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11 similar compounds to monomer 50305467

Wt: 397.5
BDBM50305478
Wt: 347.4
BDBM50305479
Wt: 315.4
BDBM50305482
Wt: 341.4
BDBM50305476
Wt: 371.4
BDBM50305477
Wt: 323.4
BDBM50303718
Wt: 367.4
BDBM50303721
Wt: 407.4
BDBM50303732
Wt: 395.5
BDBM50303737
Wt: 353.4
BDBM50303748
Wt: 353.4
BDBM50303760

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 45 hits for monomerid = 50305478,50305479,50305482,50305476,50305477,50303718,50303721,50303732,50303737,50303748,50303760   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Beta-secretase 1


(Homo sapiens (Human))
BDBM50303718
PNG
(5-Adamantan-1-yl-2-amino-3-methyl-5-phenyl-3,5-dih...)
Show SMILES CN1C(N)=NC(C1=O)(c1ccccc1)C12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C20H25N3O/c1-23-17(24)20(22-18(23)21,16-5-3-2-4-6-16)19-10-13-7-14(11-19)9-15(8-13)12-19/h2-6,13-15H,7-12H2,1H3,(H2,21,22)
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n/an/a 1.53E+3n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 by FRET based peptide cleavage assay


J Med Chem 53: 1146-58 (2010)


Article DOI: 10.1021/jm901414e
BindingDB Entry DOI: 10.7270/Q2SX6DBS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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
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))
BDBM50303760
PNG
((R)-5-Adamantan-1-yl-2-amino-5-(4-methoxy-phenyl)-...)
Show SMILES COc1ccc(cc1)[C@]1(N=C(N)N(C)C1=O)C12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C21H27N3O2/c1-24-18(25)21(23-19(24)22,16-3-5-17(26-2)6-4-16)20-10-13-7-14(11-20)9-15(8-13)12-20/h3-6,13-15H,7-12H2,1-2H3,(H2,22,23)/t13?,14?,15?,20?,21-/m1/s1
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n/an/an/an/a 1.20E+3n/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of BACE1 expressed in CHOK1 cells coexpressing human recombinant wild type APP assessed as blockade of amyloid beta production by ELISA


J Med Chem 53: 1146-58 (2010)


Article DOI: 10.1021/jm901414e
BindingDB Entry DOI: 10.7270/Q2SX6DBS
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50303721
PNG
(5-Adamantan-1-yl-2-amino-5-(4-ethoxy-phenyl)-3-met...)
Show SMILES CCOc1ccc(cc1)C1(N=C(N)N(C)C1=O)C12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C22H29N3O2/c1-3-27-18-6-4-17(5-7-18)22(19(26)25(2)20(23)24-22)21-11-14-8-15(12-21)10-16(9-14)13-21/h4-7,14-16H,3,8-13H2,1-2H3,(H2,23,24)
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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of BACE1 expressed in CHOK1 cells coexpressing human recombinant wild type APP assessed as blockade of amyloid beta production by ELISA


J Med Chem 53: 1146-58 (2010)


Article DOI: 10.1021/jm901414e
BindingDB Entry DOI: 10.7270/Q2SX6DBS
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50303721
PNG
(5-Adamantan-1-yl-2-amino-5-(4-ethoxy-phenyl)-3-met...)
Show SMILES CCOc1ccc(cc1)C1(N=C(N)N(C)C1=O)C12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C22H29N3O2/c1-3-27-18-6-4-17(5-7-18)22(19(26)25(2)20(23)24-22)21-11-14-8-15(12-21)10-16(9-14)13-21/h4-7,14-16H,3,8-13H2,1-2H3,(H2,23,24)
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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 by FRET based peptide cleavage assay


J Med Chem 53: 1146-58 (2010)


