens (Human))
BDBM50432620
PNG
(CHEMBL2347192)
Show SMILES Cc1cc(Cl)cnc1C(=O)Nc1ccc(F)c(c1)[C@@]1(C)N=C(N)OCC1(F)F
Show InChI InChI=1S/C18H16ClF3N4O2/c1-9-5-10(19)7-24-14(9)15(27)25-11-3-4-13(20)12(6-11)17(2)18(21,22)8-28-16(23)26-17/h3-7H,8H2,1-2H3,(H2,23,26)(H,25,27)/t17-/m1/s1
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F. Hoffmann-La Roche Ltd

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
Beta-secretase 1


(Homo sapiens (Human))
BDBM50432611
PNG
(CHEMBL2347201)
Show SMILES C[C@@]1(N=C(N)OCC1(F)F)c1cc(NC(=O)c2ccn(n2)C(F)F)ccc1F
Show InChI InChI=1S/C16H14F5N5O2/c1-15(16(20,21)7-28-14(22)24-15)9-6-8(2-3-10(9)17)23-12(27)11-4-5-26(25-11)13(18)19/h2-6,13H,7H2,1H3,(H2,22,24)(H,23,27)/t15-/m1/s1
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F. Hoffmann-La Roche Ltd

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
Beta-secretase 1


(Homo sapiens (Human))
BDBM50432598
PNG
(CHEMBL2347210)
Show SMILES C[C@@]1(N=C(N)OCC1(F)F)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F
Show InChI InChI=1S/C17H14ClF3N4O2/c1-16(17(20,21)8-27-15(22)25-16)11-6-10(3-4-12(11)19)24-14(26)13-5-2-9(18)7-23-13/h2-7H,8H2,1H3,(H2,22,25)(H,24,26)/t16-/m1/s1
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F. Hoffmann-La Roche Ltd

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
Beta-secretase 2


(Homo sapiens (Human))
BDBM50432611
PNG
(CHEMBL2347201)
Show SMILES C[C@@]1(N=C(N)OCC1(F)F)c1cc(NC(=O)c2ccn(n2)C(F)F)ccc1F
Show InChI InChI=1S/C16H14F5N5O2/c1-15(16(20,21)7-28-14(22)24-15)9-6-8(2-3-10(9)17)23-12(27)11-4-5-26(25-11)13(18)19/h2-6,13H,7H2,1H3,(H2,22,24)(H,23,27)/t15-/m1/s1
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F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Inhibition of human BACE2 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
Beta-secretase 1


(Homo sapiens (Human))
BDBM50432603
PNG
(CHEMBL2347187 | US9296734, 59)
Show SMILES NC1=N[C@@](CF)(C[C@H](O1)C(F)(F)F)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F
Show InChI InChI=1S/C19H14F5N5O2/c20-9-18(6-15(19(22,23)24)31-17(26)29-18)12-5-11(2-3-13(12)21)28-16(30)14-4-1-10(7-25)8-27-14/h1-5,8,15H,6,9H2,(H2,26,29)(H,28,30)/t15-,18+/m0/s1
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F. Hoffmann-La Roche Ltd

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)
Beta-secretase 1


(Homo sapiens (Human))
BDBM50432610
PNG
(CHEMBL2347202)
Show SMILES C[C@@]1(N=C(N)OCC1(F)F)c1cc(NC(=O)c2nn(cc2Cl)C(F)F)ccc1F
Show InChI InChI=1S/C16H13ClF5N5O2/c1-15(16(21,22)6-29-14(23)25-15)8-4-7(2-3-10(8)18)24-12(28)11-9(17)5-27(26-11)13(19)20/h2-5,13H,6H2,1H3,(H2,23,25)(H,24,28)/t15-/m1/s1
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F. Hoffmann-La Roche Ltd

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
Beta-secretase 1


(Homo sapiens (Human))
BDBM50432628
PNG
(CHEMBL2347215)
Show SMILES C[C@@]1(N=C(N)OCC1(F)F)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F
Show InChI InChI=1S/C18H14F3N5O2/c1-17(18(20,21)9-28-16(23)26-17)12-6-11(3-4-13(12)19)25-15(27)14-5-2-10(7-22)8-24-14/h2-6,8H,9H2,1H3,(H2,23,26)(H,25,27)/t17-/m1/s1
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F. Hoffmann-La Roche Ltd

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
Beta-secretase 1


(Homo sapiens (Human))
BDBM50432617
PNG
(CHEMBL2347195)
Show SMILES COc1cnc(cn1)C(=O)Nc1ccc(F)c(c1)[C@@]1(C)N=C(N)OCC1(F)F
Show InChI InChI=1S/C17H16F3N5O3/c1-16(17(19,20)8-28-15(21)25-16)10-5-9(3-4-11(10)18)24-14(26)12-6-23-13(27-2)7-22-12/h3-7H,8H2,1-2H3,(H2,21,25)(H,24,26)/t16-/m1/s1
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F. Hoffmann-La Roche Ltd

