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PubMed code 17985862

Compile data set for download or QSAR
Found 45 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/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Beta-secretase 1


(Homo sapiens (Human))
BDBM50226448
PNG
((6R)-2-amino-6-[2-(3'-methoxybiphenyl-3-yl)ethyl]-...)
Show SMILES COc1cccc(c1)-c1cccc(CC[C@]2(C)CC(=O)N(C)C(N)=N2)c1
Show InChI InChI=1S/C21H25N3O2/c1-21(14-19(25)24(2)20(22)23-21)11-10-15-6-4-7-16(12-15)17-8-5-9-18(13-17)26-3/h4-9,12-13H,10-11,14H2,1-3H3,(H2,22,23)/t21-/m1/s1
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n/an/a 80n/an/an/an/an/an/a



AstraZeneca Pharmaceuticals LP

Curated by ChEMBL


Assay Description
Inhibition of BACE1 by FRET assay


J Med Chem 50: 5912-25 (2007)


Article DOI: 10.1021/jm070829p
BindingDB Entry DOI: 10.7270/Q2B27V0D
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM50226454
PNG
(2-amino-6-[2-(3'-methoxybiphenyl-3-yl)ethyl]-3,6-d...)
Show SMILES COc1cccc(c1)-c1cccc(CCC2(C)CC(=O)N(C)C(N)=N2)c1
Show InChI InChI=1S/C21H25N3O2/c1-21(14-19(25)24(2)20(22)23-21)11-10-15-6-4-7-16(12-15)17-8-5-9-18(13-17)26-3/h4-9,12-13H,10-11,14H2,1-3H3,(H2,22,23)
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n/an/a 200n/an/an/an/an/an/a



AstraZeneca Pharmaceuticals LP

Curated by ChEMBL


Assay Description
Inhibition of BACE1 by FRET assay


J Med Chem 50: 5912-25 (2007)


Article DOI: 10.1021/jm070829p
BindingDB Entry DOI: 10.7270/Q2B27V0D
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM50226442
PNG
(2-amino-6-(3'-methoxybiphenyl-3-yl)-3,6-dimethyl-5...)
Show SMILES COc1cccc(c1)-c1cccc(c1)C1(C)CC(=O)N(C)C(N)=N1
Show InChI InChI=1S/C19H21N3O2/c1-19(12-17(23)22(2)18(20)21-19)15-8-4-6-13(10-15)14-7-5-9-16(11-14)24-3/h4-11H,12H2,1-3H3,(H2,20,21)
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n/an/a 380n/an/an/an/an/an/a



AstraZeneca Pharmaceuticals LP

Curated by ChEMBL


Assay Description
Inhibition of BACE1 by FRET assay


J Med Chem 50: 5912-25 (2007)


Article DOI: 10.1021/jm070829p
BindingDB Entry DOI: 10.7270/Q2B27V0D
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM50226448
PNG
((6R)-2-amino-6-[2-(3'-methoxybiphenyl-3-yl)ethyl]-...)
Show SMILES COc1cccc(c1)-c1cccc(CC[C@]2(C)CC(=O)N(C)C(N)=N2)c1
Show InChI InChI=1S/C21H25N3O2/c1-21(14-19(25)24(2)20(22)23-21)11-10-15-6-4-7-16(12-15)17-8-5-9-18(13-17)26-3/h4-9,12-13H,10-11,14H2,1-3H3,(H2,22,23)/t21-/m1/s1
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n/an/a 470n/an/an/an/an/an/a



AstraZeneca Pharmaceuticals LP

Curated by ChEMBL


Assay Description
Inhibition of human full length BACE1 expressed in HEK293 cells


J Med Chem 50: 5912-25 (2007)


Article DOI: 10.1021/jm070829p
BindingDB Entry DOI: 10.7270/Q2B27V0D
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM50226442
PNG
(2-amino-6-(3'-methoxybiphenyl-3-yl)-3,6-dimethyl-5...)
Show SMILES COc1cccc(c1)-c1cccc(c1)C1(C)CC(=O)N(C)C(N)=N1
Show InChI InChI=1S/C19H21N3O2/c1-19(12-17(23)22(2)18(20)21-19)15-8-4-6-13(10-15)14-7-5-9-16(11-14)24-3/h4-11H,12H2,1-3H3,(H2,20,21)
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n/an/a 590n/an/an/an/an/an/a



AstraZeneca Pharmaceuticals LP

Curated by ChEMBL


Assay Description
Inhibition of BACE1 by IGEN assay


J Med Chem 50: 5912-25 (2007)