Article DOI: 10.1021/jm901414e
BindingDB Entry DOI: 10.7270/Q2SX6DBS
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50303748
PNG
((S)-5-Adamantan-1-yl-2-amino-5-(4-methoxy-phenyl)-...)
Show SMILES COc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)C12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C21H27N3O2/c1-24-18(25)21(23-19(24)22,16-3-5-17(26-2)6-4-16)20-10-13-7-14(11-20)9-15(8-13)12-20/h3-6,13-15H,7-12H2,1-2H3,(H2,22,23)/t13?,14?,15?,20?,21-/m0/s1
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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 by FRET based peptide cleavage assay


J Med Chem 53: 1146-58 (2010)


Article DOI: 10.1021/jm901414e
BindingDB Entry DOI: 10.7270/Q2SX6DBS
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50303748
PNG
((S)-5-Adamantan-1-yl-2-amino-5-(4-methoxy-phenyl)-...)
Show SMILES COc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)C12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C21H27N3O2/c1-24-18(25)21(23-19(24)22,16-3-5-17(26-2)6-4-16)20-10-13-7-14(11-20)9-15(8-13)12-20/h3-6,13-15H,7-12H2,1-2H3,(H2,22,23)/t13?,14?,15?,20?,21-/m0/s1
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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 by FRET based peptide cleavage assay


J Med Chem 53: 1146-58 (2010)


Article DOI: 10.1021/jm901414e
BindingDB Entry DOI: 10.7270/Q2SX6DBS
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50303748
PNG
((S)-5-Adamantan-1-yl-2-amino-5-(4-methoxy-phenyl)-...)
Show SMILES COc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)C12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C21H27N3O2/c1-24-18(25)21(23-19(24)22,16-3-5-17(26-2)6-4-16)20-10-13-7-14(11-20)9-15(8-13)12-20/h3-6,13-15H,7-12H2,1-2H3,(H2,22,23)/t13?,14?,15?,20?,21-/m0/s1
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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of BACE1 expressed in CHOK1 cells coexpressing human recombinant wild type APP assessed as blockade of amyloid beta production by ELISA


J Med Chem 53: 1146-58 (2010)


Article DOI: 10.1021/jm901414e
BindingDB Entry DOI: 10.7270/Q2SX6DBS
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50303748
PNG
((S)-5-Adamantan-1-yl-2-amino-5-(4-methoxy-phenyl)-...)
Show SMILES COc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)C12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C21H27N3O2/c1-24-18(25)21(23-19(24)22,16-3-5-17(26-2)6-4-16)20-10-13-7-14(11-20)9-15(8-13)12-20/h3-6,13-15H,7-12H2,1-2H3,(H2,22,23)/t13?,14?,15?,20?,21-/m0/s1
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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of BACE1 expressed in CHOK1 cells coexpressing human recombinant wild type APP assessed as blockade of amyloid beta production by ELISA


J Med Chem 53: 1146-58 (2010)


Article DOI: 10.1021/jm901414e
BindingDB Entry DOI: 10.7270/Q2SX6DBS
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50303737
PNG
(5-Adamantan-1-yl-2-amino-5-(4-butoxy-phenyl)-3-met...)
Show SMILES CCCCOc1ccc(cc1)C1(N=C(N)N(C)C1=O)C12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C24H33N3O2/c1-3-4-9-29-20-7-5-19(6-8-20)24(21(28)27(2)22(25)26-24)23-13-16-10-17(14-23)12-18(11-16)15-23/h5-8,16-18H,3-4,9-15H2,1-2H3,(H2,25,26)
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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 by FRET based peptide cleavage assay


J Med Chem 53: 1146-58 (2010)


Article DOI: 10.1021/jm901414e
BindingDB Entry DOI: 10.7270/Q2SX6DBS
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50303732
PNG
(5-Adamantan-1-yl-2-amino-3-methyl-5-(4-trifluorome...)
Show SMILES CN1C(N)=NC(C1=O)(c1ccc(OC(F)(F)F)cc1)C12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C21H24F3N3O2/c1-27-17(28)20(26-18(27)25,15-2-4-16(5-3-15)29-21(22,23)24)19-9-12-6-13(10-19)8-14(7-12)11-19/h2-5,12-14H,6-11H2,1H3,(H2,25,26)
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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 by FRET based peptide cleavage assay