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
Beta-secretase 2


(Homo sapiens (Human))
BDBM50432629
PNG
(CHEMBL2347214)
Show SMILES C[C@@]1(N=C(N)OCC1(F)F)c1cc(NC(=O)c2ccc(F)cn2)ccc1F
Show InChI InChI=1S/C17H14F4N4O2/c1-16(17(20,21)8-27-15(22)25-16)11-6-10(3-4-12(11)19)24-14(26)13-5-2-9(18)7-23-13/h2-7H,8H2,1H3,(H2,22,25)(H,24,26)/t16-/m1/s1
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F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Inhibition of human BACE2 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
Beta-secretase 1


(Homo sapiens (Human))
BDBM50432628
PNG
(CHEMBL2347215)
Show SMILES C[C@@]1(N=C(N)OCC1(F)F)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F
Show InChI InChI=1S/C18H14F3N5O2/c1-17(18(20,21)9-28-16(23)26-17)12-6-11(3-4-13(12)19)25-15(27)14-5-2-10(7-22)8-24-14/h2-6,8H,9H2,1H3,(H2,23,26)(H,25,27)/t17-/m1/s1
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F. Hoffmann-La Roche Ltd

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
Beta-secretase 1


(Homo sapiens (Human))
BDBM50432618
PNG
(CHEMBL2347194)
Show SMILES C[C@@]1(N=C(N)OCC1(F)F)c1cc(NC(=O)c2ncc(Cl)cn2)ccc1F
Show InChI InChI=1S/C16H13ClF3N5O2/c1-15(16(19,20)7-27-14(21)25-15)10-4-9(2-3-11(10)18)24-13(26)12-22-5-8(17)6-23-12/h2-6H,7H2,1H3,(H2,21,25)(H,24,26)/t15-/m1/s1
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F. Hoffmann-La Roche Ltd

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
Beta-secretase 2


(Homo sapiens (Human))
BDBM50432618
PNG
(CHEMBL2347194)
Show SMILES C[C@@]1(N=C(N)OCC1(F)F)c1cc(NC(=O)c2ncc(Cl)cn2)ccc1F
Show InChI InChI=1S/C16H13ClF3N5O2/c1-15(16(19,20)7-27-14(21)25-15)10-4-9(2-3-11(10)18)24-13(26)12-22-5-8(17)6-23-12/h2-6H,7H2,1H3,(H2,21,25)(H,24,26)/t15-/m1/s1
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n/an/a 23n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Inhibition of human BACE2 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
Beta-secretase 1


(Homo sapiens (Human))
BDBM50432626
PNG
(CHEMBL2347364)
Show SMILES C[C@@]1(N=C(N)OCC1(F)F)c1cc(NC(=O)c2ccc(cn2)C#C)ccc1F
Show InChI InChI=1S/C19H15F3N4O2/c1-3-11-4-7-15(24-9-11)16(27)25-12-5-6-14(20)13(8-12)18(2)19(21,22)10-28-17(23)26-18/h1,4-9H,10H2,2H3,(H2,23,26)(H,25,27)/t18-/m1/s1
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n/an/a 24n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

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
Beta-secretase 2


(Homo sapiens (Human))
BDBM50432628
PNG
(CHEMBL2347215)
Show SMILES C[C@@]1(N=C(N)OCC1(F)F)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F
Show InChI InChI=1S/C18H14F3N5O2/c1-17(18(20,21)9-28-16(23)26-17)12-6-11(3-4-13(12)19)25-15(27)14-5-2-10(7-22)8-24-14/h2-6,8H,9H2,1H3,(H2,23,26)(H,25,27)/t17-/m1/s1
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n/an/a 24n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Inhibition of human BACE2 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
Beta-secretase 1


(Homo sapiens (Human))
BDBM50432604
PNG
(CHEMBL2347186)
Show SMILES NC1=N[C@@](CF)([C@@H](F)CO1)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F
Show InChI InChI=1S/C18H14F3N5O2/c19-9-18(15(21)8-28-17(23)26-18)12-5-11(2-3-13(12)20)25-16(27)14-4-1-10(6-22)7-24-14/h1-5,7,15H,8-9H2,(H2,23,26)(H,25,27)/t15-,18+/m0/s1
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F. Hoffmann-La Roche Ltd

