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Compile Data Set for Download or QSAR

Found 46 hits Enz. Inhib. hit(s) with all data for entry = 50031021   
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 2


(Homo sapiens (Human))
BDBM50305468
PNG
(CHEMBL590829 | N-(3-(2-amino-4-cyclohexyl-1-methyl...)
Show SMILES CN1C(N)=NC(C2CCCCC2)(C1=O)c1cccc(NC(=O)c2ccco2)c1 |c:3|
Show InChI InChI=1S/C21H24N4O3/c1-25-19(27)21(24-20(25)22,14-7-3-2-4-8-14)15-9-5-10-16(13-15)23-18(26)17-11-6-12-28-17/h5-6,9-14H,2-4,7-8H2,1H3,(H2,22,24)(H,23,26)
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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of human BACE2 by FRET assay


Bioorg Med Chem Lett 20: 632-5 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.052
BindingDB Entry DOI: 10.7270/Q20Z73BN
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM50305469
PNG
(CHEMBL590830 | N-(3-(2-amino-4-cyclohexyl-1-methyl...)
Show SMILES CN1C(N)=NC(C2CCCCC2)(C1=O)c1cccc(NC(=O)c2occc2C)c1 |c:3|
Show InChI InChI=1S/C22H26N4O3/c1-14-11-12-29-18(14)19(27)24-17-10-6-9-16(13-17)22(15-7-4-3-5-8-15)20(28)26(2)21(23)25-22/h6,9-13,15H,3-5,7-8H2,1-2H3,(H2,23,25)(H,24,27)
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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of human BACE2 by FRET assay


Bioorg Med Chem Lett 20: 632-5 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.052
BindingDB Entry DOI: 10.7270/Q20Z73BN
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50305469
PNG
(CHEMBL590830 | N-(3-(2-amino-4-cyclohexyl-1-methyl...)
Show SMILES CN1C(N)=NC(C2CCCCC2)(C1=O)c1cccc(NC(=O)c2occc2C)c1 |c:3|
Show InChI InChI=1S/C22H26N4O3/c1-14-11-12-29-18(14)19(27)24-17-10-6-9-16(13-17)22(15-7-4-3-5-8-15)20(28)26(2)21(23)25-22/h6,9-13,15H,3-5,7-8H2,1-2H3,(H2,23,25)(H,24,27)
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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 by FRET assay


Bioorg Med Chem Lett 20: 632-5 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.052
BindingDB Entry DOI: 10.7270/Q20Z73BN
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM50305472
PNG
(CHEMBL589614 | N-(3-(2-amino-4-cyclohexyl-1-methyl...)
Show SMILES COCC(=O)Nc1cccc(c1)C1(N=C(N)N(C)C1=O)C1CCCCC1 |t:14|
Show InChI InChI=1S/C19H26N4O3/c1-23-17(25)19(22-18(23)20,13-7-4-3-5-8-13)14-9-6-10-15(11-14)21-16(24)12-26-2/h6,9-11,13H,3-5,7-8,12H2,1-2H3,(H2,20,22)(H,21,24)
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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of human BACE2 by FRET assay


Bioorg Med Chem Lett 20: 632-5 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.052
BindingDB Entry DOI: 10.7270/Q20Z73BN
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50305468
PNG
(CHEMBL590829 | N-(3-(2-amino-4-cyclohexyl-1-methyl...)
Show SMILES CN1C(N)=NC(C2CCCCC2)(C1=O)c1cccc(NC(=O)c2ccco2)c1 |c:3|
Show InChI InChI=1S/C21H24N4O3/c1-25-19(27)21(24-20(25)22,14-7-3-2-4-8-14)15-9-5-10-16(13-15)23-18(26)17-11-6-12-28-17/h5-6,9-14H,2-4,7-8H2,1H3,(H2,22,24)(H,23,26)
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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 by FRET assay


