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15 molecules are shown

Wt: 569.6
BDBM26768
Wt: 628.7
BDBM26503
Wt: 606.6
BDBM29766
Wt: 593.6
BDBM29767
Wt: 586.6
BDBM29755
Wt: 568.6
BDBM29756
Wt: 582.6
BDBM29757
Wt: 604.6
BDBM29768
Wt: 571.6
BDBM29769
Wt: 598.6
BDBM29758
Wt: 593.6
BDBM29761
Wt: 592.6
BDBM29762
Wt: 592.6
BDBM29763
Wt: 593.6
BDBM29764
Wt: 594.6
BDBM29765

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 54 hits for monomerid = 26768,26503,29766,29767,29755,29756,29757,29768,29769,29758,29761,29762,29763,29764,29765   
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))
BDBM26503
PNG
(3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-({[3-(trif...)
Show SMILES CCc1cn2CCS(=O)(=O)N(C)c3cc(cc1c23)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C32H35F3N4O4S/c1-3-23-20-39-12-13-44(42,43)38(2)28-17-24(16-26(23)30(28)39)31(41)37-27(15-21-8-5-4-6-9-21)29(40)19-36-18-22-10-7-11-25(14-22)32(33,34)35/h4-11,14,16-17,20,27,29,36,40H,3,12-13,15,18-19H2,1-2H3,(H,37,41)/t27-,29+/m0/s1
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n/an/a 2n/an/an/an/a4.522



GSK



Assay Description
Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e...


J Med Chem 51: 3313-7 (2008)


Article DOI: 10.1021/jm800138h
BindingDB Entry DOI: 10.7270/Q2XS5SQR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cathepsin D


(Homo sapiens (human))
BDBM29756
PNG
(CHEMBL403429 | hydroxyethylamine derivative, 6)
Show SMILES CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(c1)C(F)(F)F)N1CCCC1=O
Show InChI InChI=1S/C31H35F3N4O3/c1-2-36-25-16-23(17-26(18-25)38-13-7-12-29(38)40)30(41)37-27(15-21-8-4-3-5-9-21)28(39)20-35-19-22-10-6-11-24(14-22)31(32,33)34/h3-6,8-11,14,16-18,27-28,35-36,39H,2,7,12-13,15,19-20H2,1H3,(H,37,41)/t27-,28+/m0/s1
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n/an/a 5.75E+3n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of cathepsin D


Bioorg Med Chem Lett 18: 1017-21 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.019
BindingDB Entry DOI: 10.7270/Q2J67GP2
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (human))
BDBM26503
PNG
(3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-({[3-(trif...)
Show SMILES CCc1cn2CCS(=O)(=O)N(C)c3cc(cc1c23)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C32H35F3N4O4S/c1-3-23-20-39-12-13-44(42,43)38(2)28-17-24(16-26(23)30(28)39)31(41)37-27(15-21-8-5-4-6-9-21)29(40)19-36-18-22-10-7-11-25(14-22)32(33,34)35/h4-11,14,16-17,20,27,29,36,40H,3,12-13,15,18-19H2,1-2H3,(H,37,41)/t27-,29+/m0/s1
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n/an/a 1.26E+3n/an/an/an/an/an/a



GSK



Assay Description
Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e...


J Med Chem 51: 3313-7 (2008)


Article DOI: 10.1021/jm800138h
BindingDB Entry DOI: 10.7270/Q2XS5SQR
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM26768
PNG
(3-ethoxy-N-[(2S,3R)-3-hydroxy-1-phenyl-4-({[3-(tri...)
Show SMILES CCOc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(c1)C(F)(F)F)N1CCCC1=O
Show InChI InChI=1S/C31H34F3N3O4/c1-2-41-26-17-23(16-25(18-26)37-13-7-12-29(37)39)30(40)36-27(15-21-8-4-3-5-9-21)28(38)20-35-19-22-10-6-11-24(14-22)31(32,33)34/h3-6,8-11,14,16-18,27-28,35,38H,2,7,12-13,15,19-20H2,1H3,(H,36,40)/t27-,28+/m0/s1
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n/an/a 380n/an/an/an/a4.522



GSK



Assay Description
Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e...


Bioorg Med Chem Lett 18: 1022-6 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.020
BindingDB Entry DOI: 10.7270/Q2MC8XBP
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM26768
PNG
(3-ethoxy-N-[(2S,3R)-3-hydroxy-1-phenyl-4-({[3-(tri...)
Show SMILES CCOc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(c1)C(F)(F)F)N1CCCC1=O
Show InChI InChI=1S/C31H34F3N3O4/c1-2-41-26-17-23(16-25(18-26)37-13-7-12-29(37)39)30(40)36-27(15-21-8-4-3-5-9-21)28(38)20-35-19-22-10-6-11-24(14-22)31(32,33)34/h3-6,8-11,14,16-18,27-28,35,38H,2,7,12-13,15,19-20H2,1H3,(H,36,40)/t27-,28+/m0/s1
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n/an/a 2.68E+4n/an/an/an/an/an/a



GSK



Assay Description
Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e...


Bioorg Med Chem Lett 18: 1022-6 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.020
BindingDB Entry DOI: 10.7270/Q2MC8XBP
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (human))
BDBM26768
PNG
(3-ethoxy-N-[(2S,3R)-3-hydroxy-1-phenyl-4-({[3-(tri...)
Show SMILES CCOc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(c1)C(F)(F)F)N1CCCC1=O
Show InChI InChI=1S/C31H34F3N3O4/c1-2-41-26-17-23(16-25(18-26)37-13-7-12-29(37)39)30(40)36-27(15-21-8-4-3-5-9-21)28(38)20-35-19-22-10-6-11-24(14-22)31(32,33)34/h3-6,8-11,14,16-18,27-28,35,38H,2,7,12-13,15,19-20H2,1H3,(H,36,40)/t27-,28+/m0/s1
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n/an/a 3.43E+4n/an/an/an/an/an/a



GSK



Assay Description
Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e...


