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PubMed code 14741251

Compile data set for download or QSAR
Found 12 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))
BDBM50139111
PNG
((4R,6S,7S)-7-[(S)-3-Carboxy-3-(3-methyl-butyrylami...)
Show SMILES CC(C)CNC(=O)[C@H](CCC(O)=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)C[C@H](NC(=O)CC(C)C)C(O)=O
Show InChI InChI=1S/C28H43N3O8/c1-17(2)12-24(33)31-22(28(38)39)15-25(34)30-21(13-19-8-6-5-7-9-19)23(32)14-20(10-11-26(35)36)27(37)29-16-18(3)4/h5-9,17-18,20-23,32H,10-16H2,1-4H3,(H,29,37)(H,30,34)(H,31,33)(H,35,36)(H,38,39)/t20-,21+,22+,23+/m1/s1
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1.70E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Tested for inhibition of Beta-secretase 1 (BACE 1) expressed in insect cell using baculovirus


Bioorg Med Chem Lett 14: 601-4 (2004)


BindingDB Entry DOI: 10.7270/Q21835X0
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50139112
PNG
((S)-N-((1S,2S,4R)-1-Benzyl-2,6-dihydroxy-4-isobuty...)
Show SMILES CC(C)CNC(=O)[C@H](CCO)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)C[C@H](NC(=O)CC(C)C)C(O)=O
Show InChI InChI=1S/C27H43N3O7/c1-17(2)12-24(33)30-22(27(36)37)15-25(34)29-21(13-19-8-6-5-7-9-19)23(32)14-20(10-11-31)26(35)28-16-18(3)4/h5-9,17-18,20-23,31-32H,10-16H2,1-4H3,(H,28,35)(H,29,34)(H,30,33)(H,36,37)/t20-,21+,22+,23+/m1/s1
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1.90E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Tested for inhibition of Beta-secretase 1 (BACE 1) expressed in insect cell using baculovirus


Bioorg Med Chem Lett 14: 601-4 (2004)


BindingDB Entry DOI: 10.7270/Q21835X0
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50139109
PNG
((S)-N-((1S,2S,4R)-6-Acetoxy-1-benzyl-2-hydroxy-4-i...)
Show SMILES CC(C)CNC(=O)[C@H](CCOC(C)=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)C[C@H](NC(=O)CC(C)C)C(O)=O
Show InChI InChI=1S/C29H45N3O8/c1-18(2)13-26(35)32-24(29(38)39)16-27(36)31-23(14-21-9-7-6-8-10-21)25(34)15-22(11-12-40-20(5)33)28(37)30-17-19(3)4/h6-10,18-19,22-25,34H,11-17H2,1-5H3,(H,30,37)(H,31,36)(H,32,35)(H,38,39)/t22-,23+,24+,25+/m1/s1
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1.90E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of human renin


Bioorg Med Chem Lett 14: 601-4 (2004)


BindingDB Entry DOI: 10.7270/Q21835X0
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50139109
PNG
((S)-N-((1S,2S,4R)-6-Acetoxy-1-benzyl-2-hydroxy-4-i...)
Show SMILES CC(C)CNC(=O)[C@H](CCOC(C)=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)C[C@H](NC(=O)CC(C)C)C(O)=O
Show InChI InChI=1S/C29H45N3O8/c1-18(2)13-26(35)32-24(29(38)39)16-27(36)31-23(14-21-9-7-6-8-10-21)25(34)15-22(11-12-40-20(5)33)28(37)30-17-19(3)4/h6-10,18-19,22-25,34H,11-17H2,1-5H3,(H,30,37)(H,31,36)(H,32,35)(H,38,39)/t22-,23+,24+,25+/m1/s1
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2.20E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of cathepsin D


Bioorg Med Chem Lett 14: 601-4 (2004)


BindingDB Entry DOI: 10.7270/Q21835X0
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50139109
PNG
((S)-N-((1S,2S,4R)-6-Acetoxy-1-benzyl-2-hydroxy-4-i...)
Show SMILES CC(C)CNC(=O)[C@H](CCOC(C)=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)C[C@H](NC(=O)CC(C)C)C(O)=O
Show InChI InChI=1S/C29H45N3O8/c1-18(2)13-26(35)32-24(29(38)39)16-27(36)31-23(14-21-9-7-6-8-10-21)25(34)15-22(11-12-40-20(5)33)28(37)30-17-19(3)4/h6-10,18-19,22-25,34H,11-17H2,1-5H3,(H,30,37)(H,31,36)(H,32,35)(H,38,39)/t22-,23+,24+,25+/m1/s1
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2.70E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Tested for inhibition of Beta-secretase 1 (BACE 1) expressed in insect cell using baculovirus


Bioorg Med Chem Lett 14: 601-4 (2004)


BindingDB Entry DOI: 10.7270/Q21835X0
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50139112
PNG
((S)-N-((1S,2S,4R)-1-Benzyl-2,6-dihydroxy-4-isobuty...)
Show SMILES CC(C)CNC(=O)[C@H](CCO)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)C[C@H](NC(=O)CC(C)C)C(O)=O
Show InChI InChI=1S/C27H43N3O7/c1-17(2)12-24(33)30-22(27(36)37)15-25(34)29-21(13-19-8-6-5-7-9-19)23(32)14-20(10-11-31)26(35)28-16-18(3)4/h5-9,17-18,20-23,31-32H,10-16H2,1-4H3,(H,28,35)(H,29,34)(H,30,33)(H,36,37)/t20-,21+,22+,23+/m1/s1
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1.09E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of human renin