Article DOI: 10.1021/jm070829p
BindingDB Entry DOI: 10.7270/Q2B27V0D
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM50226454
PNG
(2-amino-6-[2-(3'-methoxybiphenyl-3-yl)ethyl]-3,6-d...)
Show SMILES COc1cccc(c1)-c1cccc(CCC2(C)CC(=O)N(C)C(N)=N2)c1
Show InChI InChI=1S/C21H25N3O2/c1-21(14-19(25)24(2)20(22)23-21)11-10-15-6-4-7-16(12-15)17-8-5-9-18(13-17)26-3/h4-9,12-13H,10-11,14H2,1-3H3,(H2,22,23)
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n/an/a 640n/an/an/an/an/an/a



AstraZeneca Pharmaceuticals LP

Curated by ChEMBL


Assay Description
Inhibition of human full length BACE1 expressed in HEK293 cells


J Med Chem 50: 5912-25 (2007)


Article DOI: 10.1021/jm070829p
BindingDB Entry DOI: 10.7270/Q2B27V0D
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM50226442
PNG
(2-amino-6-(3'-methoxybiphenyl-3-yl)-3,6-dimethyl-5...)
Show SMILES COc1cccc(c1)-c1cccc(c1)C1(C)CC(=O)N(C)C(N)=N1
Show InChI InChI=1S/C19H21N3O2/c1-19(12-17(23)22(2)18(20)21-19)15-8-4-6-13(10-15)14-7-5-9-16(11-14)24-3/h4-11H,12H2,1-3H3,(H2,20,21)
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n/an/a 670n/an/an/an/an/an/a



AstraZeneca Pharmaceuticals LP

Curated by ChEMBL


Assay Description
Inhibition of BACE1 by SPR assay


J Med Chem 50: 5912-25 (2007)


Article DOI: 10.1021/jm070829p
BindingDB Entry DOI: 10.7270/Q2B27V0D
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM50226455
PNG
(2-amino-6-[2-(1,1'-biphenyl-3-yl)ethyl]-3,6-dimeth...)
Show SMILES CN1C(=O)CC(C)(CCc2cccc(c2)-c2ccccc2)N=C1N
Show InChI InChI=1S/C20H23N3O/c1-20(14-18(24)23(2)19(21)22-20)12-11-15-7-6-10-17(13-15)16-8-4-3-5-9-16/h3-10,13H,11-12,14H2,1-2H3,(H2,21,22)
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n/an/a 1.60E+3n/an/an/an/an/an/a



AstraZeneca Pharmaceuticals LP

Curated by ChEMBL


Assay Description
Inhibition of BACE1 by FRET assay


J Med Chem 50: 5912-25 (2007)


Article DOI: 10.1021/jm070829p
BindingDB Entry DOI: 10.7270/Q2B27V0D
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50226455
PNG
(2-amino-6-[2-(1,1'-biphenyl-3-yl)ethyl]-3,6-dimeth...)
Show SMILES CN1C(=O)CC(C)(CCc2cccc(c2)-c2ccccc2)N=C1N
Show InChI InChI=1S/C20H23N3O/c1-20(14-18(24)23(2)19(21)22-20)12-11-15-7-6-10-17(13-15)16-8-4-3-5-9-16/h3-10,13H,11-12,14H2,1-2H3,(H2,21,22)
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n/an/a 1.70E+3n/an/an/an/an/an/a



AstraZeneca Pharmaceuticals LP

Curated by ChEMBL


Assay Description
Inhibition of human full length BACE1 expressed in HEK293 cells


J Med Chem 50: 5912-25 (2007)


Article DOI: 10.1021/jm070829p
BindingDB Entry DOI: 10.7270/Q2B27V0D
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50226447
PNG
(2-amino-3,6-dimethyl-6-phenyl-5,6-dihydro-3H-pyrim...)
Show SMILES CN1C(=O)CC(C)(N=C1N)c1ccccc1
Show InChI InChI=1S/C12H15N3O/c1-12(9-6-4-3-5-7-9)8-10(16)15(2)11(13)14-12/h3-7H,8H2,1-2H3,(H2,13,14)
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n/an/a 2.00E+3n/an/an/an/an/an/a



AstraZeneca Pharmaceuticals LP

Curated by ChEMBL


Assay Description
Inhibition of BACE1 by FRET assay


J Med Chem 50: 5912-25 (2007)


Article DOI: 10.1021/jm070829p
BindingDB Entry DOI: 10.7270/Q2B27V0D
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50226440
PNG
(2-amino-6-(3,4-dichlorophenyl)-3,6-dimethyl-5,6-di...)
Show SMILES CN1C(N)=NC(C)(CC1=O)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C12H13Cl2N3O/c1-12(6-10(18)17(2)11(15)16-12)7-3-4-8(13)9(14)5-7/h3-5H,6H2,1-2H3,(H2,15,16)
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n/an/a 3.50E+3n/an/an/an/an/an/a