J Med Chem 53: 1146-58 (2010)


Article DOI: 10.1021/jm901414e
BindingDB Entry DOI: 10.7270/Q2SX6DBS
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50303737
PNG
(5-Adamantan-1-yl-2-amino-5-(4-butoxy-phenyl)-3-met...)
Show SMILES CCCCOc1ccc(cc1)C1(N=C(N)N(C)C1=O)C12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C24H33N3O2/c1-3-4-9-29-20-7-5-19(6-8-20)24(21(28)27(2)22(25)26-24)23-13-16-10-17(14-23)12-18(11-16)15-23/h5-8,16-18H,3-4,9-15H2,1-2H3,(H2,25,26)
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n/an/an/an/a 570n/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of BACE1 expressed in CHOK1 cells coexpressing human recombinant wild type APP assessed as blockade of amyloid beta production by ELISA


J Med Chem 53: 1146-58 (2010)


Article DOI: 10.1021/jm901414e
BindingDB Entry DOI: 10.7270/Q2SX6DBS
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50303732
PNG
(5-Adamantan-1-yl-2-amino-3-methyl-5-(4-trifluorome...)
Show SMILES CN1C(N)=NC(C1=O)(c1ccc(OC(F)(F)F)cc1)C12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C21H24F3N3O2/c1-27-17(28)20(26-18(27)25,15-2-4-16(5-3-15)29-21(22,23)24)19-9-12-6-13(10-19)8-14(7-12)11-19/h2-5,12-14H,6-11H2,1H3,(H2,25,26)
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n/an/an/an/a 900n/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of BACE1 expressed in CHOK1 cells coexpressing human recombinant wild type APP assessed as blockade of amyloid beta production by ELISA


J Med Chem 53: 1146-58 (2010)


Article DOI: 10.1021/jm901414e
BindingDB Entry DOI: 10.7270/Q2SX6DBS
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM50303748
PNG
((S)-5-Adamantan-1-yl-2-amino-5-(4-methoxy-phenyl)-...)
Show SMILES COc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)C12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C21H27N3O2/c1-24-18(25)21(23-19(24)22,16-3-5-17(26-2)6-4-16)20-10-13-7-14(11-20)9-15(8-13)12-20/h3-6,13-15H,7-12H2,1-2H3,(H2,22,23)/t13?,14?,15?,20?,21-/m0/s1
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n/an/a 230n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of human BACE2 by FRET based peptide cleavage assay


J Med Chem 53: 1146-58 (2010)


Article DOI: 10.1021/jm901414e
BindingDB Entry DOI: 10.7270/Q2SX6DBS
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (human))
BDBM50303748
PNG
((S)-5-Adamantan-1-yl-2-amino-5-(4-methoxy-phenyl)-...)
Show SMILES COc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)C12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C21H27N3O2/c1-24-18(25)21(23-19(24)22,16-3-5-17(26-2)6-4-16)20-10-13-7-14(11-20)9-15(8-13)12-20/h3-6,13-15H,7-12H2,1-2H3,(H2,22,23)/t13?,14?,15?,20?,21-/m0/s1
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n/an/a 1.34E+4n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin D by FRET based peptide cleavage assay


J Med Chem 53: 1146-58 (2010)


Article DOI: 10.1021/jm901414e
BindingDB Entry DOI: 10.7270/Q2SX6DBS
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
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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n/an/a 1.39E+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))
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
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 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
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))
BDBM50305479
PNG
(2-amino-1-benzyl-4-cyclohexyl-4-phenyl-1H-imidazol...)
Show SMILES NC1=NC(C2CCCCC2)(C(=O)N1Cc1ccccc1)c1ccccc1
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 1.24E+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))
BDBM50303718
PNG
(5-Adamantan-1-yl-2-amino-3-methyl-5-phenyl-3,5-dih...)
Show SMILES CN1C(N)=NC(C1=O)(c1ccccc1)C12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C20H25N3O/c1-23-17(24)20(22-18(23)21,16-5-3-2-4-6-16)19-10-13-7-14(11-19)9-15(8-13)12-19/h2-6,13-15H,7-12H2,1H3,(H2,21,22)
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n/an/a 1.53E+3n/an/an/an/an/an/a