Bioorg Med Chem Lett 18: 1022-6 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.020
BindingDB Entry DOI: 10.7270/Q2MC8XBP
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM29755
PNG
(hydroxyethylamine derivative, 4)
Show SMILES CCNc1cc(N2CCCC2=O)c(F)c(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C31H34F4N4O3/c1-2-37-23-16-24(29(32)26(17-23)39-13-7-12-28(39)41)30(42)38-25(15-20-8-4-3-5-9-20)27(40)19-36-18-21-10-6-11-22(14-21)31(33,34)35/h3-6,8-11,14,16-17,25,27,36-37,40H,2,7,12-13,15,18-19H2,1H3,(H,38,42)/t25-,27+/m0/s1
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n/an/a 9n/an/an/an/a4.522



GSK



Assay Description
Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e...


Bioorg Med Chem Lett 19: 3664-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.165
BindingDB Entry DOI: 10.7270/Q2F18X23
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM29756
PNG
(CHEMBL403429 | hydroxyethylamine derivative, 6)
Show SMILES CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(c1)C(F)(F)F)N1CCCC1=O
Show InChI InChI=1S/C31H35F3N4O3/c1-2-36-25-16-23(17-26(18-25)38-13-7-12-29(38)40)30(41)37-27(15-21-8-4-3-5-9-21)28(39)20-35-19-22-10-6-11-24(14-22)31(32,33)34/h3-6,8-11,14,16-18,27-28,35-36,39H,2,7,12-13,15,19-20H2,1H3,(H,37,41)/t27-,28+/m0/s1
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n/an/a 49n/an/an/an/a4.522



GSK



Assay Description
Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e...


Bioorg Med Chem Lett 19: 3664-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.165
BindingDB Entry DOI: 10.7270/Q2F18X23
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM29757
PNG
(hydroxyethylamine derivative, 7)
Show SMILES CCNc1cc(cc(N2CCCC2=O)c1C)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C32H37F3N4O3/c1-3-37-26-17-24(18-28(21(26)2)39-14-8-13-30(39)41)31(42)38-27(16-22-9-5-4-6-10-22)29(40)20-36-19-23-11-7-12-25(15-23)32(33,34)35/h4-7,9-12,15,17-18,27,29,36-37,40H,3,8,13-14,16,19-20H2,1-2H3,(H,38,42)/t27-,29+/m0/s1
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n/an/a 63n/an/an/an/a4.522



GSK



Assay Description
Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e...


Bioorg Med Chem Lett 19: 3664-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.165
BindingDB Entry DOI: 10.7270/Q2F18X23
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM29758
PNG
(hydroxyethylamine derivative, 8)
Show SMILES CCNc1cc(cc(N2CCCC2=O)c1OC)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C32H37F3N4O4/c1-3-37-26-17-23(18-27(30(26)43-2)39-14-8-13-29(39)41)31(42)38-25(16-21-9-5-4-6-10-21)28(40)20-36-19-22-11-7-12-24(15-22)32(33,34)35/h4-7,9-12,15,17-18,25,28,36-37,40H,3,8,13-14,16,19-20H2,1-2H3,(H,38,42)/t25-,28+/m0/s1
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n/an/a 110n/an/an/an/a4.522



GSK



Assay Description
Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e...


Bioorg Med Chem Lett 19: 3664-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.165
BindingDB Entry DOI: 10.7270/Q2F18X23
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM29761
PNG
(hydroxyethylamine derivative, 16)
Show SMILES CCn1cnc2c(cc(cc12)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(c1)C(F)(F)F)N1CCCC1=O
Show InChI InChI=1S/C32H34F3N5O3/c1-2-39-20-37-30-26(39)16-23(17-27(30)40-13-7-12-29(40)42)31(43)38-25(15-21-8-4-3-5-9-21)28(41)19-36-18-22-10-6-11-24(14-22)32(33,34)35/h3-6,8-11,14,16-17,20,25,28,36,41H,2,7,12-13,15,18-19H2,1H3,(H,38,43)/t25-,28+/m0/s1
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n/an/a 19n/an/an/an/a4.522



GSK



Assay Description
Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e...


Bioorg Med Chem Lett 19: 3664-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.165
BindingDB Entry DOI: 10.7270/Q2F18X23
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM29762
PNG
(hydroxyethylamine derivative, 17)
Show SMILES CCn1ccc2c(cc(cc12)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(c1)C(F)(F)F)N1CCCC1=O
Show InChI InChI=1S/C33H35F3N4O3/c1-2-39-15-13-26-28(39)18-24(19-29(26)40-14-7-12-31(40)42)32(43)38-27(17-22-8-4-3-5-9-22)30(41)21-37-20-23-10-6-11-25(16-23)33(34,35)36/h3-6,8-11,13,15-16,18-19,27,30,37,41H,2,7,12,14,17,20-21H2,1H3,(H,38,43)/t27-,30+/m0/s1
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n/an/a 23n/an/an/an/a4.522



GSK



Assay Description
Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e...


