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9 similar compounds to monomer 50303734

Compile data set for download or QSAR
Wt: 323.4
BDBM50303718
Wt: 367.4
BDBM50303721
Wt: 407.4
BDBM50303732
Wt: 395.5
BDBM50303737
Wt: 383.4
BDBM50303742
Wt: 353.4
BDBM50303748
Wt: 367.4
BDBM50303755
Wt: 381.5
BDBM50303759
Wt: 353.4
BDBM50303760

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 45 hits for monomerid = 50303718,50303721,50303732,50303737,50303742,50303748,50303755,50303759,50303760   
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=1/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)
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=1/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-/s2
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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 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=1/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-/s2
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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=1/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=1/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=1/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-/s2
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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=1/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-/s2
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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=1/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-/s2
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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=1/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-/s2
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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=1/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 870n/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
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=1/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



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=1/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 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=1/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 1


(Homo sapiens (Human))
BDBM50303755
PNG
((R)-5-Adamantan-1-yl-2-amino-5-(4-methoxy-3-methyl...)
Show SMILES COc1ccc(cc1C)[C@]1(N=C(N)N(C)C1=O)C12CC3CC(CC(C3)C1)C2
Show InChI InChI=1/C22H29N3O2/c1-13-6-17(4-5-18(13)27-3)22(19(26)25(2)20(23)24-22)21-10-14-7-15(11-21)9-16(8-14)12-21/h4-6,14-16H,7-12H2,1-3H3,(H2,23,24)/t14?,15?,16?,21?,22-/s2
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n/an/a 4.50E+4n/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
Beta-secretase 1


(Homo sapiens (Human))
BDBM50303759
PNG
(5-Adamantan-1-yl-2-amino-5-(3-ethyl-4-methoxy-phen...)
Show SMILES CCc1cc(ccc1OC)C1(N=C(N)N(C)C1=O)C12CC3CC(CC(C3)C1)C2
Show InChI InChI=1/C23H31N3O2/c1-4-17-10-18(5-6-19(17)28-3)23(20(27)26(2)21(24)25-23)22-11-14-7-15(12-22)9-16(8-14)13-22/h5-6,10,14-16H,4,7-9,11-13H2,1-3H3,(H2,24,25)
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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 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=1/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-/s2
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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
Beta-secretase 1