Sichuan University

Curated by ChEMBL


Assay Description
Inhibition of human BACE1


Eur J Med Chem 46: 58-64 (2010)


Article DOI: 10.1016/j.ejmech.2010.10.014
BindingDB Entry DOI: 10.7270/Q2P55PRK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM50305482
PNG
(2-amino-4-cyclohexyl-1-(3-hydroxypropyl)-4-phenyl-...)
Show SMILES NC1=NC(C2CCCCC2)(C(=O)N1CCCO)c1ccccc1
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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n/an/a 4.80E+3n/an/an/an/an/an/a



Sichuan University

Curated by ChEMBL


Assay Description
Inhibition of human BACE1


Eur J Med Chem 46: 58-64 (2010)


Article DOI: 10.1016/j.ejmech.2010.10.014
BindingDB Entry DOI: 10.7270/Q2P55PRK
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
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 1.24E+3n/an/an/an/an/an/a



Sichuan University

Curated by ChEMBL


Assay Description
Inhibition of human BACE1


Eur J Med Chem 46: 58-64 (2010)


Article DOI: 10.1016/j.ejmech.2010.10.014
BindingDB Entry DOI: 10.7270/Q2P55PRK
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50303737
PNG
(5-Adamantan-1-yl-2-amino-5-(4-butoxy-phenyl)-3-met...)
Show SMILES CCCCOc1ccc(cc1)C1(N=C(N)N(C)C1=O)C12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C24H33N3O2/c1-3-4-9-29-20-7-5-19(6-8-20)24(21(28)27(2)22(25)26-24)23-13-16-10-17(14-23)12-18(11-16)15-23/h5-8,16-18H,3-4,9-15H2,1-2H3,(H2,25,26)
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n/an/a 871n/an/an/an/an/an/a



Sichuan University

Curated by ChEMBL


Assay Description
Inhibition of human BACE1


Eur J Med Chem 46: 58-64 (2010)


Article DOI: 10.1016/j.ejmech.2010.10.014
BindingDB Entry DOI: 10.7270/Q2P55PRK
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50303732
PNG
(5-Adamantan-1-yl-2-amino-3-methyl-5-(4-trifluorome...)
Show SMILES CN1C(N)=NC(C1=O)(c1ccc(OC(F)(F)F)cc1)C12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C21H24F3N3O2/c1-27-17(28)20(26-18(27)25,15-2-4-16(5-3-15)29-21(22,23)24)19-9-12-6-13(10-19)8-14(7-12)11-19/h2-5,12-14H,6-11H2,1H3,(H2,25,26)
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n/an/a 470n/an/an/an/an/an/a



Sichuan University

Curated by ChEMBL


Assay Description
Inhibition of human BACE1


Eur J Med Chem 46: 58-64 (2010)


Article DOI: 10.1016/j.ejmech.2010.10.014
BindingDB Entry DOI: 10.7270/Q2P55PRK
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50303721
PNG
(5-Adamantan-1-yl-2-amino-5-(4-ethoxy-phenyl)-3-met...)
Show SMILES CCOc1ccc(cc1)C1(N=C(N)N(C)C1=O)C12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C22H29N3O2/c1-3-27-18-6-4-17(5-7-18)22(19(26)25(2)20(23)24-22)21-11-14-8-15(12-21)10-16(9-14)13-21/h4-7,14-16H,3,8-13H2,1-2H3,(H2,23,24)
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n/an/a 330n/an/an/an/an/an/a



Sichuan University

Curated by ChEMBL


Assay Description
Inhibition of human BACE1


Eur J Med Chem 46: 58-64 (2010)