Bioorg Med Chem Lett 19: 3664-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.165
BindingDB Entry DOI: 10.7270/Q2F18X23
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM29763
PNG
(hydroxyethylamine derivative, 18a)
Show SMILES CCc1c[nH]c2c(cc(cc12)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(c1)C(F)(F)F)N1CCCC1=O
Show InChI InChI=1S/C33H35F3N4O3/c1-2-23-19-38-31-26(23)16-24(17-28(31)40-13-7-12-30(40)42)32(43)39-27(15-21-8-4-3-5-9-21)29(41)20-37-18-22-10-6-11-25(14-22)33(34,35)36/h3-6,8-11,14,16-17,19,27,29,37-38,41H,2,7,12-13,15,18,20H2,1H3,(H,39,43)/t27-,29+/m0/s1
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n/an/a 26n/an/an/an/a4.522



GSK



Assay Description
Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e...


Bioorg Med Chem Lett 19: 3664-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.165
BindingDB Entry DOI: 10.7270/Q2F18X23
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM29764
PNG
(hydroxyethylamine derivative, 19)
Show SMILES CCn1ncc2c(cc(cc12)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(c1)C(F)(F)F)N1CCCC1=O
Show InChI InChI=1S/C32H34F3N5O3/c1-2-40-28-17-23(16-27(25(28)19-37-40)39-13-7-12-30(39)42)31(43)38-26(15-21-8-4-3-5-9-21)29(41)20-36-18-22-10-6-11-24(14-22)32(33,34)35/h3-6,8-11,14,16-17,19,26,29,36,41H,2,7,12-13,15,18,20H2,1H3,(H,38,43)/t26-,29+/m0/s1
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n/an/a 28n/an/an/an/a4.522



GSK



Assay Description
Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e...


Bioorg Med Chem Lett 19: 3664-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.165
BindingDB Entry DOI: 10.7270/Q2F18X23
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM29765
PNG
(hydroxyethylamine derivative, 20)
Show SMILES CCn1nnc2c(cc(cc12)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(c1)C(F)(F)F)N1CCCC1=O
Show InChI InChI=1S/C31H33F3N6O3/c1-2-40-26-17-22(16-25(29(26)37-38-40)39-13-7-12-28(39)42)30(43)36-24(15-20-8-4-3-5-9-20)27(41)19-35-18-21-10-6-11-23(14-21)31(32,33)34/h3-6,8-11,14,16-17,24,27,35,41H,2,7,12-13,15,18-19H2,1H3,(H,36,43)/t24-,27+/m0/s1
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n/an/a 34n/an/an/an/a4.522



GSK



Assay Description
Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e...


Bioorg Med Chem Lett 19: 3664-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.165
BindingDB Entry DOI: 10.7270/Q2F18X23
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM29766
PNG
(hydroxyethylamine derivative, 18b)
Show SMILES CCc1cn(C)c2c(cc(cc12)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(c1)C(F)(F)F)N1CCCC1=O
Show InChI InChI=1S/C34H37F3N4O3/c1-3-24-21-40(2)32-27(24)17-25(18-29(32)41-14-8-13-31(41)43)33(44)39-28(16-22-9-5-4-6-10-22)30(42)20-38-19-23-11-7-12-26(15-23)34(35,36)37/h4-7,9-12,15,17-18,21,28,30,38,42H,3,8,13-14,16,19-20H2,1-2H3,(H,39,44)/t28-,30+/m0/s1
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n/an/a 40n/an/an/an/a4.522



GSK



Assay Description
Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e...


Bioorg Med Chem Lett 19: 3664-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.165
BindingDB Entry DOI: 10.7270/Q2F18X23
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM29767
PNG
(hydroxyethylamine derivative, 21)
Show SMILES CCc1coc2c(cc(cc12)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(c1)C(F)(F)F)N1CCCC1=O
Show InChI InChI=1S/C33H34F3N3O4/c1-2-23-20-43-31-26(23)16-24(17-28(31)39-13-7-12-30(39)41)32(42)38-27(15-21-8-4-3-5-9-21)29(40)19-37-18-22-10-6-11-25(14-22)33(34,35)36/h3-6,8-11,14,16-17,20,27,29,37,40H,2,7,12-13,15,18-19H2,1H3,(H,38,42)/t27-,29+/m0/s1
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n/an/a 87n/an/an/an/a4.522



GSK



Assay Description
Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e...


Bioorg Med Chem Lett 19: 3664-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.165
BindingDB Entry DOI: 10.7270/Q2F18X23
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM29768
PNG
(hydroxyethylamine derivative, 22)
Show SMILES CCc1ccnc2c(cc(cc12)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(c1)C(F)(F)F)N1CCCC1=O
Show InChI InChI=1S/C34H35F3N4O3/c1-2-24-13-14-39-32-27(24)18-25(19-29(32)41-15-7-12-31(41)43)33(44)40-28(17-22-8-4-3-5-9-22)30(42)21-38-20-23-10-6-11-26(16-23)34(35,36)37/h3-6,8-11,13-14,16,18-19,28,30,38,42H,2,7,12,15,17,20-21H2,1H3,(H,40,44)/t28-,30+/m0/s1
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n/an/a 210n/an/an/an/a4.522



GSK



Assay Description
Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e...


Bioorg Med Chem Lett 19: 3664-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.165
BindingDB Entry DOI: 10.7270/Q2F18X23
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM29769
PNG
(hydroxyethylamine derivative, 23)
Show SMILES CCn1c2cc(cc(N3CCCC3=O)c2[nH]c1=O)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(OC)c1
Show InChI InChI=1S/C32H37N5O5/c1-3-36-26-17-23(18-27(30(26)35-32(36)41)37-14-8-13-29(37)39)31(40)34-25(16-21-9-5-4-6-10-21)28(38)20-33-19-22-11-7-12-24(15-22)42-2/h4-7,9-12,15,17-18,25,28,33,38H,3,8,13-14,16,19-20H2,1-2H3,(H,34,40)(H,35,41)/t25-,28+/m0/s1
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n/an/a 420n/an/an/an/a4.522



GSK



Assay Description
Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e...