AstraZeneca Pharmaceuticals LP

Curated by ChEMBL


Assay Description
Inhibition of human full length BACE1 expressed in HEK293 cells


J Med Chem 50: 5912-25 (2007)


Article DOI: 10.1021/jm070829p
BindingDB Entry DOI: 10.7270/Q2B27V0D
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50226447
PNG
(2-amino-3,6-dimethyl-6-phenyl-5,6-dihydro-3H-pyrim...)
Show SMILES CN1C(=O)CC(C)(N=C1N)c1ccccc1
Show InChI InChI=1S/C12H15N3O/c1-12(9-6-4-3-5-7-9)8-10(16)15(2)11(13)14-12/h3-7H,8H2,1-2H3,(H2,13,14)
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n/an/a 3.80E+3n/an/an/an/an/an/a



AstraZeneca Pharmaceuticals LP

Curated by ChEMBL


Assay Description
Inhibition of BACE1 by IGEN assay


J Med Chem 50: 5912-25 (2007)


Article DOI: 10.1021/jm070829p
BindingDB Entry DOI: 10.7270/Q2B27V0D
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50226447
PNG
(2-amino-3,6-dimethyl-6-phenyl-5,6-dihydro-3H-pyrim...)
Show SMILES CN1C(=O)CC(C)(N=C1N)c1ccccc1
Show InChI InChI=1S/C12H15N3O/c1-12(9-6-4-3-5-7-9)8-10(16)15(2)11(13)14-12/h3-7H,8H2,1-2H3,(H2,13,14)
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n/an/a 3.80E+3n/an/an/an/an/an/a



AstraZeneca Pharmaceuticals LP

Curated by ChEMBL


Assay Description
Inhibition of human full length BACE1 expressed in HEK293 cells


J Med Chem 50: 5912-25 (2007)


Article DOI: 10.1021/jm070829p
BindingDB Entry DOI: 10.7270/Q2B27V0D
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50226453
PNG
(2-amino-6-[2-(3'-methoxy-1,1'-biphenyl-3-yl)ethyl]...)
Show SMILES COc1cccc(c1)-c1cccc(CCc2cc(=O)n(C)c(N)n2)c1
Show InChI InChI=1S/C20H21N3O2/c1-23-19(24)13-17(22-20(23)21)10-9-14-5-3-6-15(11-14)16-7-4-8-18(12-16)25-2/h3-8,11-13H,9-10H2,1-2H3,(H2,21,22)
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n/an/a 5.30E+3n/an/an/an/an/an/a



AstraZeneca Pharmaceuticals LP

Curated by ChEMBL


Assay Description
Inhibition of BACE1 by IGEN assay


J Med Chem 50: 5912-25 (2007)


Article DOI: 10.1021/jm070829p
BindingDB Entry DOI: 10.7270/Q2B27V0D
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50226453
PNG
(2-amino-6-[2-(3'-methoxy-1,1'-biphenyl-3-yl)ethyl]...)
Show SMILES COc1cccc(c1)-c1cccc(CCc2cc(=O)n(C)c(N)n2)c1
Show InChI InChI=1S/C20H21N3O2/c1-23-19(24)13-17(22-20(23)21)10-9-14-5-3-6-15(11-14)16-7-4-8-18(12-16)25-2/h3-8,11-13H,9-10H2,1-2H3,(H2,21,22)
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n/an/a 5.70E+3n/an/an/an/an/an/a



AstraZeneca Pharmaceuticals LP

Curated by ChEMBL


Assay Description
Inhibition of BACE1 by SPR assay


J Med Chem 50: 5912-25 (2007)


Article DOI: 10.1021/jm070829p
BindingDB Entry DOI: 10.7270/Q2B27V0D
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50226453
PNG
(2-amino-6-[2-(3'-methoxy-1,1'-biphenyl-3-yl)ethyl]...)
Show SMILES COc1cccc(c1)-c1cccc(CCc2cc(=O)n(C)c(N)n2)c1
Show InChI InChI=1S/C20H21N3O2/c1-23-19(24)13-17(22-20(23)21)10-9-14-5-3-6-15(11-14)16-7-4-8-18(12-16)25-2/h3-8,11-13H,9-10H2,1-2H3,(H2,21,22)
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n/an/a 5.90E+3n/an/an/an/an/an/a



AstraZeneca Pharmaceuticals LP

Curated by ChEMBL


Assay Description
Inhibition of BACE1 by FRET assay


J Med Chem 50: 5912-25 (2007)