Article DOI: 10.1016/j.ejmech.2010.10.014
BindingDB Entry DOI: 10.7270/Q2P55PRK
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50303748
PNG
((S)-5-Adamantan-1-yl-2-amino-5-(4-methoxy-phenyl)-...)
Show SMILES COc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)C12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C21H27N3O2/c1-24-18(25)21(23-19(24)22,16-3-5-17(26-2)6-4-16)20-10-13-7-14(11-20)9-15(8-13)12-20/h3-6,13-15H,7-12H2,1-2H3,(H2,22,23)/t13?,14?,15?,20?,21-/m0/s1
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n/an/a 280n/an/an/an/an/an/a



Sichuan University

Curated by ChEMBL


Assay Description
Inhibition of human BACE1


Eur J Med Chem 46: 58-64 (2010)


Article DOI: 10.1016/j.ejmech.2010.10.014
BindingDB Entry DOI: 10.7270/Q2P55PRK
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
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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n/an/a 1.39E+3n/an/an/an/an/an/a



Sichuan University

Curated by ChEMBL


Assay Description
Inhibition of human BACE1


Eur J Med Chem 46: 58-64 (2010)


Article DOI: 10.1016/j.ejmech.2010.10.014
BindingDB Entry DOI: 10.7270/Q2P55PRK
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
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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n/an/a 951n/an/an/an/an/an/a



Sichuan University

Curated by ChEMBL


Assay Description
Inhibition of human BACE1


Eur J Med Chem 46: 58-64 (2010)


Article DOI: 10.1016/j.ejmech.2010.10.014
BindingDB Entry DOI: 10.7270/Q2P55PRK
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM50303718
PNG
(5-Adamantan-1-yl-2-amino-3-methyl-5-phenyl-3,5-dih...)
Show SMILES CN1C(N)=NC(C1=O)(c1ccccc1)C12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C20H25N3O/c1-23-17(24)20(22-18(23)21,16-5-3-2-4-6-16)19-10-13-7-14(11-19)9-15(8-13)12-19/h2-6,13-15H,7-12H2,1H3,(H2,21,22)
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n/an/a 830n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of human BACE2 by FRET based peptide cleavage assay


J Med Chem 53: 1146-58 (2010)


Article DOI: 10.1021/jm901414e
BindingDB Entry DOI: 10.7270/Q2SX6DBS
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM50303737
PNG
(5-Adamantan-1-yl-2-amino-5-(4-butoxy-phenyl)-3-met...)
Show SMILES CCCCOc1ccc(cc1)C1(N=C(N)N(C)C1=O)C12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C24H33N3O2/c1-3-4-9-29-20-7-5-19(6-8-20)24(21(28)27(2)22(25)26-24)23-13-16-10-17(14-23)12-18(11-16)15-23/h5-8,16-18H,3-4,9-15H2,1-2H3,(H2,25,26)
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n/an/a 5.55E+3n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of human BACE2 by FRET based peptide cleavage assay


J Med Chem 53: 1146-58 (2010)


Article DOI: 10.1021/jm901414e
BindingDB Entry DOI: 10.7270/Q2SX6DBS
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM50303721
PNG
(5-Adamantan-1-yl-2-amino-5-(4-ethoxy-phenyl)-3-met...)
Show SMILES CCOc1ccc(cc1)C1(N=C(N)N(C)C1=O)C12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C22H29N3O2/c1-3-27-18-6-4-17(5-7-18)22(19(26)25(2)20(23)24-22)21-11-14-8-15(12-21)10-16(9-14)13-21/h4-7,14-16H,3,8-13H2,1-2H3,(H2,23,24)
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n/an/a 2.53E+3n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of human BACE2 by FRET based peptide cleavage assay


J Med Chem 53: 1146-58 (2010)