Bioorg Med Chem Lett 20: 632-5 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.052
BindingDB Entry DOI: 10.7270/Q20Z73BN
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM50305478
PNG
(4-((2-amino-4-cyclohexyl-5-oxo-4-phenyl-4,5-dihydr...)
Show SMILES NC1=NC(C2CCCCC2)(C(=O)N1C[C@H]1CC[C@@H](CC1)C(O)=O)c1ccccc1 |r,wU:14.15,wD:17.22,t:1,(23.53,3.34,;24.5,2.14,;24.09,.65,;25.38,-.19,;26.71,-.96,;26.7,-2.49,;28.03,-3.26,;29.36,-2.5,;29.36,-.96,;28.03,-.19,;26.58,.77,;28.07,.37,;26.03,2.21,;26.82,3.54,;28.36,3.52,;29.14,4.84,;30.69,4.81,;31.44,3.47,;30.64,2.15,;29.11,2.17,;32.98,3.45,;33.73,2.1,;33.77,4.77,;24.04,-.95,;22.71,-.16,;21.37,-.92,;21.36,-2.46,;22.7,-3.24,;24.03,-2.48,)|
Show InChI InChI=1S/C23H31N3O3/c24-22-25-23(18-7-3-1-4-8-18,19-9-5-2-6-10-19)21(29)26(22)15-16-11-13-17(14-12-16)20(27)28/h1,3-4,7-8,16-17,19H,2,5-6,9-15H2,(H2,24,25)(H,27,28)/t16-,17-,23?
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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of human BACE2 by FRET assay


Bioorg Med Chem Lett 20: 632-5 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.052
BindingDB Entry DOI: 10.7270/Q20Z73BN
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM50305481
PNG
(2-amino-4-cyclohexyl-4-phenyl-1-((tetrahydrofuran-...)
Show SMILES NC1=NC(C2CCCCC2)(C(=O)N1CC1CCCO1)c1ccccc1 |t:1|
Show InChI InChI=1S/C20H27N3O2/c21-19-22-20(15-8-3-1-4-9-15,16-10-5-2-6-11-16)18(24)23(19)14-17-12-7-13-25-17/h1,3-4,8-9,16-17H,2,5-7,10-14H2,(H2,21,22)
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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of human BACE2 by FRET assay


Bioorg Med Chem Lett 20: 632-5 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.052
BindingDB Entry DOI: 10.7270/Q20Z73BN
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM50305470
PNG
(CHEMBL591070 | N-(3-(2-amino-4-cyclohexyl-1-methyl...)
Show SMILES CN1C(N)=NC(C2CCCCC2)(C1=O)c1cccc(NC(=O)c2cccn2C)c1 |c:3|
Show InChI InChI=1S/C22H27N5O2/c1-26-13-7-12-18(26)19(28)24-17-11-6-10-16(14-17)22(15-8-4-3-5-9-15)20(29)27(2)21(23)25-22/h6-7,10-15H,3-5,8-9H2,1-2H3,(H2,23,25)(H,24,28)
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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of human BACE2 by FRET assay


Bioorg Med Chem Lett 20: 632-5 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.052
BindingDB Entry DOI: 10.7270/Q20Z73BN
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50305472
PNG
(CHEMBL589614 | N-(3-(2-amino-4-cyclohexyl-1-methyl...)
Show SMILES COCC(=O)Nc1cccc(c1)C1(N=C(N)N(C)C1=O)C1CCCCC1 |t:14|
Show InChI InChI=1S/C19H26N4O3/c1-23-17(25)19(22-18(23)20,13-7-4-3-5-8-13)14-9-6-10-15(11-14)21-16(24)12-26-2/h6,9-11,13H,3-5,7-8,12H2,1-2H3,(H2,20,22)(H,21,24)
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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 by FRET assay


Bioorg Med Chem Lett 20: 632-5 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.052
BindingDB Entry DOI: 10.7270/Q20Z73BN
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM50305476
PNG
(2-amino-4-cyclohexyl-1-hexyl-4-phenyl-1H-imidazol-...)
Show SMILES CCCCCCN1C(N)=NC(C2CCCCC2)(C1=O)c1ccccc1 |c:8|
Show InChI InChI=1S/C21H31N3O/c1-2-3-4-11-16-24-19(25)21(23-20(24)22,17-12-7-5-8-13-17)18-14-9-6-10-15-18/h5,7-8,12-13,18H,2-4,6,9-11,14-16H2,1H3,(H2,22,23)
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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of human BACE2 by FRET assay


Bioorg Med Chem Lett 20: 632-5 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.052
BindingDB Entry DOI: 10.7270/Q20Z73BN
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM50305477
PNG
(6-(2-amino-4-cyclohexyl-5-oxo-4-phenyl-4,5-dihydro...)
Show SMILES NC1=NC(C2CCCCC2)(C(=O)N1CCCCCC(O)=O)c1ccccc1 |t:1|
Show InChI InChI=1S/C21H29N3O3/c22-20-23-21(16-10-4-1-5-11-16,17-12-6-2-7-13-17)19(27)24(20)15-9-3-8-14-18(25)26/h1,4-5,10-11,17H,2-3,6-9,12-15H2,(H2,22,23)(H,25,26)
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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of human BACE2 by FRET assay