Bioorg Med Chem Lett 19: 3664-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.165
BindingDB Entry DOI: 10.7270/Q2F18X23
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM29756
PNG
(CHEMBL403429 | hydroxyethylamine derivative, 6)
Show SMILES CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(c1)C(F)(F)F)N1CCCC1=O
Show InChI InChI=1S/C31H35F3N4O3/c1-2-36-25-16-23(17-26(18-25)38-13-7-12-29(38)40)30(41)37-27(15-21-8-4-3-5-9-21)28(39)20-35-19-22-10-6-11-24(14-22)31(32,33)34/h3-6,8-11,14,16-18,27-28,35-36,39H,2,7,12-13,15,19-20H2,1H3,(H,37,41)/t27-,28+/m0/s1
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n/an/a 4.49E+3n/an/an/an/a4.522



GSK



Assay Description
Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e...


Bioorg Med Chem Lett 19: 3664-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.165
BindingDB Entry DOI: 10.7270/Q2F18X23
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM29757
PNG
(hydroxyethylamine derivative, 7)
Show SMILES CCNc1cc(cc(N2CCCC2=O)c1C)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C32H37F3N4O3/c1-3-37-26-17-24(18-28(21(26)2)39-14-8-13-30(39)41)31(42)38-27(16-22-9-5-4-6-10-22)29(40)20-36-19-23-11-7-12-25(15-23)32(33,34)35/h4-7,9-12,15,17-18,27,29,36-37,40H,3,8,13-14,16,19-20H2,1-2H3,(H,38,42)/t27-,29+/m0/s1
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n/an/a 9.12E+3n/an/an/an/a4.522



GSK



Assay Description
Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e...


Bioorg Med Chem Lett 19: 3664-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.165
BindingDB Entry DOI: 10.7270/Q2F18X23
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM29758
PNG
(hydroxyethylamine derivative, 8)
Show SMILES CCNc1cc(cc(N2CCCC2=O)c1OC)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C32H37F3N4O4/c1-3-37-26-17-23(18-27(30(26)43-2)39-14-8-13-29(39)41)31(42)38-25(16-21-9-5-4-6-10-21)28(40)20-36-19-22-11-7-12-24(15-22)32(33,34)35/h4-7,9-12,15,17-18,25,28,36-37,40H,3,8,13-14,16,19-20H2,1-2H3,(H,38,42)/t25-,28+/m0/s1
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n/an/a 8.13E+3n/an/an/an/a4.522



GSK



Assay Description
Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e...


Bioorg Med Chem Lett 19: 3664-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.165
BindingDB Entry DOI: 10.7270/Q2F18X23
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM29761
PNG
(hydroxyethylamine derivative, 16)
Show SMILES CCn1cnc2c(cc(cc12)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(c1)C(F)(F)F)N1CCCC1=O
Show InChI InChI=1S/C32H34F3N5O3/c1-2-39-20-37-30-26(39)16-23(17-27(30)40-13-7-12-29(40)42)31(43)38-25(15-21-8-4-3-5-9-21)28(41)19-36-18-22-10-6-11-24(14-22)32(33,34)35/h3-6,8-11,14,16-17,20,25,28,36,41H,2,7,12-13,15,18-19H2,1H3,(H,38,43)/t25-,28+/m0/s1
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n/an/a 5.75E+3n/an/an/an/a4.522



GSK



Assay Description
Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e...


Bioorg Med Chem Lett 19: 3664-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.165
BindingDB Entry DOI: 10.7270/Q2F18X23
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM29762
PNG
(hydroxyethylamine derivative, 17)
Show SMILES CCn1ccc2c(cc(cc12)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(c1)C(F)(F)F)N1CCCC1=O
Show InChI InChI=1S/C33H35F3N4O3/c1-2-39-15-13-26-28(39)18-24(19-29(26)40-14-7-12-31(40)42)32(43)38-27(17-22-8-4-3-5-9-22)30(41)21-37-20-23-10-6-11-25(16-23)33(34,35)36/h3-6,8-11,13,15-16,18-19,27,30,37,41H,2,7,12,14,17,20-21H2,1H3,(H,38,43)/t27-,30+/m0/s1
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n/an/a 8.32E+3n/an/an/an/a4.522



GSK



Assay Description
Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e...


Bioorg Med Chem Lett 19: 3664-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.165
BindingDB Entry DOI: 10.7270/Q2F18X23
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM29763
PNG
(hydroxyethylamine derivative, 18a)
Show SMILES CCc1c[nH]c2c(cc(cc12)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(c1)C(F)(F)F)N1CCCC1=O
Show InChI InChI=1S/C33H35F3N4O3/c1-2-23-19-38-31-26(23)16-24(17-28(31)40-13-7-12-30(40)42)32(43)39-27(15-21-8-4-3-5-9-21)29(41)20-37-18-22-10-6-11-25(14-22)33(34,35)36/h3-6,8-11,14,16-17,19,27,29,37-38,41H,2,7,12-13,15,18,20H2,1H3,(H,39,43)/t27-,29+/m0/s1
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n/an/a 5.75E+3n/an/an/an/a4.522



GSK



Assay Description
Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e...


