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PubMed code 19345096

Compile data set for download or QSAR
Found 10 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))		BDBM50277598
PNG
(CHEMBL453211 | N-((2S,3S)-4-(3-(2H-tetrazol-5-yl)p...)
Show SMILES O[C@@H]([C@H](Cc1ccccc1)NC(=O)c1cc(Br)cc(n1)C(=O)N1COC[C@@H]1c1ccc(F)cc1)C(=O)Nc1cccc(c1)-c1nnn[nH]1 |r|
Show InChI InChI=1S/C33H28BrFN8O5/c34-22-15-26(37-27(16-22)33(47)43-18-48-17-28(43)20-9-11-23(35)12-10-20)31(45)38-25(13-19-5-2-1-3-6-19)29(44)32(46)36-24-8-4-7-21(14-24)30-39-41-42-40-30/h1-12,14-16,25,28-29,44H,13,17-18H2,(H,36,46)(H,38,45)(H,39,40,41,42)/t25-,28+,29-/m0/s1
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n/an/a 9n/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Arg235 region of BACE1 by FRET assay

Bioorg Med Chem Lett 19: 2435-9 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.049
BindingDB Entry DOI: 10.7270/Q27D2V1G
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50277599
PNG
(CHEMBL507541 | N-((2S,3S)-4-(3-(2H-tetrazol-5-yl)p...)
Show SMILES O[C@@H]([C@H](Cc1ccccc1)NC(=O)c1cc(I)cc(n1)C(=O)N1COC[C@@H]1c1ccc(F)cc1)C(=O)Nc1cccc(c1)-c1nnn[nH]1 |r|
Show InChI InChI=1S/C33H28FIN8O5/c34-22-11-9-20(10-12-22)28-17-48-18-43(28)33(47)27-16-23(35)15-26(37-27)31(45)38-25(13-19-5-2-1-3-6-19)29(44)32(46)36-24-8-4-7-21(14-24)30-39-41-42-40-30/h1-12,14-16,25,28-29,44H,13,17-18H2,(H,36,46)(H,38,45)(H,39,40,41,42)/t25-,28+,29-/m0/s1
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n/an/a 10n/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Arg235 region of BACE1 by FRET assay

Bioorg Med Chem Lett 19: 2435-9 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.049
BindingDB Entry DOI: 10.7270/Q27D2V1G
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50277597
PNG
(CHEMBL501242 | N-((2S,3S)-4-(3-(2H-tetrazol-5-yl)p...)
Show SMILES O[C@@H]([C@H](Cc1ccccc1)NC(=O)c1cc(Cl)cc(n1)C(=O)N1COC[C@@H]1c1ccc(F)cc1)C(=O)Nc1cccc(c1)-c1nnn[nH]1 |r|
Show InChI InChI=1S/C33H28ClFN8O5/c34-22-15-26(37-27(16-22)33(47)43-18-48-17-28(43)20-9-11-23(35)12-10-20)31(45)38-25(13-19-5-2-1-3-6-19)29(44)32(46)36-24-8-4-7-21(14-24)30-39-41-42-40-30/h1-12,14-16,25,28-29,44H,13,17-18H2,(H,36,46)(H,38,45)(H,39,40,41,42)/t25-,28+,29-/m0/s1
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n/an/a 13n/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Arg235 region of BACE1 by FRET assay

Bioorg Med Chem Lett 19: 2435-9 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.049
BindingDB Entry DOI: 10.7270/Q27D2V1G
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50277595
PNG
(CHEMBL445281 | N-((2S,3S)-4-(3-(2H-tetrazol-5-yl)p...)
Show SMILES O[C@@H]([C@H](Cc1ccccc1)NC(=O)c1cc(Br)cc(n1)C(=O)N1COC[C@@H]1c1ccccc1)C(=O)Nc1cccc(c1)-c1nnn[nH]1 |r|
Show InChI InChI=1S/C33H29BrN8O5/c34-23-16-26(36-27(17-23)33(46)42-19-47-18-28(42)21-10-5-2-6-11-21)31(44)37-25(14-20-8-3-1-4-9-20)29(43)32(45)35-24-13-7-12-22(15-24)30-38-40-41-39-30/h1-13,15-17,25,28-29,43H,14,18-19H2,(H,35,45)(H,37,44)(H,38,39,40,41)/t25-,28+,29-/m0/s1
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Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Arg235 region of BACE1 by FRET assay

Bioorg Med Chem Lett 19: 2435-9 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.049
BindingDB Entry DOI: 10.7270/Q27D2V1G
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50277594
PNG
(CHEMBL448015 | N-((2S,3S)-4-(3-(2H-tetrazol-5-yl)p...)
Show SMILES O[C@@H]([C@H](Cc1ccccc1)NC(=O)c1cc(Cl)cc(n1)C(=O)N1COC[C@@H]1c1ccccc1)C(=O)Nc1cccc(c1)-c1nnn[nH]1 |r|
Show InChI InChI=1S/C33H29ClN8O5/c34-23-16-26(36-27(17-23)33(46)42-19-47-18-28(42)21-10-5-2-6-11-21)31(44)37-25(14-20-8-3-1-4-9-20)29(43)32(45)35-24-13-7-12-22(15-24)30-38-40-41-39-30/h1-13,15-17,25,28-29,43H,14,18-19H2,(H,35,45)(H,37,44)(H,38,39,40,41)/t25-,28+,29-/m0/s1
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n/an/a 22n/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Arg235 region of BACE1 by FRET assay

