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Compile Data Set for Download or QSAR

Found 19 hits Enz. Inhib. hit(s) with all data for entry = 50046039   
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 2


(Homo sapiens (Human))
BDBM50092471
PNG
(CHEMBL3586130)
Show SMILES NC1=NC2CCC(CC2CS1)NC(=O)c1cccc(Cl)c1
Show InChI InChI=1S/C15H18ClN3OS.ClH/c16-11-3-1-2-9(6-11)14(20)18-12-4-5-13-10(7-12)8-21-15(17)19-13;/h1-3,6,10,12-13H,4-5,7-8H2,(H2,17,19)(H,18,20);1H
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n/an/a 497n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human BACE2


Bioorg Med Chem 23: 3260-8 (2015)


Article DOI: 10.1016/j.bmc.2015.04.062
BindingDB Entry DOI: 10.7270/Q2J67JNF
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM50092468
PNG
(CHEMBL3586133)
Show SMILES NC1=NC2CCC(CC2CS1)OC(=O)c1cccc(Cl)c1
Show InChI InChI=1S/C15H17ClN2O2S.C2HF3O2/c16-11-3-1-2-9(6-11)14(19)20-12-4-5-13-10(7-12)8-21-15(17)18-13;3-2(4,5)1(6)7/h1-3,6,10,12-13H,4-5,7-8H2,(H2,17,18);(H,6,7)
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n/an/a 584n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human BACE2


Bioorg Med Chem 23: 3260-8 (2015)


Article DOI: 10.1016/j.bmc.2015.04.062
BindingDB Entry DOI: 10.7270/Q2J67JNF
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50092468
PNG
(CHEMBL3586133)
Show SMILES NC1=NC2CCC(CC2CS1)OC(=O)c1cccc(Cl)c1
Show InChI InChI=1S/C15H17ClN2O2S.C2HF3O2/c16-11-3-1-2-9(6-11)14(19)20-12-4-5-13-10(7-12)8-21-15(17)18-13;3-2(4,5)1(6)7/h1-3,6,10,12-13H,4-5,7-8H2,(H2,17,18);(H,6,7)
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n/an/a 761n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 by mcaFRET assay


Bioorg Med Chem 23: 3260-8 (2015)


Article DOI: 10.1016/j.bmc.2015.04.062
BindingDB Entry DOI: 10.7270/Q2J67JNF
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM50092470
PNG
(CHEMBL3586131)
Show SMILES NC1=N[C@]23CC[C@@H](C[C@@H]2[C@@H](COC3)S1)NC(=O)c1cccc(Cl)c1
Show InChI InChI=1S/C17H20ClN3O2S.ClH/c18-11-3-1-2-10(6-11)15(22)20-12-4-5-17-9-23-8-14(13(17)7-12)24-16(19)21-17;/h1-3,6,12-14H,4-5,7-9H2,(H2,19,21)(H,20,22);1H/t12-,13+,14+,17-;/m0./s1
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n/an/a 1.34E+3n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human BACE2


Bioorg Med Chem 23: 3260-8 (2015)


Article DOI: 10.1016/j.bmc.2015.04.062
BindingDB Entry DOI: 10.7270/Q2J67JNF
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50092471
PNG
(CHEMBL3586130)
Show SMILES NC1=NC2CCC(CC2CS1)NC(=O)c1cccc(Cl)c1
Show InChI InChI=1S/C15H18ClN3OS.ClH/c16-11-3-1-2-9(6-11)14(20)18-12-4-5-13-10(7-12)8-21-15(17)19-13;/h1-3,6,10,12-13H,4-5,7-8H2,(H2,17,19)(H,18,20);1H
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n/an/a 1.83E+3n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 by mcaFRET assay


Bioorg Med Chem 23: 3260-8 (2015)


Article DOI: 10.1016/j.bmc.2015.04.062
BindingDB Entry DOI: 10.7270/Q2J67JNF
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50092470
PNG
(CHEMBL3586131)
Show SMILES NC1=N[C@]23CC[C@@H](C[C@@H]2[C@@H](COC3)S1)NC(=O)c1cccc(Cl)c1
Show InChI InChI=1S/C17H20ClN3O2S.ClH/c18-11-3-1-2-10(6-11)15(22)20-12-4-5-17-9-23-8-14(13(17)7-12)24-16(19)21-17;/h1-3,6,12-14H,4-5,7-9H2,(H2,19,21)(H,20,22);1H/t12-,13+,14+,17-;/m0./s1
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n/an/a 2.25E+3n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 by mcaFRET assay


Bioorg Med Chem 23: 3260-8 (2015)