Bioorg Med Chem Lett 19: 3664-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.165
BindingDB Entry DOI: 10.7270/Q2F18X23
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM29764
PNG
(hydroxyethylamine derivative, 19)
Show SMILES CCn1ncc2c(cc(cc12)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(c1)C(F)(F)F)N1CCCC1=O
Show InChI InChI=1S/C32H34F3N5O3/c1-2-40-28-17-23(16-27(25(28)19-37-40)39-13-7-12-30(39)42)31(43)38-26(15-21-8-4-3-5-9-21)29(41)20-36-18-22-10-6-11-24(14-22)32(33,34)35/h3-6,8-11,14,16-17,19,26,29,36,41H,2,7,12-13,15,18,20H2,1H3,(H,38,43)/t26-,29+/m0/s1
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n/an/a 6.31E+3n/an/an/an/a4.522



GSK



Assay Description
Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e...


Bioorg Med Chem Lett 19: 3664-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.165
BindingDB Entry DOI: 10.7270/Q2F18X23
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM29765
PNG
(hydroxyethylamine derivative, 20)
Show SMILES CCn1nnc2c(cc(cc12)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(c1)C(F)(F)F)N1CCCC1=O
Show InChI InChI=1S/C31H33F3N6O3/c1-2-40-26-17-22(16-25(29(26)37-38-40)39-13-7-12-28(39)42)30(43)36-24(15-20-8-4-3-5-9-20)27(41)19-35-18-21-10-6-11-23(14-21)31(32,33)34/h3-6,8-11,14,16-17,24,27,35,41H,2,7,12-13,15,18-19H2,1H3,(H,36,43)/t24-,27+/m0/s1
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n/an/a 8.91E+3n/an/an/an/an/an/a



GSK



Assay Description
Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e...


Bioorg Med Chem Lett 19: 3664-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.165
BindingDB Entry DOI: 10.7270/Q2F18X23
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM29766
PNG
(hydroxyethylamine derivative, 18b)
Show SMILES CCc1cn(C)c2c(cc(cc12)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(c1)C(F)(F)F)N1CCCC1=O
Show InChI InChI=1S/C34H37F3N4O3/c1-3-24-21-40(2)32-27(24)17-25(18-29(32)41-14-8-13-31(41)43)33(44)39-28(16-22-9-5-4-6-10-22)30(42)20-38-19-23-11-7-12-26(15-23)34(35,36)37/h4-7,9-12,15,17-18,21,28,30,38,42H,3,8,13-14,16,19-20H2,1-2H3,(H,39,44)/t28-,30+/m0/s1
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n/an/a 5.13E+3n/an/an/an/an/an/a



GSK



Assay Description
Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e...


Bioorg Med Chem Lett 19: 3664-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.165
BindingDB Entry DOI: 10.7270/Q2F18X23
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM29767
PNG
(hydroxyethylamine derivative, 21)
Show SMILES CCc1coc2c(cc(cc12)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(c1)C(F)(F)F)N1CCCC1=O
Show InChI InChI=1S/C33H34F3N3O4/c1-2-23-20-43-31-26(23)16-24(17-28(31)39-13-7-12-30(39)41)32(42)38-27(15-21-8-4-3-5-9-21)29(40)19-37-18-22-10-6-11-25(14-22)33(34,35)36/h3-6,8-11,14,16-17,20,27,29,37,40H,2,7,12-13,15,18-19H2,1H3,(H,38,42)/t27-,29+/m0/s1
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n/an/a 1.26E+4n/an/an/an/an/an/a



GSK



Assay Description
Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e...


Bioorg Med Chem Lett 19: 3664-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.165
BindingDB Entry DOI: 10.7270/Q2F18X23
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM29768
PNG
(hydroxyethylamine derivative, 22)
Show SMILES CCc1ccnc2c(cc(cc12)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(c1)C(F)(F)F)N1CCCC1=O
Show InChI InChI=1S/C34H35F3N4O3/c1-2-24-13-14-39-32-27(24)18-25(19-29(32)41-15-7-12-31(41)43)33(44)40-28(17-22-8-4-3-5-9-22)30(42)21-38-20-23-10-6-11-26(16-23)34(35,36)37/h3-6,8-11,13-14,16,18-19,28,30,38,42H,2,7,12,15,17,20-21H2,1H3,(H,40,44)/t28-,30+/m0/s1
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n/an/a 1.32E+4n/an/an/an/an/an/a



GSK



Assay Description
Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e...


Bioorg Med Chem Lett 19: 3664-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.165
BindingDB Entry DOI: 10.7270/Q2F18X23
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM29769
PNG
(hydroxyethylamine derivative, 23)
Show SMILES CCn1c2cc(cc(N3CCCC3=O)c2[nH]c1=O)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(OC)c1
Show InChI InChI=1S/C32H37N5O5/c1-3-36-26-17-23(18-27(30(26)35-32(36)41)37-14-8-13-29(37)39)31(40)34-25(16-21-9-5-4-6-10-21)28(38)20-33-19-22-11-7-12-24(15-22)42-2/h4-7,9-12,15,17-18,25,28,33,38H,3,8,13-14,16,19-20H2,1-2H3,(H,34,40)(H,35,41)/t25-,28+/m0/s1
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n/an/a 2.34E+4n/an/an/an/an/an/a



GSK



Assay Description
Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e...