Article DOI: 10.1021/jm070829p
BindingDB Entry DOI: 10.7270/Q2B27V0D
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50226440
PNG
(2-amino-6-(3,4-dichlorophenyl)-3,6-dimethyl-5,6-di...)
Show SMILES CN1C(N)=NC(C)(CC1=O)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C12H13Cl2N3O/c1-12(6-10(18)17(2)11(15)16-12)7-3-4-8(13)9(14)5-7/h3-5H,6H2,1-2H3,(H2,15,16)
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n/an/a 6.10E+3n/an/an/an/an/an/a



AstraZeneca Pharmaceuticals LP

Curated by ChEMBL


Assay Description
Inhibition of BACE1 by FRET assay


J Med Chem 50: 5912-25 (2007)


Article DOI: 10.1021/jm070829p
BindingDB Entry DOI: 10.7270/Q2B27V0D
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50226440
PNG
(2-amino-6-(3,4-dichlorophenyl)-3,6-dimethyl-5,6-di...)
Show SMILES CN1C(N)=NC(C)(CC1=O)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C12H13Cl2N3O/c1-12(6-10(18)17(2)11(15)16-12)7-3-4-8(13)9(14)5-7/h3-5H,6H2,1-2H3,(H2,15,16)
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n/an/a 7.50E+3n/an/an/an/an/an/a



AstraZeneca Pharmaceuticals LP

Curated by ChEMBL


Assay Description
Inhibition of BACE1 by SPR assay


J Med Chem 50: 5912-25 (2007)


Article DOI: 10.1021/jm070829p
BindingDB Entry DOI: 10.7270/Q2B27V0D
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50226443
PNG
(6-(2-(1H-indol-6-yl)ethyl)-2-amino-3-methylpyrimid...)
Show SMILES Cn1c(N)nc(CCc2ccc3cc[nH]c3c2)cc1=O
Show InChI InChI=1S/C15H16N4O/c1-19-14(20)9-12(18-15(19)16)5-3-10-2-4-11-6-7-17-13(11)8-10/h2,4,6-9,17H,3,5H2,1H3,(H2,16,18)
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n/an/a 1.60E+4n/an/an/an/an/an/a



AstraZeneca Pharmaceuticals LP

Curated by ChEMBL


Assay Description
Inhibition of BACE1 by SPR assay


J Med Chem 50: 5912-25 (2007)


Article DOI: 10.1021/jm070829p
BindingDB Entry DOI: 10.7270/Q2B27V0D
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50226457
PNG
(6-(3-(pyridin-3-yl)phenethyl)-2-amino-3-methylpyri...)
Show SMILES Cn1c(N)nc(CCc2cccc(c2)-c2cccnc2)cc1=O
Show InChI InChI=1S/C18H18N4O/c1-22-17(23)11-16(21-18(22)19)8-7-13-4-2-5-14(10-13)15-6-3-9-20-12-15/h2-6,9-12H,7-8H2,1H3,(H2,19,21)
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n/an/a 2.40E+4n/an/an/an/an/an/a



AstraZeneca Pharmaceuticals LP

Curated by ChEMBL


Assay Description
Inhibition of BACE1 by SPR assay


J Med Chem 50: 5912-25 (2007)


Article DOI: 10.1021/jm070829p
BindingDB Entry DOI: 10.7270/Q2B27V0D
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50226441
PNG
(2-amino-3-methyl-6-(2-(naphthalen-2-yl)ethyl)pyrim...)
Show SMILES Cn1c(N)nc(CCc2ccc3ccccc3c2)cc1=O
Show InChI InChI=1S/C17H17N3O/c1-20-16(21)11-15(19-17(20)18)9-7-12-6-8-13-4-2-3-5-14(13)10-12/h2-6,8,10-11H,7,9H2,1H3,(H2,18,19)
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n/an/a 2.70E+4n/an/an/an/an/an/a



AstraZeneca Pharmaceuticals LP

Curated by ChEMBL


Assay Description
Inhibition of BACE1 by IGEN assay


J Med Chem 50: 5912-25 (2007)


Article DOI: 10.1021/jm070829p
BindingDB Entry DOI: 10.7270/Q2B27V0D
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50226441
PNG
(2-amino-3-methyl-6-(2-(naphthalen-2-yl)ethyl)pyrim...)
Show SMILES Cn1c(N)nc(CCc2ccc3ccccc3c2)cc1=O
Show InChI InChI=1S/C17H17N3O/c1-20-16(21)11-15(19-17(20)18)9-7-12-6-8-13-4-2-3-5-14(13)10-12/h2-6,8,10-11H,7,9H2,1H3,(H2,18,19)
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n/an/a 2.80E+4n/an/an/an/an/an/a



AstraZeneca Pharmaceuticals LP

Curated by ChEMBL


Assay Description
Inhibition of BACE1 by SPR assay


J Med Chem 50: 5912-25 (2007)