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 1


(Homo sapiens (Human))
BDBM50432616
PNG
(CHEMBL2347196)
Show SMILES C[C@@]1(N=C(N)OCC1(F)F)c1cc(NC(=O)c2cnc(OCC(F)(F)F)cn2)ccc1F
Show InChI InChI=1S/C18H15F6N5O3/c1-16(17(20,21)7-32-15(25)29-16)10-4-9(2-3-11(10)19)28-14(30)12-5-27-13(6-26-12)31-8-18(22,23)24/h2-6H,7-8H2,1H3,(H2,25,29)(H,28,30)/t16-/m1/s1
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F. Hoffmann-La Roche Ltd

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
Beta-secretase 1


(Homo sapiens (Human))
BDBM50432619
PNG
(CHEMBL2347193)
Show SMILES C[C@@]1(N=C(N)OCC1(F)F)c1cc(NC(=O)c2ncc(Cl)cc2Cl)ccc1F
Show InChI InChI=1S/C17H13Cl2F3N4O2/c1-16(17(21,22)7-28-15(23)26-16)10-5-9(2-3-12(10)20)25-14(27)13-11(19)4-8(18)6-24-13/h2-6H,7H2,1H3,(H2,23,26)(H,25,27)/t16-/m1/s1
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n/an/a 26n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

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
Beta-secretase 1


(Homo sapiens (Human))
BDBM50432598
PNG
(CHEMBL2347210)
Show SMILES C[C@@]1(N=C(N)OCC1(F)F)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F
Show InChI InChI=1S/C17H14ClF3N4O2/c1-16(17(20,21)8-27-15(22)25-16)11-6-10(3-4-12(11)19)24-14(26)13-5-2-9(18)7-23-13/h2-7H,8H2,1H3,(H2,22,25)(H,24,26)/t16-/m1/s1
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F. Hoffmann-La Roche Ltd

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
Beta-secretase 1


(Homo sapiens (Human))
BDBM50432607
PNG
(CHEMBL2347205 | US8754075, 33)
Show SMILES C[C@@]1(N=C(N)OC[C@H]1F)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F
Show InChI InChI=1S/C18H15F2N5O2/c1-18(15(20)9-27-17(22)25-18)12-6-11(3-4-13(12)19)24-16(26)14-5-2-10(7-21)8-23-14/h2-6,8,15H,9H2,1H3,(H2,22,25)(H,24,26)/t15-,18-/m1/s1
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F. Hoffmann-La Roche Ltd

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 1


(Homo sapiens (Human))
BDBM50432617
PNG
(CHEMBL2347195)
Show SMILES COc1cnc(cn1)C(=O)Nc1ccc(F)c(c1)[C@@]1(C)N=C(N)OCC1(F)F
Show InChI InChI=1S/C17H16F3N5O3/c1-16(17(19,20)8-28-15(21)25-16)10-5-9(3-4-11(10)18)24-14(26)12-6-23-13(27-2)7-22-12/h3-7H,8H2,1-2H3,(H2,21,25)(H,24,26)/t16-/m1/s1
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n/an/a 27n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

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
Beta-secretase 1


(Homo sapiens (Human))
BDBM50432608
PNG
(CHEMBL2347204 | US8754075, 4)
Show SMILES C[C@@]1(N=C(N)OC[C@@H]1F)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F
Show InChI InChI=1S/C18H15F2N5O2/c1-18(15(20)9-27-17(22)25-18)12-6-11(3-4-13(12)19)24-16(26)14-5-2-10(7-21)8-23-14/h2-6,8,15H,9H2,1H3,(H2,22,25)(H,24,26)/t15-,18+/m0/s1
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F. Hoffmann-La Roche Ltd

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)
Beta-secretase 2


(Homo sapiens (Human))
BDBM50432627
PNG
(CHEMBL2347363)
Show SMILES Cc1ccc(nc1)C(=O)Nc1ccc(F)c(c1)[C@@]1(C)N=C(N)OCC1(F)F
Show InChI InChI=1S/C18H17F3N4O2/c1-10-3-6-14(23-8-10)15(26)24-11-4-5-13(19)12(7-11)17(2)18(20,21)9-27-16(22)25-17/h3-8H,9H2,1-2H3,(H2,22,25)(H,24,26)/t17-/m1/s1
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n/an/a 30n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Inhibition of human BACE2 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
Beta-secretase 2


(Homo sapiens (Human))
BDBM50432612
PNG
(CHEMBL2347200)
Show SMILES Cn1cc(Cl)c(n1)C(=O)Nc1ccc(F)c(c1)[C@@]1(C)N=C(N)OCC1(F)F
Show InChI InChI=1S/C16H15ClF3N5O2/c1-15(16(19,20)7-27-14(21)23-15)9-5-8(3-4-11(9)18)22-13(26)12-10(17)6-25(2)24-12/h3-6H,7H2,1-2H3,(H2,21,23)(H,22,26)/t15-/m1/s1
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n/an/a 31n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd

Curated by ChEMBL


Assay Description
Inhibition of human BACE2 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
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