Article DOI: 10.1021/jm901414e
BindingDB Entry DOI: 10.7270/Q2SX6DBS
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM50303732
PNG
(5-Adamantan-1-yl-2-amino-3-methyl-5-(4-trifluorome...)
Show SMILES CN1C(N)=NC(C1=O)(c1ccc(OC(F)(F)F)cc1)C12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C21H24F3N3O2/c1-27-17(28)20(26-18(27)25,15-2-4-16(5-3-15)29-21(22,23)24)19-9-12-6-13(10-19)8-14(7-12)11-19/h2-5,12-14H,6-11H2,1H3,(H2,25,26)
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n/an/a 3.87E+3n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of human BACE2 by FRET based peptide cleavage assay


J Med Chem 53: 1146-58 (2010)


Article DOI: 10.1021/jm901414e
BindingDB Entry DOI: 10.7270/Q2SX6DBS
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (human))
BDBM50303732
PNG
(5-Adamantan-1-yl-2-amino-3-methyl-5-(4-trifluorome...)
Show SMILES CN1C(N)=NC(C1=O)(c1ccc(OC(F)(F)F)cc1)C12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C21H24F3N3O2/c1-27-17(28)20(26-18(27)25,15-2-4-16(5-3-15)29-21(22,23)24)19-9-12-6-13(10-19)8-14(7-12)11-19/h2-5,12-14H,6-11H2,1H3,(H2,25,26)
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n/an/a 6.22E+3n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin D by FRET based peptide cleavage assay


J Med Chem 53: 1146-58 (2010)


Article DOI: 10.1021/jm901414e
BindingDB Entry DOI: 10.7270/Q2SX6DBS
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (human))
BDBM50303737
PNG
(5-Adamantan-1-yl-2-amino-5-(4-butoxy-phenyl)-3-met...)
Show SMILES CCCCOc1ccc(cc1)C1(N=C(N)N(C)C1=O)C12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C24H33N3O2/c1-3-4-9-29-20-7-5-19(6-8-20)24(21(28)27(2)22(25)26-24)23-13-16-10-17(14-23)12-18(11-16)15-23/h5-8,16-18H,3-4,9-15H2,1-2H3,(H2,25,26)
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n/an/a 8.40E+3n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin D by FRET based peptide cleavage assay


J Med Chem 53: 1146-58 (2010)


Article DOI: 10.1021/jm901414e
BindingDB Entry DOI: 10.7270/Q2SX6DBS
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (human))
BDBM50303748
PNG
((S)-5-Adamantan-1-yl-2-amino-5-(4-methoxy-phenyl)-...)
Show SMILES COc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)C12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C21H27N3O2/c1-24-18(25)21(23-19(24)22,16-3-5-17(26-2)6-4-16)20-10-13-7-14(11-20)9-15(8-13)12-20/h3-6,13-15H,7-12H2,1-2H3,(H2,22,23)/t13?,14?,15?,20?,21-/m0/s1
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n/an/a 1.53E+4n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin D by FRET based peptide cleavage assay


J Med Chem 53: 1146-58 (2010)


Article DOI: 10.1021/jm901414e
BindingDB Entry DOI: 10.7270/Q2SX6DBS
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM50303748
PNG
((S)-5-Adamantan-1-yl-2-amino-5-(4-methoxy-phenyl)-...)
Show SMILES COc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)C12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C21H27N3O2/c1-24-18(25)21(23-19(24)22,16-3-5-17(26-2)6-4-16)20-10-13-7-14(11-20)9-15(8-13)12-20/h3-6,13-15H,7-12H2,1-2H3,(H2,22,23)/t13?,14?,15?,20?,21-/m0/s1
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n/an/a 680n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of human BACE2 by FRET based peptide cleavage assay


J Med Chem 53: 1146-58 (2010)


Article DOI: 10.1021/jm901414e
BindingDB Entry DOI: 10.7270/Q2SX6DBS
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (human))
BDBM50303718
PNG
(5-Adamantan-1-yl-2-amino-3-methyl-5-phenyl-3,5-dih...)
Show SMILES CN1C(N)=NC(C1=O)(c1ccccc1)C12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C20H25N3O/c1-23-17(24)20(22-18(23)21,16-5-3-2-4-6-16)19-10-13-7-14(11-19)9-15(8-13)12-19/h2-6,13-15H,7-12H2,1H3,(H2,21,22)
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n/an/a 2.73E+4n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin D by FRET based peptide cleavage assay