Article DOI: 10.1021/jm070829p
BindingDB Entry DOI: 10.7270/Q2B27V0D
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50226449
PNG
(2-amino-6-[2-(1,1'-biphenyl-3-yl)ethyl]-3-methylpy...)
Show SMILES Cn1c(N)nc(CCc2cccc(c2)-c2ccccc2)cc1=O
Show InChI InChI=1S/C19H19N3O/c1-22-18(23)13-17(21-19(22)20)11-10-14-6-5-9-16(12-14)15-7-3-2-4-8-15/h2-9,12-13H,10-11H2,1H3,(H2,20,21)
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n/an/a 2.90E+4n/an/an/an/an/an/a



AstraZeneca Pharmaceuticals LP

Curated by ChEMBL


Assay Description
Inhibition of BACE1 by FRET assay


J Med Chem 50: 5912-25 (2007)


Article DOI: 10.1021/jm070829p
BindingDB Entry DOI: 10.7270/Q2B27V0D
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50226449
PNG
(2-amino-6-[2-(1,1'-biphenyl-3-yl)ethyl]-3-methylpy...)
Show SMILES Cn1c(N)nc(CCc2cccc(c2)-c2ccccc2)cc1=O
Show InChI InChI=1S/C19H19N3O/c1-22-18(23)13-17(21-19(22)20)11-10-14-6-5-9-16(12-14)15-7-3-2-4-8-15/h2-9,12-13H,10-11H2,1H3,(H2,20,21)
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n/an/a 3.00E+4n/an/an/an/an/an/a



AstraZeneca Pharmaceuticals LP

Curated by ChEMBL


Assay Description
Inhibition of BACE1 by IGEN assay


J Med Chem 50: 5912-25 (2007)


Article DOI: 10.1021/jm070829p
BindingDB Entry DOI: 10.7270/Q2B27V0D
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50226456
PNG
(2-amino-3,6-dimethyl-6-phenethyl-5,6-dihydropyrimi...)
Show SMILES CN1C(=O)CC(C)(CCc2ccccc2)N=C1N
Show InChI InChI=1S/C14H19N3O/c1-14(9-8-11-6-4-3-5-7-11)10-12(18)17(2)13(15)16-14/h3-7H,8-10H2,1-2H3,(H2,15,16)
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n/an/a 3.40E+4n/an/an/an/an/an/a



AstraZeneca Pharmaceuticals LP

Curated by ChEMBL


Assay Description
Inhibition of BACE1 by FRET assay


J Med Chem 50: 5912-25 (2007)


Article DOI: 10.1021/jm070829p
BindingDB Entry DOI: 10.7270/Q2B27V0D
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM50226450
PNG
((S)-2-amino-6-[2-(3'-methoxybiphenyl-3-yl)ethyl]-3...)
Show SMILES COc1cccc(c1)-c1cccc(CC[C@@]2(C)CC(=O)N(C)C(N)=N2)c1
Show InChI InChI=1S/C21H25N3O2/c1-21(14-19(25)24(2)20(22)23-21)11-10-15-6-4-7-16(12-15)17-8-5-9-18(13-17)26-3/h4-9,12-13H,10-11,14H2,1-3H3,(H2,22,23)/t21-/m0/s1
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n/an/a 3.50E+4n/an/an/an/an/an/a



AstraZeneca Pharmaceuticals LP

Curated by ChEMBL


Assay Description
Inhibition of BACE1 by FRET assay


J Med Chem 50: 5912-25 (2007)


Article DOI: 10.1021/jm070829p
BindingDB Entry DOI: 10.7270/Q2B27V0D
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50226441
PNG
(2-amino-3-methyl-6-(2-(naphthalen-2-yl)ethyl)pyrim...)
Show SMILES Cn1c(N)nc(CCc2ccc3ccccc3c2)cc1=O
Show InChI InChI=1S/C17H17N3O/c1-20-16(21)11-15(19-17(20)18)9-7-12-6-8-13-4-2-3-5-14(13)10-12/h2-6,8,10-11H,7,9H2,1H3,(H2,18,19)
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n/an/a 3.60E+4n/an/an/an/an/an/a



AstraZeneca Pharmaceuticals LP

Curated by ChEMBL


Assay Description
Inhibition of BACE1 by FRET assay


J Med Chem 50: 5912-25 (2007)


Article DOI: 10.1021/jm070829p
BindingDB Entry DOI: 10.7270/Q2B27V0D
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50226443
PNG
(6-(2-(1H-indol-6-yl)ethyl)-2-amino-3-methylpyrimid...)
Show SMILES Cn1c(N)nc(CCc2ccc3cc[nH]c3c2)cc1=O
Show InChI InChI=1S/C15H16N4O/c1-19-14(20)9-12(18-15(19)16)5-3-10-2-4-11-6-7-17-13(11)8-10/h2,4,6-9,17H,3,5H2,1H3,(H2,16,18)
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n/an/a 4.60E+4n/an/an/an/an/an/a