Bioorg Med Chem Lett 14: 601-4 (2004)


BindingDB Entry DOI: 10.7270/Q21835X0
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50139112
PNG
((S)-N-((1S,2S,4R)-1-Benzyl-2,6-dihydroxy-4-isobuty...)
Show SMILES CC(C)CNC(=O)[C@H](CCO)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)C[C@H](NC(=O)CC(C)C)C(O)=O
Show InChI InChI=1S/C27H43N3O7/c1-17(2)12-24(33)30-22(27(36)37)15-25(34)29-21(13-19-8-6-5-7-9-19)23(32)14-20(10-11-31)26(35)28-16-18(3)4/h5-9,17-18,20-23,31-32H,10-16H2,1-4H3,(H,28,35)(H,29,34)(H,30,33)(H,36,37)/t20-,21+,22+,23+/m1/s1
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1.25E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of cathepsin D


Bioorg Med Chem Lett 14: 601-4 (2004)


BindingDB Entry DOI: 10.7270/Q21835X0
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50139110
PNG
((S)-N-((1S,2S,4R)-1-Benzyl-2-hydroxy-4-isobutylcar...)
Show SMILES CCC[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)C[C@H](NC(=O)CC(C)C)C(O)=O)C(=O)NCC(C)C
Show InChI InChI=1S/C28H45N3O6/c1-6-10-21(27(35)29-17-19(4)5)15-24(32)22(14-20-11-8-7-9-12-20)30-26(34)16-23(28(36)37)31-25(33)13-18(2)3/h7-9,11-12,18-19,21-24,32H,6,10,13-17H2,1-5H3,(H,29,35)(H,30,34)(H,31,33)(H,36,37)/t21-,22+,23+,24+/m1/s1
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2.44E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of human renin


Bioorg Med Chem Lett 14: 601-4 (2004)


BindingDB Entry DOI: 10.7270/Q21835X0
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50139110
PNG
((S)-N-((1S,2S,4R)-1-Benzyl-2-hydroxy-4-isobutylcar...)
Show SMILES CCC[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)C[C@H](NC(=O)CC(C)C)C(O)=O)C(=O)NCC(C)C
Show InChI InChI=1S/C28H45N3O6/c1-6-10-21(27(35)29-17-19(4)5)15-24(32)22(14-20-11-8-7-9-12-20)30-26(34)16-23(28(36)37)31-25(33)13-18(2)3/h7-9,11-12,18-19,21-24,32H,6,10,13-17H2,1-5H3,(H,29,35)(H,30,34)(H,31,33)(H,36,37)/t21-,22+,23+,24+/m1/s1
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2.80E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of cathepsin D


Bioorg Med Chem Lett 14: 601-4 (2004)


BindingDB Entry DOI: 10.7270/Q21835X0
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50139110
PNG
((S)-N-((1S,2S,4R)-1-Benzyl-2-hydroxy-4-isobutylcar...)
Show SMILES CCC[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)C[C@H](NC(=O)CC(C)C)C(O)=O)C(=O)NCC(C)C
Show InChI InChI=1S/C28H45N3O6/c1-6-10-21(27(35)29-17-19(4)5)15-24(32)22(14-20-11-8-7-9-12-20)30-26(34)16-23(28(36)37)31-25(33)13-18(2)3/h7-9,11-12,18-19,21-24,32H,6,10,13-17H2,1-5H3,(H,29,35)(H,30,34)(H,31,33)(H,36,37)/t21-,22+,23+,24+/m1/s1
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6.95E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Tested for inhibition of Beta-secretase 1 (BACE 1) expressed in insect cell using baculovirus


Bioorg Med Chem Lett 14: 601-4 (2004)


BindingDB Entry DOI: 10.7270/Q21835X0
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50139111
PNG
((4R,6S,7S)-7-[(S)-3-Carboxy-3-(3-methyl-butyrylami...)
Show SMILES CC(C)CNC(=O)[C@H](CCC(O)=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)C[C@H](NC(=O)CC(C)C)C(O)=O
Show InChI InChI=1S/C28H43N3O8/c1-17(2)12-24(33)31-22(28(38)39)15-25(34)30-21(13-19-8-6-5-7-9-19)23(32)14-20(10-11-26(35)36)27(37)29-16-18(3)4/h5-9,17-18,20-23,32H,10-16H2,1-4H3,(H,29,37)(H,30,34)(H,31,33)(H,35,36)(H,38,39)/t20-,21+,22+,23+/m1/s1
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7.36E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of human renin


Bioorg Med Chem Lett 14: 601-4 (2004)


BindingDB Entry DOI: 10.7270/Q21835X0
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50139111
PNG
((4R,6S,7S)-7-[(S)-3-Carboxy-3-(3-methyl-butyrylami...)
Show SMILES CC(C)CNC(=O)[C@H](CCC(O)=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)C[C@H](NC(=O)CC(C)C)C(O)=O
Show InChI InChI=1S/C28H43N3O8/c1-17(2)12-24(33)31-22(28(38)39)15-25(34)30-21(13-19-8-6-5-7-9-19)23(32)14-20(10-11-26(35)36)27(37)29-16-18(3)4/h5-9,17-18,20-23,32H,10-16H2,1-4H3,(H,29,37)(H,30,34)(H,31,33)(H,35,36)(H,38,39)/t20-,21+,22+,23+/m1/s1
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7.97E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of cathepsin D


Bioorg Med Chem Lett 14: 601-4 (2004)


BindingDB Entry DOI: 10.7270/Q21835X0
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%