Bioorg Med Chem Lett 20: 632-5 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.052
BindingDB Entry DOI: 10.7270/Q20Z73BN
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50305475
PNG
(CHEMBL605518 | N-(3-(2-amino-4-cyclohexyl-1-methyl...)
Show SMILES CN1C(N)=NC(C2CCCCC2)(C1=O)c1cccc(NC(=O)c2ccc3OCOc3c2)c1 |c:3|
Show InChI InChI=1S/C24H26N4O4/c1-28-22(30)24(27-23(28)25,16-6-3-2-4-7-16)17-8-5-9-18(13-17)26-21(29)15-10-11-19-20(12-15)32-14-31-19/h5,8-13,16H,2-4,6-7,14H2,1H3,(H2,25,27)(H,26,29)
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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 by FRET assay


Bioorg Med Chem Lett 20: 632-5 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.052
BindingDB Entry DOI: 10.7270/Q20Z73BN
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50305478
PNG
(4-((2-amino-4-cyclohexyl-5-oxo-4-phenyl-4,5-dihydr...)
Show SMILES NC1=NC(C2CCCCC2)(C(=O)N1C[C@H]1CC[C@@H](CC1)C(O)=O)c1ccccc1 |r,wU:14.15,wD:17.22,t:1,(23.53,3.34,;24.5,2.14,;24.09,.65,;25.38,-.19,;26.71,-.96,;26.7,-2.49,;28.03,-3.26,;29.36,-2.5,;29.36,-.96,;28.03,-.19,;26.58,.77,;28.07,.37,;26.03,2.21,;26.82,3.54,;28.36,3.52,;29.14,4.84,;30.69,4.81,;31.44,3.47,;30.64,2.15,;29.11,2.17,;32.98,3.45,;33.73,2.1,;33.77,4.77,;24.04,-.95,;22.71,-.16,;21.37,-.92,;21.36,-2.46,;22.7,-3.24,;24.03,-2.48,)|
Show InChI InChI=1S/C23H31N3O3/c24-22-25-23(18-7-3-1-4-8-18,19-9-5-2-6-10-19)21(29)26(22)15-16-11-13-17(14-12-16)20(27)28/h1,3-4,7-8,16-17,19H,2,5-6,9-15H2,(H2,24,25)(H,27,28)/t16-,17-,23?
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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 by FRET assay


Bioorg Med Chem Lett 20: 632-5 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.052
BindingDB Entry DOI: 10.7270/Q20Z73BN
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM50305480
PNG
(2-amino-4-cyclohexyl-1-(3,5-difluorobenzyl)-4-phen...)
Show SMILES NC1=NC(C2CCCCC2)(C(=O)N1Cc1cc(F)cc(F)c1)c1ccccc1 |t:1|
Show InChI InChI=1S/C22H23F2N3O/c23-18-11-15(12-19(24)13-18)14-27-20(28)22(26-21(27)25,16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1,3-4,7-8,11-13,17H,2,5-6,9-10,14H2,(H2,25,26)
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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of human BACE2 by FRET assay


Bioorg Med Chem Lett 20: 632-5 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.052
BindingDB Entry DOI: 10.7270/Q20Z73BN
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM50305474
PNG
(CHEMBL594896 | N-(3-(2-amino-4-cyclohexyl-1-methyl...)
Show SMILES COc1cccc(c1)C(=O)Nc1cccc(c1)C1(N=C(N)N(C)C1=O)C1CCCCC1 |t:20|
Show InChI InChI=1S/C24H28N4O3/c1-28-22(30)24(27-23(28)25,17-9-4-3-5-10-17)18-11-7-12-19(15-18)26-21(29)16-8-6-13-20(14-16)31-2/h6-8,11-15,17H,3-5,9-10H2,1-2H3,(H2,25,27)(H,26,29)
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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of human BACE2 by FRET assay


Bioorg Med Chem Lett 20: 632-5 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.052
BindingDB Entry DOI: 10.7270/Q20Z73BN
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM50305471
PNG
(CHEMBL595302 | N-(3-(2-amino-4-cyclohexyl-1-methyl...)
Show SMILES CCCC(=O)Nc1cccc(c1)C1(N=C(N)N(C)C1=O)C1CCCCC1 |t:14|
Show InChI InChI=1S/C20H28N4O2/c1-3-8-17(25)22-16-12-7-11-15(13-16)20(14-9-5-4-6-10-14)18(26)24(2)19(21)23-20/h7,11-14H,3-6,8-10H2,1-2H3,(H2,21,23)(H,22,25)
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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of human BACE2 by FRET assay