Bioorg Med Chem Lett 19: 3664-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.165
BindingDB Entry DOI: 10.7270/Q2F18X23
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (human))
BDBM29756
PNG
(CHEMBL403429 | hydroxyethylamine derivative, 6)
Show SMILES CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(c1)C(F)(F)F)N1CCCC1=O
Show InChI InChI=1S/C31H35F3N4O3/c1-2-36-25-16-23(17-26(18-25)38-13-7-12-29(38)40)30(41)37-27(15-21-8-4-3-5-9-21)28(39)20-35-19-22-10-6-11-24(14-22)31(32,33)34/h3-6,8-11,14,16-18,27-28,35-36,39H,2,7,12-13,15,19-20H2,1H3,(H,37,41)/t27-,28+/m0/s1
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n/an/a 6.58E+3n/an/an/an/an/an/a



GSK



Assay Description
Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e...


Bioorg Med Chem Lett 19: 3664-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.165
BindingDB Entry DOI: 10.7270/Q2F18X23
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (human))
BDBM29757
PNG
(hydroxyethylamine derivative, 7)
Show SMILES CCNc1cc(cc(N2CCCC2=O)c1C)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C32H37F3N4O3/c1-3-37-26-17-24(18-28(21(26)2)39-14-8-13-30(39)41)31(42)38-27(16-22-9-5-4-6-10-22)29(40)20-36-19-23-11-7-12-25(15-23)32(33,34)35/h4-7,9-12,15,17-18,27,29,36-37,40H,3,8,13-14,16,19-20H2,1-2H3,(H,38,42)/t27-,29+/m0/s1
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n/an/a 4.27E+3n/an/an/an/an/an/a



GSK



Assay Description
Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e...


Bioorg Med Chem Lett 19: 3664-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.165
BindingDB Entry DOI: 10.7270/Q2F18X23
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (human))
BDBM29758
PNG
(hydroxyethylamine derivative, 8)
Show SMILES CCNc1cc(cc(N2CCCC2=O)c1OC)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C32H37F3N4O4/c1-3-37-26-17-23(18-27(30(26)43-2)39-14-8-13-29(39)41)31(42)38-25(16-21-9-5-4-6-10-21)28(40)20-36-19-22-11-7-12-24(15-22)32(33,34)35/h4-7,9-12,15,17-18,25,28,36-37,40H,3,8,13-14,16,19-20H2,1-2H3,(H,38,42)/t25-,28+/m0/s1
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n/an/a 3.72E+3n/an/an/an/an/an/a



GSK



Assay Description
Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e...


Bioorg Med Chem Lett 19: 3664-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.165
BindingDB Entry DOI: 10.7270/Q2F18X23
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (human))
BDBM29761
PNG
(hydroxyethylamine derivative, 16)
Show SMILES CCn1cnc2c(cc(cc12)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(c1)C(F)(F)F)N1CCCC1=O
Show InChI InChI=1S/C32H34F3N5O3/c1-2-39-20-37-30-26(39)16-23(17-27(30)40-13-7-12-29(40)42)31(43)38-25(15-21-8-4-3-5-9-21)28(41)19-36-18-22-10-6-11-24(14-22)32(33,34)35/h3-6,8-11,14,16-17,20,25,28,36,41H,2,7,12-13,15,18-19H2,1H3,(H,38,43)/t25-,28+/m0/s1
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n/an/a 5.37E+4n/an/an/an/an/an/a



GSK



Assay Description
Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e...


Bioorg Med Chem Lett 19: 3664-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.165
BindingDB Entry DOI: 10.7270/Q2F18X23
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (human))
BDBM29762
PNG
(hydroxyethylamine derivative, 17)
Show SMILES CCn1ccc2c(cc(cc12)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(c1)C(F)(F)F)N1CCCC1=O
Show InChI InChI=1S/C33H35F3N4O3/c1-2-39-15-13-26-28(39)18-24(19-29(26)40-14-7-12-31(40)42)32(43)38-27(17-22-8-4-3-5-9-22)30(41)21-37-20-23-10-6-11-25(16-23)33(34,35)36/h3-6,8-11,13,15-16,18-19,27,30,37,41H,2,7,12,14,17,20-21H2,1H3,(H,38,43)/t27-,30+/m0/s1
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n/an/a 1.35E+4n/an/an/an/an/an/a



GSK



Assay Description
Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e...


Bioorg Med Chem Lett 19: 3664-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.165
BindingDB Entry DOI: 10.7270/Q2F18X23
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (human))
BDBM29763
PNG
(hydroxyethylamine derivative, 18a)
Show SMILES CCc1c[nH]c2c(cc(cc12)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(c1)C(F)(F)F)N1CCCC1=O
Show InChI InChI=1S/C33H35F3N4O3/c1-2-23-19-38-31-26(23)16-24(17-28(31)40-13-7-12-30(40)42)32(43)39-27(15-21-8-4-3-5-9-21)29(41)20-37-18-22-10-6-11-25(14-22)33(34,35)36/h3-6,8-11,14,16-17,19,27,29,37-38,41H,2,7,12-13,15,18,20H2,1H3,(H,39,43)/t27-,29+/m0/s1
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n/an/a 4.07E+3n/an/an/an/an/an/a



GSK



Assay Description
Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e...


Bioorg Med Chem Lett 19: 3664-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.165
BindingDB Entry DOI: 10.7270/Q2F18X23
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (human))
BDBM29764
PNG
(hydroxyethylamine derivative, 19)
Show SMILES CCn1ncc2c(cc(cc12)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(c1)C(F)(F)F)N1CCCC1=O
Show InChI InChI=1S/C32H34F3N5O3/c1-2-40-28-17-23(16-27(25(28)19-37-40)39-13-7-12-30(39)42)31(43)38-26(15-21-8-4-3-5-9-21)29(41)20-36-18-22-10-6-11-24(14-22)32(33,34)35/h3-6,8-11,14,16-17,19,26,29,36,41H,2,7,12-13,15,18,20H2,1H3,(H,38,43)/t26-,29+/m0/s1
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n/an/a 1.41E+4n/an/an/an/an/an/a



GSK



Assay Description
Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e...