AstraZeneca Pharmaceuticals LP

Curated by ChEMBL


Assay Description
Inhibition of BACE1 by IGEN assay


J Med Chem 50: 5912-25 (2007)


Article DOI: 10.1021/jm070829p
BindingDB Entry DOI: 10.7270/Q2B27V0D
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50226444
PNG
(6-(3-(1H-pyrrol-2-yl)phenethyl)-2-amino-3-methylpy...)
Show SMILES Cn1c(N)nc(CCc2cccc(c2)-c2ccc[nH]2)cc1=O
Show InChI InChI=1S/C17H18N4O/c1-21-16(22)11-14(20-17(21)18)8-7-12-4-2-5-13(10-12)15-6-3-9-19-15/h2-6,9-11,19H,7-8H2,1H3,(H2,18,20)
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n/an/a 5.10E+4n/an/an/an/an/an/a



AstraZeneca Pharmaceuticals LP

Curated by ChEMBL


Assay Description
Inhibition of BACE1 by SPR assay


J Med Chem 50: 5912-25 (2007)


Article DOI: 10.1021/jm070829p
BindingDB Entry DOI: 10.7270/Q2B27V0D
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50226443
PNG
(6-(2-(1H-indol-6-yl)ethyl)-2-amino-3-methylpyrimid...)
Show SMILES Cn1c(N)nc(CCc2ccc3cc[nH]c3c2)cc1=O
Show InChI InChI=1S/C15H16N4O/c1-19-14(20)9-12(18-15(19)16)5-3-10-2-4-11-6-7-17-13(11)8-10/h2,4,6-9,17H,3,5H2,1H3,(H2,16,18)
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n/an/a 7.70E+4n/an/an/an/an/an/a



AstraZeneca Pharmaceuticals LP

Curated by ChEMBL


Assay Description
Inhibition of BACE1 by FRET assay


J Med Chem 50: 5912-25 (2007)


Article DOI: 10.1021/jm070829p
BindingDB Entry DOI: 10.7270/Q2B27V0D
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50226458
PNG
(2-amino-6-(3,4-dichlorophenyl)-6-methyl-5,6-dihydr...)
Show SMILES CC1(CC(=O)NC(N)=N1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C11H11Cl2N3O/c1-11(5-9(17)15-10(14)16-11)6-2-3-7(12)8(13)4-6/h2-4H,5H2,1H3,(H3,14,15,16,17)
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n/an/a 7.90E+4n/an/an/an/an/an/a



AstraZeneca Pharmaceuticals LP

Curated by ChEMBL


Assay Description
Inhibition of BACE1 by SPR assay


J Med Chem 50: 5912-25 (2007)


Article DOI: 10.1021/jm070829p
BindingDB Entry DOI: 10.7270/Q2B27V0D
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50226458
PNG
(2-amino-6-(3,4-dichlorophenyl)-6-methyl-5,6-dihydr...)
Show SMILES CC1(CC(=O)NC(N)=N1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C11H11Cl2N3O/c1-11(5-9(17)15-10(14)16-11)6-2-3-7(12)8(13)4-6/h2-4H,5H2,1H3,(H3,14,15,16,17)
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n/an/a 8.20E+4n/an/an/an/an/an/a



AstraZeneca Pharmaceuticals LP

Curated by ChEMBL


Assay Description
Inhibition of BACE1 by FRET assay


J Med Chem 50: 5912-25 (2007)


Article DOI: 10.1021/jm070829p
BindingDB Entry DOI: 10.7270/Q2B27V0D
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50226445
PNG
(2-amino-6-[2-(1H-indol-6-yl)ethyl]pyrimidin-4(3H)-...)
Show SMILES Nc1nc(CCc2ccc3cc[nH]c3c2)cc(=O)[nH]1
Show InChI InChI=1S/C14H14N4O/c15-14-17-11(8-13(19)18-14)4-2-9-1-3-10-5-6-16-12(10)7-9/h1,3,5-8,16H,2,4H2,(H3,15,17,18,19)
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n/an/a 8.60E+4n/an/an/an/an/an/a



AstraZeneca Pharmaceuticals LP

Curated by ChEMBL


Assay Description
Inhibition of BACE1 by SPR assay


J Med Chem 50: 5912-25 (2007)