Bioorg Med Chem Lett 20: 632-5 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.052
BindingDB Entry DOI: 10.7270/Q20Z73BN
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM50305467
PNG
(2-amino-4-cyclohexyl-1-methyl-4-phenyl-1H-imidazol...)
Show SMILES CN1C(N)=NC(C2CCCCC2)(C1=O)c1ccccc1 |c:3|
Show InChI InChI=1S/C16H21N3O/c1-19-14(20)16(18-15(19)17,12-8-4-2-5-9-12)13-10-6-3-7-11-13/h2,4-5,8-9,13H,3,6-7,10-11H2,1H3,(H2,17,18)
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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of human BACE2 by FRET assay


Bioorg Med Chem Lett 20: 632-5 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.052
BindingDB Entry DOI: 10.7270/Q20Z73BN
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM50305483
PNG
(2-amino-4,4-dicyclohexyl-1-methyl-1H-imidazol-5(4H...)
Show SMILES CN1C(N)=NC(C2CCCCC2)(C2CCCCC2)C1=O |c:3|
Show InChI InChI=1S/C16H27N3O/c1-19-14(20)16(18-15(19)17,12-8-4-2-5-9-12)13-10-6-3-7-11-13/h12-13H,2-11H2,1H3,(H2,17,18)
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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of human BACE2 by FRET assay


Bioorg Med Chem Lett 20: 632-5 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.052
BindingDB Entry DOI: 10.7270/Q20Z73BN
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM50305479
PNG
(2-amino-1-benzyl-4-cyclohexyl-4-phenyl-1H-imidazol...)
Show SMILES NC1=NC(C2CCCCC2)(C(=O)N1Cc1ccccc1)c1ccccc1 |t:1|
Show InChI InChI=1S/C22H25N3O/c23-21-24-22(18-12-6-2-7-13-18,19-14-8-3-9-15-19)20(26)25(21)16-17-10-4-1-5-11-17/h1-2,4-7,10-13,19H,3,8-9,14-16H2,(H2,23,24)
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n/an/a 570n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of human BACE2 by FRET assay


Bioorg Med Chem Lett 20: 632-5 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.052
BindingDB Entry DOI: 10.7270/Q20Z73BN
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50231481
PNG
(3-bromo-N-(4-(1-(2-guanidino-2-oxoethyl)-5-phenyl-...)
Show SMILES NC(=N)NC(=O)Cn1c(ccc1-c1ccc(NC(=O)c2cccc(Br)c2)cc1)-c1ccccc1
Show InChI InChI=1S/C26H22BrN5O2/c27-20-8-4-7-19(15-20)25(34)30-21-11-9-18(10-12-21)23-14-13-22(17-5-2-1-3-6-17)32(23)16-24(33)31-26(28)29/h1-15H,16H2,(H,30,34)(H4,28,29,31,33)
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n/an/a 600n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 by FRET assay


Bioorg Med Chem Lett 20: 632-5 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.052
BindingDB Entry DOI: 10.7270/Q20Z73BN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 2


(Homo sapiens (Human))
BDBM50300229
PNG
(1-methyl-4,4-diphenyl-4,5-dihydro-1H-imidazol-2-am...)
Show SMILES CN1C(N)=NC(C1=O)(c1ccccc1)c1ccccc1 |c:3|
Show InChI InChI=1S/C16H15N3O/c1-19-14(20)16(18-15(19)17,12-8-4-2-5-9-12)13-10-6-3-7-11-13/h2-11H,1H3,(H2,17,18)
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n/an/a 770n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of human BACE2 by FRET assay


Bioorg Med Chem Lett 20: 632-5 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.052
BindingDB Entry DOI: 10.7270/Q20Z73BN
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50305470
PNG
(CHEMBL591070 | N-(3-(2-amino-4-cyclohexyl-1-methyl...)
Show SMILES CN1C(N)=NC(C2CCCCC2)(C1=O)c1cccc(NC(=O)c2cccn2C)c1 |c:3|
Show InChI InChI=1S/C22H27N5O2/c1-26-13-7-12-18(26)19(28)24-17-11-6-10-16(14-17)22(15-8-4-3-5-9-15)20(29)27(2)21(23)25-22/h6-7,10-15H,3-5,8-9H2,1-2H3,(H2,23,25)(H,24,28)
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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 by FRET assay