Bioorg Med Chem Lett 19: 3664-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.165
BindingDB Entry DOI: 10.7270/Q2F18X23
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (human))
BDBM29765
PNG
(hydroxyethylamine derivative, 20)
Show SMILES CCn1nnc2c(cc(cc12)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(c1)C(F)(F)F)N1CCCC1=O
Show InChI InChI=1S/C31H33F3N6O3/c1-2-40-26-17-22(16-25(29(26)37-38-40)39-13-7-12-28(39)42)30(43)36-24(15-20-8-4-3-5-9-20)27(41)19-35-18-21-10-6-11-23(14-21)31(32,33)34/h3-6,8-11,14,16-17,24,27,35,41H,2,7,12-13,15,18-19H2,1H3,(H,36,43)/t24-,27+/m0/s1
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n/an/a 1.12E+4n/an/an/an/an/an/a



GSK



Assay Description
Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e...


Bioorg Med Chem Lett 19: 3664-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.165
BindingDB Entry DOI: 10.7270/Q2F18X23
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (human))
BDBM29766
PNG
(hydroxyethylamine derivative, 18b)
Show SMILES CCc1cn(C)c2c(cc(cc12)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(c1)C(F)(F)F)N1CCCC1=O
Show InChI InChI=1S/C34H37F3N4O3/c1-3-24-21-40(2)32-27(24)17-25(18-29(32)41-14-8-13-31(41)43)33(44)39-28(16-22-9-5-4-6-10-22)30(42)20-38-19-23-11-7-12-26(15-23)34(35,36)37/h4-7,9-12,15,17-18,21,28,30,38,42H,3,8,13-14,16,19-20H2,1-2H3,(H,39,44)/t28-,30+/m0/s1
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n/an/a 3.72E+3n/an/an/an/an/an/a



GSK



Assay Description
Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e...


Bioorg Med Chem Lett 19: 3664-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.165
BindingDB Entry DOI: 10.7270/Q2F18X23
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (human))
BDBM29767
PNG
(hydroxyethylamine derivative, 21)
Show SMILES CCc1coc2c(cc(cc12)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(c1)C(F)(F)F)N1CCCC1=O
Show InChI InChI=1S/C33H34F3N3O4/c1-2-23-20-43-31-26(23)16-24(17-28(31)39-13-7-12-30(39)41)32(42)38-27(15-21-8-4-3-5-9-21)29(40)19-37-18-22-10-6-11-25(14-22)33(34,35)36/h3-6,8-11,14,16-17,20,27,29,37,40H,2,7,12-13,15,18-19H2,1H3,(H,38,42)/t27-,29+/m0/s1
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n/an/a 1.51E+4n/an/an/an/an/an/a



GSK



Assay Description
Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e...


Bioorg Med Chem Lett 19: 3664-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.165
BindingDB Entry DOI: 10.7270/Q2F18X23
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (human))
BDBM29768
PNG
(hydroxyethylamine derivative, 22)
Show SMILES CCc1ccnc2c(cc(cc12)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(c1)C(F)(F)F)N1CCCC1=O
Show InChI InChI=1S/C34H35F3N4O3/c1-2-24-13-14-39-32-27(24)18-25(19-29(32)41-15-7-12-31(41)43)33(44)40-28(17-22-8-4-3-5-9-22)30(42)21-38-20-23-10-6-11-26(16-23)34(35,36)37/h3-6,8-11,13-14,16,18-19,28,30,38,42H,2,7,12,15,17,20-21H2,1H3,(H,40,44)/t28-,30+/m0/s1
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n/an/a 1.44E+4n/an/an/an/an/an/a



GSK



Assay Description
Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e...


Bioorg Med Chem Lett 19: 3664-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.165
BindingDB Entry DOI: 10.7270/Q2F18X23
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (human))
BDBM29769
PNG
(hydroxyethylamine derivative, 23)
Show SMILES CCn1c2cc(cc(N3CCCC3=O)c2[nH]c1=O)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(OC)c1
Show InChI InChI=1S/C32H37N5O5/c1-3-36-26-17-23(18-27(30(26)35-32(36)41)37-14-8-13-29(37)39)31(40)34-25(16-21-9-5-4-6-10-21)28(38)20-33-19-22-11-7-12-24(15-22)42-2/h4-7,9-12,15,17-18,25,28,33,38H,3,8,13-14,16,19-20H2,1-2H3,(H,34,40)(H,35,41)/t25-,28+/m0/s1
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n/an/a 2.40E+4n/an/an/an/an/an/a



GSK



Assay Description
Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e...


Bioorg Med Chem Lett 19: 3664-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.165
BindingDB Entry DOI: 10.7270/Q2F18X23
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM26503
PNG
(3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-({[3-(trif...)
Show SMILES CCc1cn2CCS(=O)(=O)N(C)c3cc(cc1c23)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C32H35F3N4O4S/c1-3-23-20-39-12-13-44(42,43)38(2)28-17-24(16-26(23)30(28)39)31(41)37-27(15-21-8-5-4-6-9-21)29(40)19-36-18-22-10-7-11-25(14-22)32(33,34)35/h4-11,14,16-17,20,27,29,36,40H,3,12-13,15,18-19H2,1-2H3,(H,37,41)/t27-,29+/m0/s1
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n/an/a 2n/an/an/an/a4.522



GSK



Assay Description
Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e...