Article DOI: 10.1016/j.bmc.2015.04.062
BindingDB Entry DOI: 10.7270/Q2J67JNF
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM50092472
PNG
(CHEMBL3586138)
Show SMILES NC1=NC2CCC(CC2CS1)NC(=O)c1ccccc1
Show InChI InChI=1S/C15H19N3OS.ClH/c16-15-18-13-7-6-12(8-11(13)9-20-15)17-14(19)10-4-2-1-3-5-10;/h1-5,11-13H,6-9H2,(H2,16,18)(H,17,19);1H
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n/an/a 1.11E+4n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human BACE2


Bioorg Med Chem 23: 3260-8 (2015)


Article DOI: 10.1016/j.bmc.2015.04.062
BindingDB Entry DOI: 10.7270/Q2J67JNF
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50092472
PNG
(CHEMBL3586138)
Show SMILES NC1=NC2CCC(CC2CS1)NC(=O)c1ccccc1
Show InChI InChI=1S/C15H19N3OS.ClH/c16-15-18-13-7-6-12(8-11(13)9-20-15)17-14(19)10-4-2-1-3-5-10;/h1-5,11-13H,6-9H2,(H2,16,18)(H,17,19);1H
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n/an/a 2.17E+4n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 by mcaFRET assay


Bioorg Med Chem 23: 3260-8 (2015)


Article DOI: 10.1016/j.bmc.2015.04.062
BindingDB Entry DOI: 10.7270/Q2J67JNF
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM50092469
PNG
(CHEMBL3586132)
Show SMILES NC1=NC23COCC2(CS1)CC(CC3)NC(=O)c1cccc(Cl)c1
Show InChI InChI=1S/C17H20ClN3O2S.ClH/c18-12-3-1-2-11(6-12)14(22)20-13-4-5-17-9-23-8-16(17,7-13)10-24-15(19)21-17;/h1-3,6,13H,4-5,7-10H2,(H2,19,21)(H,20,22);1H
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n/an/a 2.27E+4n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human BACE2


Bioorg Med Chem 23: 3260-8 (2015)


Article DOI: 10.1016/j.bmc.2015.04.062
BindingDB Entry DOI: 10.7270/Q2J67JNF
More data for this
Ligand-Target Pair
Beta-secretase 2


(Homo sapiens (Human))
BDBM50092467
PNG
(CHEMBL3586137)
Show SMILES NC1=NC2CCC(CC2CS1)NC(=O)c1ccc(F)cn1
Show InChI InChI=1S/C14H17FN4OS.ClH/c15-9-1-3-12(17-6-9)13(20)18-10-2-4-11-8(5-10)7-21-14(16)19-11;/h1,3,6,8,10-11H,2,4-5,7H2,(H2,16,19)(H,18,20);1H
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n/an/a 2.63E+4n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human BACE2


Bioorg Med Chem 23: 3260-8 (2015)


Article DOI: 10.1016/j.bmc.2015.04.062
BindingDB Entry DOI: 10.7270/Q2J67JNF
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50092469
PNG
(CHEMBL3586132)
Show SMILES NC1=NC23COCC2(CS1)CC(CC3)NC(=O)c1cccc(Cl)c1
Show InChI InChI=1S/C17H20ClN3O2S.ClH/c18-12-3-1-2-11(6-12)14(22)20-13-4-5-17-9-23-8-16(17,7-13)10-24-15(19)21-17;/h1-3,6,13H,4-5,7-10H2,(H2,19,21)(H,20,22);1H
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n/an/a 3.61E+4n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 by mcaFRET assay


Bioorg Med Chem 23: 3260-8 (2015)


Article DOI: 10.1016/j.bmc.2015.04.062
BindingDB Entry DOI: 10.7270/Q2J67JNF
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50092467
PNG
(CHEMBL3586137)
Show SMILES NC1=NC2CCC(CC2CS1)NC(=O)c1ccc(F)cn1
Show InChI InChI=1S/C14H17FN4OS.ClH/c15-9-1-3-12(17-6-9)13(20)18-10-2-4-11-8(5-10)7-21-14(16)19-11;/h1,3,6,8,10-11H,2,4-5,7H2,(H2,16,19)(H,18,20);1H
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n/an/a 3.75E+4n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 by mcaFRET assay


Bioorg Med Chem 23: 3260-8 (2015)


Article DOI: 10.1016/j.bmc.2015.04.062
BindingDB Entry DOI: 10.7270/Q2J67JNF
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (human))
BDBM50092468
PNG
(CHEMBL3586133)
Show SMILES NC1=NC2CCC(CC2CS1)OC(=O)c1cccc(Cl)c1
Show InChI InChI=1S/C15H17ClN2O2S.C2HF3O2/c16-11-3-1-2-9(6-11)14(19)20-12-4-5-13-10(7-12)8-21-15(17)18-13;3-2(4,5)1(6)7/h1-3,6,10,12-13H,4-5,7-8H2,(H2,17,18);(H,6,7)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin D