Bioorg Med Chem Lett 19: 2435-9 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.049
BindingDB Entry DOI: 10.7270/Q27D2V1G
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50277596
PNG
(CHEMBL504917 | N-((2S,3S)-4-(3-(2H-tetrazol-5-yl)p...)
Show SMILES O[C@@H]([C@H](Cc1ccccc1)NC(=O)c1cc(I)cc(n1)C(=O)N1COC[C@@H]1c1ccccc1)C(=O)Nc1cccc(c1)-c1nnn[nH]1 |r|
Show InChI InChI=1S/C33H29IN8O5/c34-23-16-26(36-27(17-23)33(46)42-19-47-18-28(42)21-10-5-2-6-11-21)31(44)37-25(14-20-8-3-1-4-9-20)29(43)32(45)35-24-13-7-12-22(15-24)30-38-40-41-39-30/h1-13,15-17,25,28-29,43H,14,18-19H2,(H,35,45)(H,37,44)(H,38,39,40,41)/t25-,28+,29-/m0/s1
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n/an/a 24n/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Arg235 region of BACE1 by FRET assay

Bioorg Med Chem Lett 19: 2435-9 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.049
BindingDB Entry DOI: 10.7270/Q27D2V1G
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50234644
PNG
(CHEMBL400043 | N-((2S,3S)-4-(3-(2H-tetrazol-5-yl)p...)
Show SMILES O[C@@H]([C@H](Cc1ccccc1)NC(=O)c1cc(=O)cc(o1)C(=O)N1COC[C@@H]1c1ccccc1)C(=O)Nc1cccc(c1)-c1nnn[nH]1 |r|
Show InChI InChI=1S/C33H29N7O7/c41-24-16-27(47-28(17-24)33(45)40-19-46-18-26(40)21-10-5-2-6-11-21)31(43)35-25(14-20-8-3-1-4-9-20)29(42)32(44)34-23-13-7-12-22(15-23)30-36-38-39-37-30/h1-13,15-17,25-26,29,42H,14,18-19H2,(H,34,44)(H,35,43)(H,36,37,38,39)/t25-,26+,29-/m0/s1
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Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Arg235 region of BACE1 by FRET assay

Bioorg Med Chem Lett 19: 2435-9 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.049
BindingDB Entry DOI: 10.7270/Q27D2V1G
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50234646
PNG
(2-(((2S,3S)-4-(3-(2H-tetrazol-5-yl)phenylamino)-3-...)
Show SMILES CS(=O)(=O)Oc1cc(nc(c1)C(=O)N1COC[C@@H]1c1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)Nc1cccc(c1)-c1nnn[nH]1 |r|
Show InChI InChI=1S/C34H32N8O8S/c1-51(47,48)50-25-17-27(36-28(18-25)34(46)42-20-49-19-29(42)22-11-6-3-7-12-22)32(44)37-26(15-21-9-4-2-5-10-21)30(43)33(45)35-24-14-8-13-23(16-24)31-38-40-41-39-31/h2-14,16-18,26,29-30,43H,15,19-20H2,1H3,(H,35,45)(H,37,44)(H,38,39,40,41)/t26-,29+,30-/m0/s1
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Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Arg235 region of BACE1 by FRET assay

Bioorg Med Chem Lett 19: 2435-9 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.049
BindingDB Entry DOI: 10.7270/Q27D2V1G
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50234643
PNG
(CHEMBL399839 | N-((2S,3S)-4-(3-(2H-tetrazol-5-yl)p...)
Show SMILES O[C@@H]([C@H](Cc1ccccc1)NC(=O)c1cccc(n1)C(=O)N1COC[C@@H]1c1ccccc1)C(=O)Nc1cccc(c1)-c1nnn[nH]1 |r|
Show InChI InChI=1S/C33H30N8O5/c42-29(32(44)34-24-14-7-13-23(18-24)30-37-39-40-38-30)27(17-21-9-3-1-4-10-21)36-31(43)25-15-8-16-26(35-25)33(45)41-20-46-19-28(41)22-11-5-2-6-12-22/h1-16,18,27-29,42H,17,19-20H2,(H,34,44)(H,36,43)(H,37,38,39,40)/t27-,28+,29-/m0/s1
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n/an/a 140n/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Arg235 region of BACE1 by FRET assay

Bioorg Med Chem Lett 19: 2435-9 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.049
BindingDB Entry DOI: 10.7270/Q27D2V1G
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))		BDBM50234645
PNG
(CHEMBL253865 | N-((2S,3S)-4-(3-(2H-tetrazol-5-yl)p...)
Show SMILES O[C@@H]([C@H](Cc1ccccc1)NC(=O)c1cc(O)cc(n1)C(=O)N1COC[C@@H]1c1ccccc1)C(=O)Nc1cccc(c1)-c1nnn[nH]1 |r|
Show InChI InChI=1S/C33H30N8O6/c42-24-16-26(35-27(17-24)33(46)41-19-47-18-28(41)21-10-5-2-6-11-21)31(44)36-25(14-20-8-3-1-4-9-20)29(43)32(45)34-23-13-7-12-22(15-23)30-37-39-40-38-30/h1-13,15-17,25,28-29,43H,14,18-19H2,(H,34,45)(H,35,42)(H,36,44)(H,37,38,39,40)/t25-,28+,29-/m0/s1
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n/an/a 360n/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Arg235 region of BACE1 by FRET assay

Bioorg Med Chem Lett 19: 2435-9 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.049
BindingDB Entry DOI: 10.7270/Q27D2V1G
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%