J Med Chem 53: 1146-58 (2010)


Article DOI: 10.1021/jm901414e
BindingDB Entry DOI: 10.7270/Q2SX6DBS
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (human))
BDBM50303760
PNG
((R)-5-Adamantan-1-yl-2-amino-5-(4-methoxy-phenyl)-...)
Show SMILES COc1ccc(cc1)[C@]1(N=C(N)N(C)C1=O)C12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C21H27N3O2/c1-24-18(25)21(23-19(24)22,16-3-5-17(26-2)6-4-16)20-10-13-7-14(11-20)9-15(8-13)12-20/h3-6,13-15H,7-12H2,1-2H3,(H2,22,23)/t13?,14?,15?,20?,21-/m1/s1
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n/an/a 2.08E+4n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin D by FRET based peptide cleavage assay


J Med Chem 53: 1146-58 (2010)


Article DOI: 10.1021/jm901414e
BindingDB Entry DOI: 10.7270/Q2SX6DBS
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (human))
BDBM50303721
PNG
(5-Adamantan-1-yl-2-amino-5-(4-ethoxy-phenyl)-3-met...)
Show SMILES CCOc1ccc(cc1)C1(N=C(N)N(C)C1=O)C12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C22H29N3O2/c1-3-27-18-6-4-17(5-7-18)22(19(26)25(2)20(23)24-22)21-11-14-8-15(12-21)10-16(9-14)13-21/h4-7,14-16H,3,8-13H2,1-2H3,(H2,23,24)
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PubMed
n/an/a 1.15E+4n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin D by FRET based peptide cleavage assay


J Med Chem 53: 1146-58 (2010)


Article DOI: 10.1021/jm901414e
BindingDB Entry DOI: 10.7270/Q2SX6DBS
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (human))
BDBM50303748
PNG
((S)-5-Adamantan-1-yl-2-amino-5-(4-methoxy-phenyl)-...)
Show SMILES COc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)C12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C21H27N3O2/c1-24-18(25)21(23-19(24)22,16-3-5-17(26-2)6-4-16)20-10-13-7-14(11-20)9-15(8-13)12-20/h3-6,13-15H,7-12H2,1-2H3,(H2,22,23)/t13?,14?,15?,20?,21-/m0/s1
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n/an/a 5.33E+4n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant renin by FRET based peptide cleavage assay


J Med Chem 53: 1146-58 (2010)


Article DOI: 10.1021/jm901414e
BindingDB Entry DOI: 10.7270/Q2SX6DBS
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
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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n/an/a 270n/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 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
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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n/an/a 310n/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 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
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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n/an/a 120n/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 2


(Homo sapiens (Human))
BDBM50305482
PNG
(2-amino-4-cyclohexyl-1-(3-hydroxypropyl)-4-phenyl-...)
Show SMILES NC1=NC(C2CCCCC2)(C(=O)N1CCCO)c1ccccc1
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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n/an/a 1.65E+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))
BDBM50303718
PNG
(5-Adamantan-1-yl-2-amino-3-methyl-5-phenyl-3,5-dih...)
Show SMILES CN1C(N)=NC(C1=O)(c1ccccc1)C12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C20H25N3O/c1-23-17(24)20(22-18(23)21,16-5-3-2-4-6-16)19-10-13-7-14(11-19)9-15(8-13)12-19/h2-6,13-15H,7-12H2,1H3,(H2,21,22)
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n/an/an/an/a 930n/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of BACE1 expressed in CHOK1 cells coexpressing human recombinant wild type APP assessed as blockade of amyloid beta production by ELISA


J Med Chem 53: 1146-58 (2010)


Article DOI: 10.1021/jm901414e
BindingDB Entry DOI: 10.7270/Q2SX6DBS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)