Bioorg Med Chem Lett 20: 632-5 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.052
BindingDB Entry DOI: 10.7270/Q20Z73BN
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50305477
PNG
(6-(2-amino-4-cyclohexyl-5-oxo-4-phenyl-4,5-dihydro...)
Show SMILES NC1=NC(C2CCCCC2)(C(=O)N1CCCCCC(O)=O)c1ccccc1 |t:1|
Show InChI InChI=1S/C21H29N3O3/c22-20-23-21(16-10-4-1-5-11-16,17-12-6-2-7-13-17)19(27)24(20)15-9-3-8-14-18(25)26/h1,4-5,10-11,17H,2-3,6-9,12-15H2,(H2,22,23)(H,25,26)
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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 by FRET assay


Bioorg Med Chem Lett 20: 632-5 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.052
BindingDB Entry DOI: 10.7270/Q20Z73BN
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50305467
PNG
(2-amino-4-cyclohexyl-1-methyl-4-phenyl-1H-imidazol...)
Show SMILES CN1C(N)=NC(C2CCCCC2)(C1=O)c1ccccc1 |c:3|
Show InChI InChI=1S/C16H21N3O/c1-19-14(20)16(18-15(19)17,12-8-4-2-5-9-12)13-10-6-3-7-11-13/h2,4-5,8-9,13H,3,6-7,10-11H2,1H3,(H2,17,18)
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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 by FRET assay


Bioorg Med Chem Lett 20: 632-5 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.052
BindingDB Entry DOI: 10.7270/Q20Z73BN
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50305481
PNG
(2-amino-4-cyclohexyl-4-phenyl-1-((tetrahydrofuran-...)
Show SMILES NC1=NC(C2CCCCC2)(C(=O)N1CC1CCCO1)c1ccccc1 |t:1|
Show InChI InChI=1S/C20H27N3O2/c21-19-22-20(15-8-3-1-4-9-15,16-10-5-2-6-11-16)18(24)23(19)14-17-12-7-13-25-17/h1,3-4,8-9,16-17H,2,5-7,10-14H2,(H2,21,22)
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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 by FRET assay


Bioorg Med Chem Lett 20: 632-5 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.052
BindingDB Entry DOI: 10.7270/Q20Z73BN
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50305480
PNG
(2-amino-4-cyclohexyl-1-(3,5-difluorobenzyl)-4-phen...)
Show SMILES NC1=NC(C2CCCCC2)(C(=O)N1Cc1cc(F)cc(F)c1)c1ccccc1 |t:1|
Show InChI InChI=1S/C22H23F2N3O/c23-18-11-15(12-19(24)13-18)14-27-20(28)22(26-21(27)25,16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1,3-4,7-8,11-13,17H,2,5-6,9-10,14H2,(H2,25,26)
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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 by FRET assay


Bioorg Med Chem Lett 20: 632-5 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.052
BindingDB Entry DOI: 10.7270/Q20Z73BN
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50305483
PNG
(2-amino-4,4-dicyclohexyl-1-methyl-1H-imidazol-5(4H...)
Show SMILES CN1C(N)=NC(C2CCCCC2)(C2CCCCC2)C1=O |c:3|
Show InChI InChI=1S/C16H27N3O/c1-19-14(20)16(18-15(19)17,12-8-4-2-5-9-12)13-10-6-3-7-11-13/h12-13H,2-11H2,1H3,(H2,17,18)
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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 by FRET assay


Bioorg Med Chem Lett 20: 632-5 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.052
BindingDB Entry DOI: 10.7270/Q20Z73BN
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM50305475
PNG
(CHEMBL605518 | N-(3-(2-amino-4-cyclohexyl-1-methyl...)
Show SMILES CN1C(N)=NC(C2CCCCC2)(C1=O)c1cccc(NC(=O)c2ccc3OCOc3c2)c1 |c:3|
Show InChI InChI=1S/C24H26N4O4/c1-28-22(30)24(27-23(28)25,16-6-3-2-4-7-16)17-8-5-9-18(13-17)26-21(29)15-10-11-19-20(12-15)32-14-31-19/h5,8-13,16H,2-4,6-7,14H2,1H3,(H2,25,27)(H,26,29)
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n/an/a 1.15E+3n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of human BACE2 by FRET assay


