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PubMed code 15566281

Compile data set for download or QSAR
Found 5 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Beta-secretase 1


(Homo sapiens (Human))
BDBM16046
PNG
(3-{[(5-aminopentyl)carbamoyl]methoxy}-5-{[(1R)-1-(...)
Show SMILES C[C@@H](NC(=O)c1cc(OCC(=O)NCCCCCN)cc(OS(=O)(=O)Cc2ccccc2)c1)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C29H34FN3O6S/c1-21(23-10-12-25(30)13-11-23)33-29(35)24-16-26(38-19-28(34)32-15-7-3-6-14-31)18-27(17-24)39-40(36,37)20-22-8-4-2-5-9-22/h2,4-5,8-13,16-18,21H,3,6-7,14-15,19-20,31H2,1H3,(H,32,34)(H,33,35)/t21-/m1/s1
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Article
PubMed
n/an/a 1.40E+3n/an/an/an/a4.522



Merck Research Laboratories



Assay Description
The assay was performed using a 96-well format on a HPLC equipped with four 96-well plate holders. Test compounds were preincubated with enzymes for ...


J Med Chem 47: 6117-9 (2004)


Article DOI: 10.1021/jm049388p
BindingDB Entry DOI: 10.7270/Q21C1V47
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-secretase 1


(Homo sapiens (Human))
BDBM16044
PNG
(3-{[(5-aminopentyl)carbamoyl]methoxy}-5-{[(1R)-1-p...)
Show SMILES C[C@@H](NC(=O)c1cc(OCC(=O)NCCCCCN)cc(OS(=O)(=O)Cc2ccccc2)c1)c1ccccc1 |r|
Show InChI InChI=1S/C29H35N3O6S/c1-22(24-13-7-3-8-14-24)32-29(34)25-17-26(37-20-28(33)31-16-10-4-9-15-30)19-27(18-25)38-39(35,36)21-23-11-5-2-6-12-23/h2-3,5-8,11-14,17-19,22H,4,9-10,15-16,20-21,30H2,1H3,(H,31,33)(H,32,34)/t22-/m1/s1
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n/an/a 3.40E+3n/an/an/an/a4.522



Merck Research Laboratories



Assay Description
The assay was performed using a 96-well format on a HPLC equipped with four 96-well plate holders. Test compounds were preincubated with enzymes for ...


J Med Chem 47: 6117-9 (2004)


Article DOI: 10.1021/jm049388p
BindingDB Entry DOI: 10.7270/Q21C1V47
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16043
PNG
(3-{[(5-aminopentyl)carbamoyl]methoxy}-5-(2-cyanoph...)
Show SMILES C[C@@H](NC(=O)c1cc(OCC(=O)NCCCCCN)cc(c1)-c1ccccc1C#N)c1ccccc1 |r|
Show InChI InChI=1S/C29H32N4O3/c1-21(22-10-4-2-5-11-22)33-29(35)25-16-24(27-13-7-6-12-23(27)19-31)17-26(18-25)36-20-28(34)32-15-9-3-8-14-30/h2,4-7,10-13,16-18,21H,3,8-9,14-15,20,30H2,1H3,(H,32,34)(H,33,35)/t21-/m1/s1
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n/an/a 2.10E+4n/an/an/an/a4.522



Merck Research Laboratories



Assay Description
The assay was performed using a 96-well format on a HPLC equipped with four 96-well plate holders. Test compounds were preincubated with enzymes for ...


J Med Chem 47: 6117-9 (2004)


Article DOI: 10.1021/jm049388p
BindingDB Entry DOI: 10.7270/Q21C1V47
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16042
PNG
(5-{[(5-aminopentyl)carbamoyl]methoxy}-3-N-[(1R)-1-...)
Show SMILES C[C@@H](NC(=O)c1cc(OCC(=O)NCCCCCN)cc(c1)C(=O)N(CC=C)CC=C)c1ccccc1 |r|
Show InChI InChI=1S/C29H38N4O4/c1-4-16-33(17-5-2)29(36)25-18-24(28(35)32-22(3)23-12-8-6-9-13-23)19-26(20-25)37-21-27(34)31-15-11-7-10-14-30/h4-6,8-9,12-13,18-20,22H,1-2,7,10-11,14-17,21,30H2,3H3,(H,31,34)(H,32,35)/t22-/m1/s1
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PubMed
n/an/a 2.50E+4n/an/an/an/a4.522



Merck Research Laboratories



Assay Description
The assay was performed using a 96-well format on a HPLC equipped with four 96-well plate holders. Test compounds were preincubated with enzymes for ...


J Med Chem 47: 6117-9 (2004)


Article DOI: 10.1021/jm049388p
BindingDB Entry DOI: 10.7270/Q21C1V47
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16045
PNG
(3-{[(5-aminopentyl)carbamoyl]methoxy}-5-{[(1S)-1-p...)
Show SMILES C[C@H](NC(=O)c1cc(OCC(=O)NCCCCCN)cc(OS(=O)(=O)Cc2ccccc2)c1)c1ccccc1 |r|
Show InChI InChI=1S/C29H35N3O6S/c1-22(24-13-7-3-8-14-24)32-29(34)25-17-26(37-20-28(33)31-16-10-4-9-15-30)19-27(18-25)38-39(35,36)21-23-11-5-2-6-12-23/h2-3,5-8,11-14,17-19,22H,4,9-10,15-16,20-21,30H2,1H3,(H,31,33)(H,32,34)/t22-/m0/s1
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PubMed
n/an/a>1.00E+5n/an/an/an/a4.522



Merck Research Laboratories



Assay Description
The assay was performed using a 96-well format on a HPLC equipped with four 96-well plate holders. Test compounds were preincubated with enzymes for ...


J Med Chem 47: 6117-9 (2004)


Article DOI: 10.1021/jm049388p
BindingDB Entry DOI: 10.7270/Q21C1V47
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%