Article DOI: 10.1021/jm070829p
BindingDB Entry DOI: 10.7270/Q2B27V0D
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM50226453
PNG
(2-amino-6-[2-(3'-methoxy-1,1'-biphenyl-3-yl)ethyl]...)
Show SMILES COc1cccc(c1)-c1cccc(CCc2cc(=O)n(C)c(N)n2)c1
Show InChI InChI=1S/C20H21N3O2/c1-23-19(24)13-17(22-20(23)21)10-9-14-5-3-6-15(11-14)16-7-4-8-18(12-16)25-2/h3-8,11-13H,9-10H2,1-2H3,(H2,21,22)
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n/an/a 9.10E+4n/an/an/an/an/an/a



AstraZeneca Pharmaceuticals LP

Curated by ChEMBL


Assay Description
Inhibition of human full length BACE1 expressed in HEK293 cells


J Med Chem 50: 5912-25 (2007)


Article DOI: 10.1021/jm070829p
BindingDB Entry DOI: 10.7270/Q2B27V0D
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50226442
PNG
(2-amino-6-(3'-methoxybiphenyl-3-yl)-3,6-dimethyl-5...)
Show SMILES COc1cccc(c1)-c1cccc(c1)C1(C)CC(=O)N(C)C(N)=N1
Show InChI InChI=1S/C19H21N3O2/c1-19(12-17(23)22(2)18(20)21-19)15-8-4-6-13(10-15)14-7-5-9-16(11-14)24-3/h4-11H,12H2,1-3H3,(H2,20,21)
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n/an/a 9.10E+4n/an/an/an/an/an/a



AstraZeneca Pharmaceuticals LP

Curated by ChEMBL


Assay Description
Inhibition of human full length BACE1 expressed in HEK293 cells


J Med Chem 50: 5912-25 (2007)


Article DOI: 10.1021/jm070829p
BindingDB Entry DOI: 10.7270/Q2B27V0D
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM50226444
PNG
(6-(3-(1H-pyrrol-2-yl)phenethyl)-2-amino-3-methylpy...)
Show SMILES Cn1c(N)nc(CCc2cccc(c2)-c2ccc[nH]2)cc1=O
Show InChI InChI=1S/C17H18N4O/c1-21-16(22)11-14(20-17(21)18)8-7-12-4-2-5-13(10-12)15-6-3-9-19-15/h2-6,9-11,19H,7-8H2,1H3,(H2,18,20)
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n/an/a 9.90E+4n/an/an/an/an/an/a



AstraZeneca Pharmaceuticals LP

Curated by ChEMBL


Assay Description
Inhibition of BACE1 by FRET assay


J Med Chem 50: 5912-25 (2007)


Article DOI: 10.1021/jm070829p
BindingDB Entry DOI: 10.7270/Q2B27V0D
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50226444
PNG
(6-(3-(1H-pyrrol-2-yl)phenethyl)-2-amino-3-methylpy...)
Show SMILES Cn1c(N)nc(CCc2cccc(c2)-c2ccc[nH]2)cc1=O
Show InChI InChI=1S/C17H18N4O/c1-21-16(22)11-14(20-17(21)18)8-7-12-4-2-5-13(10-12)15-6-3-9-19-15/h2-6,9-11,19H,7-8H2,1H3,(H2,18,20)
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n/an/a 1.20E+5n/an/an/an/an/an/a



AstraZeneca Pharmaceuticals LP

Curated by ChEMBL


Assay Description
Inhibition of BACE1 by IGEN assay


J Med Chem 50: 5912-25 (2007)


Article DOI: 10.1021/jm070829p
BindingDB Entry DOI: 10.7270/Q2B27V0D
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50226445
PNG
(2-amino-6-[2-(1H-indol-6-yl)ethyl]pyrimidin-4(3H)-...)
Show SMILES Nc1nc(CCc2ccc3cc[nH]c3c2)cc(=O)[nH]1
Show InChI InChI=1S/C14H14N4O/c15-14-17-11(8-13(19)18-14)4-2-9-1-3-10-5-6-16-12(10)7-9/h1,3,5-8,16H,2,4H2,(H3,15,17,18,19)
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n/an/a 1.30E+5n/an/an/an/an/an/a



AstraZeneca Pharmaceuticals LP

Curated by ChEMBL


Assay Description
Inhibition of BACE1 by FRET assay


J Med Chem 50: 5912-25 (2007)


Article DOI: 10.1021/jm070829p
BindingDB Entry DOI: 10.7270/Q2B27V0D
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM50226452
PNG
(2-amino-6-methyl-6-phenyl-5,6-dihydropyrimidin-4(3...)
Show SMILES CC1(CC(=O)NC(N)=N1)c1ccccc1
Show InChI InChI=1S/C11H13N3O/c1-11(8-5-3-2-4-6-8)7-9(15)13-10(12)14-11/h2-6H,7H2,1H3,(H3,12,13,14,15)
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n/an/a 1.40E+5n/an/an/an/an/an/a