(Homo sapiens (Human))
BDBM50303742
PNG
(5-Adamantan-1-yl-2-amino-5-(3,4-dimethoxy-phenyl)-...)
Show SMILES COc1ccc(cc1OC)C1(N=C(N)N(C)C1=O)C12CC3CC(CC(C3)C1)C2
Show InChI InChI=1/C22H29N3O3/c1-25-19(26)22(24-20(25)23,16-4-5-17(27-2)18(9-16)28-3)21-10-13-6-14(11-21)8-15(7-13)12-21/h4-5,9,13-15H,6-8,10-12H2,1-3H3,(H2,23,24)
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n/an/a 270n/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
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=1/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-/s2
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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))
BDBM50303742
PNG
(5-Adamantan-1-yl-2-amino-5-(3,4-dimethoxy-phenyl)-...)
Show SMILES COc1ccc(cc1OC)C1(N=C(N)N(C)C1=O)C12CC3CC(CC(C3)C1)C2
Show InChI InChI=1/C22H29N3O3/c1-25-19(26)22(24-20(25)23,16-4-5-17(27-2)18(9-16)28-3)21-10-13-6-14(11-21)8-15(7-13)12-21/h4-5,9,13-15H,6-8,10-12H2,1-3H3,(H2,23,24)
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n/an/an/an/a 190n/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))
BDBM50303755
PNG
((R)-5-Adamantan-1-yl-2-amino-5-(4-methoxy-3-methyl...)
Show SMILES COc1ccc(cc1C)[C@]1(N=C(N)N(C)C1=O)C12CC3CC(CC(C3)C1)C2
Show InChI InChI=1/C22H29N3O2/c1-13-6-17(4-5-18(13)27-3)22(19(26)25(2)20(23)24-22)21-10-14-7-15(11-21)9-16(8-14)12-21/h4-6,14-16H,7-12H2,1-3H3,(H2,23,24)/t14?,15?,16?,21?,22-/s2
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n/an/an/an/a 1.90E+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))
BDBM50303759
PNG
(5-Adamantan-1-yl-2-amino-5-(3-ethyl-4-methoxy-phen...)
Show SMILES CCc1cc(ccc1OC)C1(N=C(N)N(C)C1=O)C12CC3CC(CC(C3)C1)C2
Show InChI InChI=1/C23H31N3O2/c1-4-17-10-18(5-6-19(17)28-3)23(20(27)26(2)21(24)25-23)22-11-14-7-15(12-22)9-16(8-14)13-22/h5-6,10,14-16H,4,7-9,11-13H2,1-3H3,(H2,24,25)
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n/an/an/an/a 760n/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))
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=1/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))
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=1/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=1/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=1/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=1/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-/s2
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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))
BDBM50303742
PNG
(5-Adamantan-1-yl-2-amino-5-(3,4-dimethoxy-phenyl)-...)
Show SMILES COc1ccc(cc1OC)C1(N=C(N)N(C)C1=O)C12CC3CC(CC(C3)C1)C2
Show InChI InChI=1/C22H29N3O3/c1-25-19(26)22(24-20(25)23,16-4-5-17(27-2)18(9-16)28-3)21-10-13-6-14(11-21)8-15(7-13)12-21/h4-5,9,13-15H,6-8,10-12H2,1-3H3,(H2,23,24)
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n/an/a 270n/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=1/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=1/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=1/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))
BDBM50303742
PNG
(5-Adamantan-1-yl-2-amino-5-(3,4-dimethoxy-phenyl)-...)
Show SMILES COc1ccc(cc1OC)C1(N=C(N)N(C)C1=O)C12CC3CC(CC(C3)C1)C2
Show InChI InChI=1/C22H29N3O3/c1-25-19(26)22(24-20(25)23,16-4-5-17(27-2)18(9-16)28-3)21-10-13-6-14(11-21)8-15(7-13)12-21/h4-5,9,13-15H,6-8,10-12H2,1-3H3,(H2,23,24)
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n/an/a 9.59E+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=1/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=1/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=1/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=1/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-/s2
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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=1/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-/s2
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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))
BDBM50303742
PNG
(5-Adamantan-1-yl-2-amino-5-(3,4-dimethoxy-phenyl)-...)
Show SMILES COc1ccc(cc1OC)C1(N=C(N)N(C)C1=O)C12CC3CC(CC(C3)C1)C2
Show InChI InChI=1/C22H29N3O3/c1-25-19(26)22(24-20(25)23,16-4-5-17(27-2)18(9-16)28-3)21-10-13-6-14(11-21)8-15(7-13)12-21/h4-5,9,13-15H,6-8,10-12H2,1-3H3,(H2,23,24)
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n/an/a 3.66E+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))
BDBM50303755
PNG
((R)-5-Adamantan-1-yl-2-amino-5-(4-methoxy-3-methyl...)
Show SMILES COc1ccc(cc1C)[C@]1(N=C(N)N(C)C1=O)C12CC3CC(CC(C3)C1)C2
Show InChI InChI=1/C22H29N3O2/c1-13-6-17(4-5-18(13)27-3)22(19(26)25(2)20(23)24-22)21-10-14-7-15(11-21)9-16(8-14)12-21/h4-6,14-16H,7-12H2,1-3H3,(H2,23,24)/t14?,15?,16?,21?,22-/s2
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n/an/a 7.36E+4n/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))
BDBM50303759
PNG
(5-Adamantan-1-yl-2-amino-5-(3-ethyl-4-methoxy-phen...)
Show SMILES CCc1cc(ccc1OC)C1(N=C(N)N(C)C1=O)C12CC3CC(CC(C3)C1)C2
Show InChI InChI=1/C23H31N3O2/c1-4-17-10-18(5-6-19(17)28-3)23(20(27)26(2)21(24)25-23)22-11-14-7-15(12-22)9-16(8-14)13-22/h5-6,10,14-16H,4,7-9,11-13H2,1-3H3,(H2,24,25)
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PubMed
n/an/a 4.33E+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))
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=1/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=1/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-/s2
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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=1/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 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
Cathepsin D


(Homo sapiens (Human))
BDBM50303755
PNG
((R)-5-Adamantan-1-yl-2-amino-5-(4-methoxy-3-methyl...)
Show SMILES COc1ccc(cc1C)[C@]1(N=C(N)N(C)C1=O)C12CC3CC(CC(C3)C1)C2
Show InChI InChI=1/C22H29N3O2/c1-13-6-17(4-5-18(13)27-3)22(19(26)25(2)20(23)24-22)21-10-14-7-15(11-21)9-16(8-14)12-21/h4-6,14-16H,7-12H2,1-3H3,(H2,23,24)/t14?,15?,16?,21?,22-/s2
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n/an/a 1.31E+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))
BDBM50303759
PNG
(5-Adamantan-1-yl-2-amino-5-(3-ethyl-4-methoxy-phen...)
Show SMILES CCc1cc(ccc1OC)C1(N=C(N)N(C)C1=O)C12CC3CC(CC(C3)C1)C2
Show InChI InChI=1/C23H31N3O2/c1-4-17-10-18(5-6-19(17)28-3)23(20(27)26(2)21(24)25-23)22-11-14-7-15(12-22)9-16(8-14)13-22/h5-6,10,14-16H,4,7-9,11-13H2,1-3H3,(H2,24,25)
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n/an/a 1.41E+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))
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=1/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)