Bioorg Med Chem Lett 19: 3669-73 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.150
BindingDB Entry DOI: 10.7270/Q29885BR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 2


(Homo sapiens (Human))
BDBM26503
PNG
(3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-({[3-(trif...)
Show SMILES CCc1cn2CCS(=O)(=O)N(C)c3cc(cc1c23)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C32H35F3N4O4S/c1-3-23-20-39-12-13-44(42,43)38(2)28-17-24(16-26(23)30(28)39)31(41)37-27(15-21-8-5-4-6-9-21)29(40)19-36-18-22-10-7-11-25(14-22)32(33,34)35/h4-11,14,16-17,20,27,29,36,40H,3,12-13,15,18-19H2,1-2H3,(H,37,41)/t27-,29+/m0/s1
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n/an/a 59n/an/an/an/an/an/a



GSK



Assay Description
Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e...


Bioorg Med Chem Lett 19: 3669-73 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.150
BindingDB Entry DOI: 10.7270/Q29885BR
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (human))
BDBM26503
PNG
(3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-({[3-(trif...)
Show SMILES CCc1cn2CCS(=O)(=O)N(C)c3cc(cc1c23)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C32H35F3N4O4S/c1-3-23-20-39-12-13-44(42,43)38(2)28-17-24(16-26(23)30(28)39)31(41)37-27(15-21-8-5-4-6-9-21)29(40)19-36-18-22-10-7-11-25(14-22)32(33,34)35/h4-11,14,16-17,20,27,29,36,40H,3,12-13,15,18-19H2,1-2H3,(H,37,41)/t27-,29+/m0/s1
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n/an/a 1.26E+3n/an/an/an/an/an/a



GSK



Assay Description
Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e...


Bioorg Med Chem Lett 19: 3669-73 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.150
BindingDB Entry DOI: 10.7270/Q29885BR
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM26503
PNG
(3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-({[3-(trif...)
Show SMILES CCc1cn2CCS(=O)(=O)N(C)c3cc(cc1c23)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C32H35F3N4O4S/c1-3-23-20-39-12-13-44(42,43)38(2)28-17-24(16-26(23)30(28)39)31(41)37-27(15-21-8-5-4-6-9-21)29(40)19-36-18-22-10-7-11-25(14-22)32(33,34)35/h4-11,14,16-17,20,27,29,36,40H,3,12-13,15,18-19H2,1-2H3,(H,37,41)/t27-,29+/m0/s1
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n/an/a 2n/an/an/an/a4.522



GSK



Assay Description
Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e...


Bioorg Med Chem Lett 19: 3674-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.149
BindingDB Entry DOI: 10.7270/Q25H7DKK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 2


(Homo sapiens (Human))
BDBM26503
PNG
(3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-({[3-(trif...)
Show SMILES CCc1cn2CCS(=O)(=O)N(C)c3cc(cc1c23)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C32H35F3N4O4S/c1-3-23-20-39-12-13-44(42,43)38(2)28-17-24(16-26(23)30(28)39)31(41)37-27(15-21-8-5-4-6-9-21)29(40)19-36-18-22-10-7-11-25(14-22)32(33,34)35/h4-11,14,16-17,20,27,29,36,40H,3,12-13,15,18-19H2,1-2H3,(H,37,41)/t27-,29+/m0/s1
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n/an/a 59n/an/an/an/an/an/a



GSK



Assay Description
Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e...


Bioorg Med Chem Lett 19: 3674-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.149
BindingDB Entry DOI: 10.7270/Q25H7DKK
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (human))
BDBM26503
PNG
(3-ethyl-N-[(2S,3R)-3-hydroxy-1-phenyl-4-({[3-(trif...)
Show SMILES CCc1cn2CCS(=O)(=O)N(C)c3cc(cc1c23)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C32H35F3N4O4S/c1-3-23-20-39-12-13-44(42,43)38(2)28-17-24(16-26(23)30(28)39)31(41)37-27(15-21-8-5-4-6-9-21)29(40)19-36-18-22-10-7-11-25(14-22)32(33,34)35/h4-11,14,16-17,20,27,29,36,40H,3,12-13,15,18-19H2,1-2H3,(H,37,41)/t27-,29+/m0/s1
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n/an/a 1.26E+3n/an/an/an/an/an/a



GSK



Assay Description
Enzyme activity and inhibition were assayed using a fluorescent FAM-[SEVNLDAEFK]-TAMRA substrate. Control reactions with no enzyme were included in e...


Bioorg Med Chem Lett 19: 3674-8 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.149
BindingDB Entry DOI: 10.7270/Q25H7DKK
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM29756
PNG
(CHEMBL403429 | hydroxyethylamine derivative, 6)
Show SMILES CCNc1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(c1)C(F)(F)F)N1CCCC1=O
Show InChI InChI=1S/C31H35F3N4O3/c1-2-36-25-16-23(17-26(18-25)38-13-7-12-29(38)40)30(41)37-27(15-21-8-4-3-5-9-21)28(39)20-35-19-22-10-6-11-24(14-22)31(32,33)34/h3-6,8-11,14,16-18,27-28,35-36,39H,2,7,12-13,15,19-20H2,1H3,(H,37,41)/t27-,28+/m0/s1
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n/an/a 200n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of BACE1 assessed as beta amyloid 42 production by cell based assay


Bioorg Med Chem Lett 18: 1017-21 (2008)


Article DOI: 10.1016/j.bmcl.2007.12.019
BindingDB Entry DOI: 10.7270/Q2J67GP2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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