Bioorg Med Chem Lett 20: 632-5 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.052
BindingDB Entry DOI: 10.7270/Q20Z73BN
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50305479
PNG
(2-amino-1-benzyl-4-cyclohexyl-4-phenyl-1H-imidazol...)
Show SMILES NC1=NC(C2CCCCC2)(C(=O)N1Cc1ccccc1)c1ccccc1 |t:1|
Show InChI InChI=1S/C22H25N3O/c23-21-24-22(18-12-6-2-7-13-18,19-14-8-3-9-15-19)20(26)25(21)16-17-10-4-1-5-11-17/h1-2,4-7,10-13,19H,3,8-9,14-16H2,(H2,23,24)
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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 by FRET assay


Bioorg Med Chem Lett 20: 632-5 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.052
BindingDB Entry DOI: 10.7270/Q20Z73BN
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50305474
PNG
(CHEMBL594896 | N-(3-(2-amino-4-cyclohexyl-1-methyl...)
Show SMILES COc1cccc(c1)C(=O)Nc1cccc(c1)C1(N=C(N)N(C)C1=O)C1CCCCC1 |t:20|
Show InChI InChI=1S/C24H28N4O3/c1-28-22(30)24(27-23(28)25,17-9-4-3-5-10-17)18-11-7-12-19(15-18)26-21(29)16-8-6-13-20(14-16)31-2/h6-8,11-15,17H,3-5,9-10H2,1-2H3,(H2,25,27)(H,26,29)
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n/an/a 1.36E+3n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 by FRET assay


Bioorg Med Chem Lett 20: 632-5 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.052
BindingDB Entry DOI: 10.7270/Q20Z73BN
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50305476
PNG
(2-amino-4-cyclohexyl-1-hexyl-4-phenyl-1H-imidazol-...)
Show SMILES CCCCCCN1C(N)=NC(C2CCCCC2)(C1=O)c1ccccc1 |c:8|
Show InChI InChI=1S/C21H31N3O/c1-2-3-4-11-16-24-19(25)21(23-20(24)22,17-12-7-5-8-13-17)18-14-9-6-10-15-18/h5,7-8,12-13,18H,2-4,6,9-11,14-16H2,1H3,(H2,22,23)
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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 by FRET assay


Bioorg Med Chem Lett 20: 632-5 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.052
BindingDB Entry DOI: 10.7270/Q20Z73BN
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM50305482
PNG
(2-amino-4-cyclohexyl-1-(3-hydroxypropyl)-4-phenyl-...)
Show SMILES NC1=NC(C2CCCCC2)(C(=O)N1CCCO)c1ccccc1 |t:1|
Show InChI InChI=1S/C18H25N3O2/c19-17-20-18(14-8-3-1-4-9-14,15-10-5-2-6-11-15)16(23)21(17)12-7-13-22/h1,3-4,8-9,15,22H,2,5-7,10-13H2,(H2,19,20)
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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of human BACE2 by FRET assay


Bioorg Med Chem Lett 20: 632-5 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.052
BindingDB Entry DOI: 10.7270/Q20Z73BN
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM50305473
PNG
(CHEMBL594656 | N-(3-(2-amino-4-cyclohexyl-1-methyl...)
Show SMILES COCCC(=O)Nc1cccc(c1)C1(N=C(N)N(C)C1=O)C1CCCCC1 |t:15|
Show InChI InChI=1S/C20H28N4O3/c1-24-18(26)20(23-19(24)21,14-7-4-3-5-8-14)15-9-6-10-16(13-15)22-17(25)11-12-27-2/h6,9-10,13-14H,3-5,7-8,11-12H2,1-2H3,(H2,21,23)(H,22,25)
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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of human BACE2 by FRET assay


Bioorg Med Chem Lett 20: 632-5 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.052
BindingDB Entry DOI: 10.7270/Q20Z73BN
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50305471
PNG
(CHEMBL595302 | N-(3-(2-amino-4-cyclohexyl-1-methyl...)
Show SMILES CCCC(=O)Nc1cccc(c1)C1(N=C(N)N(C)C1=O)C1CCCCC1 |t:14|
Show InChI InChI=1S/C20H28N4O2/c1-3-8-17(25)22-16-12-7-11-15(13-16)20(14-9-5-4-6-10-14)18(26)24(2)19(21)23-20/h7,11-14H,3-6,8-10H2,1-2H3,(H2,21,23)(H,22,25)
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n/an/a 2.85E+3n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 by FRET assay