AstraZeneca Pharmaceuticals LP

Curated by ChEMBL


Assay Description
Inhibition of BACE1 by SPR assay


J Med Chem 50: 5912-25 (2007)


Article DOI: 10.1021/jm070829p
BindingDB Entry DOI: 10.7270/Q2B27V0D
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50226446
PNG
(2-amino-3-methyl-6-phenethyl-3H-pyrimidin-4-one | ...)
Show SMILES Cn1c(N)nc(CCc2ccccc2)cc1=O
Show InChI InChI=1S/C13H15N3O/c1-16-12(17)9-11(15-13(16)14)8-7-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H2,14,15)
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n/an/a 1.50E+5n/an/an/an/an/an/a



AstraZeneca Pharmaceuticals LP

Curated by ChEMBL


Assay Description
Inhibition of BACE1 by IGEN assay


J Med Chem 50: 5912-25 (2007)


Article DOI: 10.1021/jm070829p
BindingDB Entry DOI: 10.7270/Q2B27V0D
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50226446
PNG
(2-amino-3-methyl-6-phenethyl-3H-pyrimidin-4-one | ...)
Show SMILES Cn1c(N)nc(CCc2ccccc2)cc1=O
Show InChI InChI=1S/C13H15N3O/c1-16-12(17)9-11(15-13(16)14)8-7-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H2,14,15)
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n/an/a 1.80E+5n/an/an/an/an/an/a



AstraZeneca Pharmaceuticals LP

Curated by ChEMBL


Assay Description
Inhibition of BACE1 by SPR assay


J Med Chem 50: 5912-25 (2007)


Article DOI: 10.1021/jm070829p
BindingDB Entry DOI: 10.7270/Q2B27V0D
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50226457
PNG
(6-(3-(pyridin-3-yl)phenethyl)-2-amino-3-methylpyri...)
Show SMILES Cn1c(N)nc(CCc2cccc(c2)-c2cccnc2)cc1=O
Show InChI InChI=1S/C18H18N4O/c1-22-17(23)11-16(21-18(22)19)8-7-13-4-2-5-14(10-13)15-6-3-9-20-12-15/h2-6,9-12H,7-8H2,1H3,(H2,19,21)
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n/an/a 1.90E+5n/an/an/an/an/an/a



AstraZeneca Pharmaceuticals LP

Curated by ChEMBL


Assay Description
Inhibition of BACE1 by IGEN assay


J Med Chem 50: 5912-25 (2007)


Article DOI: 10.1021/jm070829p
BindingDB Entry DOI: 10.7270/Q2B27V0D
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50226452
PNG
(2-amino-6-methyl-6-phenyl-5,6-dihydropyrimidin-4(3...)
Show SMILES CC1(CC(=O)NC(N)=N1)c1ccccc1
Show InChI InChI=1S/C11H13N3O/c1-11(8-5-3-2-4-6-8)7-9(15)13-10(12)14-11/h2-6H,7H2,1H3,(H3,12,13,14,15)
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n/an/a 1.90E+5n/an/an/an/an/an/a



AstraZeneca Pharmaceuticals LP

Curated by ChEMBL


Assay Description
Inhibition of BACE1 by FRET assay


J Med Chem 50: 5912-25 (2007)


Article DOI: 10.1021/jm070829p
BindingDB Entry DOI: 10.7270/Q2B27V0D
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50226446
PNG
(2-amino-3-methyl-6-phenethyl-3H-pyrimidin-4-one | ...)
Show SMILES Cn1c(N)nc(CCc2ccccc2)cc1=O
Show InChI InChI=1S/C13H15N3O/c1-16-12(17)9-11(15-13(16)14)8-7-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H2,14,15)
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n/an/a 2.20E+5n/an/an/an/an/an/a



AstraZeneca Pharmaceuticals LP

Curated by ChEMBL


Assay Description
Inhibition of BACE1 by FRET assay


J Med Chem 50: 5912-25 (2007)


Article DOI: 10.1021/jm070829p
BindingDB Entry DOI: 10.7270/Q2B27V0D
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50226451
PNG
(2-amino-6-(3,4-dichlorophenyl)-5,6-dihydropyrimidi...)
Show SMILES NC1=NC(CC(=O)N1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C10H9Cl2N3O/c11-6-2-1-5(3-7(6)12)8-4-9(16)15-10(13)14-8/h1-3,8H,4H2,(H3,13,14,15,16)
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n/an/a 4.80E+5n/an/an/an/an/an/a



AstraZeneca Pharmaceuticals LP

Curated by ChEMBL


Assay Description
Inhibition of BACE1 by SPR assay


J Med Chem 50: 5912-25 (2007)


Article DOI: 10.1021/jm070829p
BindingDB Entry DOI: 10.7270/Q2B27V0D
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%