Bioorg Med Chem 23: 3260-8 (2015)


Article DOI: 10.1016/j.bmc.2015.04.062
BindingDB Entry DOI: 10.7270/Q2J67JNF
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (human))
BDBM50092471
PNG
(CHEMBL3586130)
Show SMILES NC1=NC2CCC(CC2CS1)NC(=O)c1cccc(Cl)c1
Show InChI InChI=1S/C15H18ClN3OS.ClH/c16-11-3-1-2-9(6-11)14(20)18-12-4-5-13-10(7-12)8-21-15(17)19-13;/h1-3,6,10,12-13H,4-5,7-8H2,(H2,17,19)(H,18,20);1H
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n/an/a>1.00E+5n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin D


Bioorg Med Chem 23: 3260-8 (2015)


Article DOI: 10.1016/j.bmc.2015.04.062
BindingDB Entry DOI: 10.7270/Q2J67JNF
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (human))
BDBM50092469
PNG
(CHEMBL3586132)
Show SMILES NC1=NC23COCC2(CS1)CC(CC3)NC(=O)c1cccc(Cl)c1
Show InChI InChI=1S/C17H20ClN3O2S.ClH/c18-12-3-1-2-11(6-12)14(22)20-13-4-5-17-9-23-8-16(17,7-13)10-24-15(19)21-17;/h1-3,6,13H,4-5,7-10H2,(H2,19,21)(H,20,22);1H
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n/an/a 2.77E+5n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin D


Bioorg Med Chem 23: 3260-8 (2015)


Article DOI: 10.1016/j.bmc.2015.04.062
BindingDB Entry DOI: 10.7270/Q2J67JNF
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (human))
BDBM50092470
PNG
(CHEMBL3586131)
Show SMILES NC1=N[C@]23CC[C@@H](C[C@@H]2[C@@H](COC3)S1)NC(=O)c1cccc(Cl)c1
Show InChI InChI=1S/C17H20ClN3O2S.ClH/c18-11-3-1-2-10(6-11)15(22)20-12-4-5-17-9-23-8-14(13(17)7-12)24-16(19)21-17;/h1-3,6,12-14H,4-5,7-9H2,(H2,19,21)(H,20,22);1H/t12-,13+,14+,17-;/m0./s1
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n/an/a>3.00E+5n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin D


Bioorg Med Chem 23: 3260-8 (2015)


Article DOI: 10.1016/j.bmc.2015.04.062
BindingDB Entry DOI: 10.7270/Q2J67JNF
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (human))
BDBM50092467
PNG
(CHEMBL3586137)
Show SMILES NC1=NC2CCC(CC2CS1)NC(=O)c1ccc(F)cn1
Show InChI InChI=1S/C14H17FN4OS.ClH/c15-9-1-3-12(17-6-9)13(20)18-10-2-4-11-8(5-10)7-21-14(16)19-11;/h1,3,6,8,10-11H,2,4-5,7H2,(H2,16,19)(H,18,20);1H
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n/an/a>3.00E+5n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin D


Bioorg Med Chem 23: 3260-8 (2015)


Article DOI: 10.1016/j.bmc.2015.04.062
BindingDB Entry DOI: 10.7270/Q2J67JNF
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (human))
BDBM50092472
PNG
(CHEMBL3586138)
Show SMILES NC1=NC2CCC(CC2CS1)NC(=O)c1ccccc1
Show InChI InChI=1S/C15H19N3OS.ClH/c16-15-18-13-7-6-12(8-11(13)9-20-15)17-14(19)10-4-2-1-3-5-10;/h1-5,11-13H,6-9H2,(H2,16,18)(H,17,19);1H
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n/an/a 7.97E+5n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin D


Bioorg Med Chem 23: 3260-8 (2015)


Article DOI: 10.1016/j.bmc.2015.04.062
BindingDB Entry DOI: 10.7270/Q2J67JNF
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50092473
PNG
(CHEMBL3586134)
Show SMILES NC1=NC2CCCCC2CS1
Show InChI InChI=1S/C8H14N2S/c9-8-10-7-4-2-1-3-6(7)5-11-8/h6-7H,1-5H2,(H2,9,10)
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n/an/a 4.00E+6n/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human BACE1 by mcaFRET assay


Bioorg Med Chem 23: 3260-8 (2015)


Article DOI: 10.1016/j.bmc.2015.04.062
BindingDB Entry DOI: 10.7270/Q2J67JNF
More data for this
Ligand-Target Pair