Bioorg Med Chem Lett 20: 632-5 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.052
BindingDB Entry DOI: 10.7270/Q20Z73BN
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50300229
PNG
(1-methyl-4,4-diphenyl-4,5-dihydro-1H-imidazol-2-am...)
Show SMILES CN1C(N)=NC(C1=O)(c1ccccc1)c1ccccc1 |c:3|
Show InChI InChI=1S/C16H15N3O/c1-19-14(20)16(18-15(19)17,12-8-4-2-5-9-12)13-10-6-3-7-11-13/h2-11H,1H3,(H2,17,18)
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n/an/a 3.40E+3n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 by FRET assay


Bioorg Med Chem Lett 20: 632-5 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.052
BindingDB Entry DOI: 10.7270/Q20Z73BN
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16751
PNG
((N-(diaminomethylene)-2,4-diphenyl-1H-pyrrole-1-ac...)
Show SMILES NC(=N)NC(=O)Cn1c(ccc1-c1ccccc1)-c1ccccc1
Show InChI InChI=1S/C19H18N4O/c20-19(21)22-18(24)13-23-16(14-7-3-1-4-8-14)11-12-17(23)15-9-5-2-6-10-15/h1-12H,13H2,(H4,20,21,22,24)
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n/an/a 3.70E+3n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 by FRET assay


Bioorg Med Chem Lett 20: 632-5 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.052
BindingDB Entry DOI: 10.7270/Q20Z73BN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM50305473
PNG
(CHEMBL594656 | N-(3-(2-amino-4-cyclohexyl-1-methyl...)
Show SMILES COCCC(=O)Nc1cccc(c1)C1(N=C(N)N(C)C1=O)C1CCCCC1 |t:15|
Show InChI InChI=1S/C20H28N4O3/c1-24-18(26)20(23-19(24)21,14-7-4-3-5-8-14)15-9-6-10-16(13-15)22-17(25)11-12-27-2/h6,9-10,13-14H,3-5,7-8,11-12H2,1-2H3,(H2,21,23)(H,22,25)
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n/an/a 7.86E+3n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 by FRET assay


Bioorg Med Chem Lett 20: 632-5 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.052
BindingDB Entry DOI: 10.7270/Q20Z73BN
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50305469
PNG
(CHEMBL590830 | N-(3-(2-amino-4-cyclohexyl-1-methyl...)
Show SMILES CN1C(N)=NC(C2CCCCC2)(C1=O)c1cccc(NC(=O)c2occc2C)c1 |c:3|
Show InChI InChI=1S/C22H26N4O3/c1-14-11-12-29-18(14)19(27)24-17-10-6-9-16(13-17)22(15-7-4-3-5-8-15)20(28)26(2)21(23)25-22/h6,9-13,15H,3-5,7-8H2,1-2H3,(H2,23,25)(H,24,27)
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n/an/a 1.71E+4n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin D by FRET assay


Bioorg Med Chem Lett 20: 632-5 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.052
BindingDB Entry DOI: 10.7270/Q20Z73BN
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50305467
PNG
(2-amino-4-cyclohexyl-1-methyl-4-phenyl-1H-imidazol...)
Show SMILES CN1C(N)=NC(C2CCCCC2)(C1=O)c1ccccc1 |c:3|
Show InChI InChI=1S/C16H21N3O/c1-19-14(20)16(18-15(19)17,12-8-4-2-5-9-12)13-10-6-3-7-11-13/h2,4-5,8-9,13H,3,6-7,10-11H2,1H3,(H2,17,18)
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n/an/a 2.40E+4n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin D by FRET assay


Bioorg Med Chem Lett 20: 632-5 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.052
BindingDB Entry DOI: 10.7270/Q20Z73BN
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM50300710
PNG
(8,8-diphenyl-2,3,4,8-tetrahydroimidazo[1,5-a]pyrim...)
Show SMILES NC1=NC(C2=NCCCN12)(c1ccccc1)c1ccccc1 |t:1,4|
Show InChI InChI=1S/C18H18N4/c19-17-21-18(14-8-3-1-4-9-14,15-10-5-2-6-11-15)16-20-12-7-13-22(16)17/h1-6,8-11H,7,12-13H2,(H2,19,21)
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n/an/a 3.80E+4n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of human BACE2 by FRET assay


Bioorg Med Chem Lett 20: 632-5 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.052
BindingDB Entry DOI: 10.7270/Q20Z73BN
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50300710
PNG
(8,8-diphenyl-2,3,4,8-tetrahydroimidazo[1,5-a]pyrim...)
Show SMILES NC1=NC(C2=NCCCN12)(c1ccccc1)c1ccccc1 |t:1,4|
Show InChI InChI=1S/C18H18N4/c19-17-21-18(14-8-3-1-4-9-14,15-10-5-2-6-11-15)16-20-12-7-13-22(16)17/h1-6,8-11H,7,12-13H2,(H2,19,21)
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n/an/a 3.80E+4n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 by FRET assay


Bioorg Med Chem Lett 20: 632-5 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.052
BindingDB Entry DOI: 10.7270/Q20Z73BN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM50305483
PNG
(2-amino-4,4-dicyclohexyl-1-methyl-1H-imidazol-5(4H...)
Show SMILES CN1C(N)=NC(C2CCCCC2)(C2CCCCC2)C1=O |c:3|
Show InChI InChI=1S/C16H27N3O/c1-19-14(20)16(18-15(19)17,12-8-4-2-5-9-12)13-10-6-3-7-11-13/h12-13H,2-11H2,1H3,(H2,17,18)
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n/an/an/an/a 1.03E+3n/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant APP expressed in CHO-K1 cells assessed as reduction of amyloid beta level by ELISA


Bioorg Med Chem Lett 20: 632-5 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.052
BindingDB Entry DOI: 10.7270/Q20Z73BN
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM50305467
PNG
(2-amino-4-cyclohexyl-1-methyl-4-phenyl-1H-imidazol...)
Show SMILES CN1C(N)=NC(C2CCCCC2)(C1=O)c1ccccc1 |c:3|
Show InChI InChI=1S/C16H21N3O/c1-19-14(20)16(18-15(19)17,12-8-4-2-5-9-12)13-10-6-3-7-11-13/h2,4-5,8-9,13H,3,6-7,10-11H2,1H3,(H2,17,18)
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n/an/an/an/a 810n/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant APP expressed in CHO-K1 cells assessed as reduction of amyloid beta level by ELISA


Bioorg Med Chem Lett 20: 632-5 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.052
BindingDB Entry DOI: 10.7270/Q20Z73BN
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM50300710
PNG
(8,8-diphenyl-2,3,4,8-tetrahydroimidazo[1,5-a]pyrim...)
Show SMILES NC1=NC(C2=NCCCN12)(c1ccccc1)c1ccccc1 |t:1,4|
Show InChI InChI=1S/C18H18N4/c19-17-21-18(14-8-3-1-4-9-14,15-10-5-2-6-11-15)16-20-12-7-13-22(16)17/h1-6,8-11H,7,12-13H2,(H2,19,21)
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n/an/an/an/a 1.60E+4n/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant APP expressed in CHO-K1 cells assessed as reduction of amyloid beta level by ELISA


Bioorg Med Chem Lett 20: 632-5 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.052
BindingDB Entry DOI: 10.7270/Q20Z73BN
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM50305469
PNG
(CHEMBL590830 | N-(3-(2-amino-4-cyclohexyl-1-methyl...)
Show SMILES CN1C(N)=NC(C2CCCCC2)(C1=O)c1cccc(NC(=O)c2occc2C)c1 |c:3|
Show InChI InChI=1S/C22H26N4O3/c1-14-11-12-29-18(14)19(27)24-17-10-6-9-16(13-17)22(15-7-4-3-5-8-15)20(28)26(2)21(23)25-22/h6,9-13,15H,3-5,7-8H2,1-2H3,(H2,23,25)(H,24,27)
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n/an/an/an/a 180n/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant APP expressed in CHO-K1 cells assessed as reduction of amyloid beta level by ELISA


Bioorg Med Chem Lett 20: 632-5 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.052
BindingDB Entry DOI: 10.7270/Q20Z73BN
More data for this
Ligand-Target Pair
Beta amyloid A4 protein


(Homo sapiens (Human))
BDBM50300229
PNG
(1-methyl-4,4-diphenyl-4,5-dihydro-1H-imidazol-2-am...)
Show SMILES CN1C(N)=NC(C1=O)(c1ccccc1)c1ccccc1 |c:3|
Show InChI InChI=1S/C16H15N3O/c1-19-14(20)16(18-15(19)17,12-8-4-2-5-9-12)13-10-6-3-7-11-13/h2-11H,1H3,(H2,17,18)
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n/an/an/an/a 4.17E+3n/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant APP expressed in CHO-K1 cells assessed as reduction of amyloid beta level by ELISA


Bioorg Med Chem Lett 20: 632-5 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.052
BindingDB Entry DOI: 10.7270/Q20Z73BN
More data for this
Ligand-Target Pair