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Compile Data Set for Download or QSAR

Found 21 hits Enz. Inhib. hit(s) with all data for entry = 50002281   
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
Lysosomal acid glucosylceramidase


(Homo sapiens (Human))
BDBM50456589
PNG
(CHEMBL4211283)
Show SMILES O[C@@H]1CN[C@@H](Cn2cc(nn2)-c2ccccc2)[C@@H]1O |r|
Show InChI InChI=1S/C13H16N4O2/c18-12-6-14-11(13(12)19)8-17-7-10(15-16-17)9-4-2-1-3-5-9/h1-5,7,11-14,18-19H,6,8H2/t11-,12+,13-/m0/s1
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n/an/a 1.10E+4n/an/an/an/an/an/a



University of Seville

Curated by ChEMBL


Assay Description
Inhibition of human lysosomal beta-glucocerebrosidase using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate preincubated for 45 mins followe...


Eur J Med Chem 138: 532-542 (2017)


Article DOI: 10.1016/j.ejmech.2017.06.055
BindingDB Entry DOI: 10.7270/Q2T43WQR
More data for this
Ligand-Target Pair
Alpha-galactosidase


(Coffea arabica (Coffee beans))
BDBM50456585
PNG
(CHEMBL4218664)
Show SMILES COc1ccc(cc1)-c1cn(C[C@H]2NC[C@@H](O)[C@H]2O)nn1 |r|
Show InChI InChI=1S/C14H18N4O3/c1-21-10-4-2-9(3-5-10)11-7-18(17-16-11)8-12-14(20)13(19)6-15-12/h2-5,7,12-15,19-20H,6,8H2,1H3/t12-,13-,14+/m1/s1
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n/an/a 1.30E+4n/an/an/an/an/an/a



University of Seville

Curated by ChEMBL


Assay Description
Inhibition of coffee beans alpha-galactosidase using p-nitrophenyl glycopyranoside preincubated for 5 mins followed by substrate addition measured af...


Eur J Med Chem 138: 532-542 (2017)


Article DOI: 10.1016/j.ejmech.2017.06.055
BindingDB Entry DOI: 10.7270/Q2T43WQR
More data for this
Ligand-Target Pair
Alpha-galactosidase


(Coffea arabica (Coffee beans))
BDBM50456590
PNG
(CHEMBL4206239)
Show SMILES O[C@@H]1CN[C@H](Cn2cc(nn2)-c2ccccc2)[C@@H]1O |r|
Show InChI InChI=1S/C13H16N4O2/c18-12-6-14-11(13(12)19)8-17-7-10(15-16-17)9-4-2-1-3-5-9/h1-5,7,11-14,18-19H,6,8H2/t11-,12-,13+/m1/s1
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n/an/a 1.40E+4n/an/an/an/an/an/a



University of Seville

Curated by ChEMBL


Assay Description
Inhibition of coffee beans alpha-galactosidase using p-nitrophenyl glycopyranoside preincubated for 5 mins followed by substrate addition measured af...


Eur J Med Chem 138: 532-542 (2017)


Article DOI: 10.1016/j.ejmech.2017.06.055
BindingDB Entry DOI: 10.7270/Q2T43WQR
More data for this
Ligand-Target Pair
Alpha-galactosidase


(Coffea arabica (Coffee beans))
BDBM50456587
PNG
(CHEMBL4209809)
Show SMILES OCc1ccc(cc1)-c1cn(C[C@H]2NC[C@@H](O)[C@H]2O)nn1 |r|
Show InChI InChI=1S/C14H18N4O3/c19-8-9-1-3-10(4-2-9)11-6-18(17-16-11)7-12-14(21)13(20)5-15-12/h1-4,6,12-15,19-21H,5,7-8H2/t12-,13-,14+/m1/s1
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n/an/a 1.40E+4n/an/an/an/an/an/a



University of Seville

Curated by ChEMBL


Assay Description
Inhibition of coffee beans alpha-galactosidase using p-nitrophenyl glycopyranoside preincubated for 5 mins followed by substrate addition measured af...


Eur J Med Chem 138: 532-542 (2017)


Article DOI: 10.1016/j.ejmech.2017.06.055
BindingDB Entry DOI: 10.7270/Q2T43WQR
More data for this
Ligand-Target Pair
Alpha-galactosidase


(Coffea arabica (Coffee beans))
BDBM50456586
PNG
(CHEMBL4205735)
Show SMILES COc1ccc2cc(ccc2c1)-c1cn(C[C@H]2NC[C@@H](O)[C@H]2O)nn1 |r|
Show InChI InChI=1S/C18H20N4O3/c1-25-14-5-4-11-6-13(3-2-12(11)7-14)15-9-22(21-20-15)10-16-18(24)17(23)8-19-16/h2-7,9,16-19,23-24H,8,10H2,1H3/t16-,17-,18+/m1/s1
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n/an/a 1.70E+4n/an/an/an/an/an/a



University of Seville

Curated by ChEMBL


Assay Description
Inhibition of coffee beans alpha-galactosidase using p-nitrophenyl glycopyranoside preincubated for 5 mins followed by substrate addition measured af...


Eur J Med Chem 138: 532-542 (2017)


Article DOI: 10.1016/j.ejmech.2017.06.055
BindingDB Entry DOI: 10.7270/Q2T43WQR
More data for this
Ligand-Target Pair
Lysosomal acid glucosylceramidase


(Homo sapiens (Human))
BDBM50456586
PNG
(CHEMBL4205735)
Show SMILES COc1ccc2cc(ccc2c1)-c1cn(C[C@H]2NC[C@@H](O)[C@H]2O)nn1 |r|
Show InChI InChI=1S/C18H20N4O3/c1-25-14-5-4-11-6-13(3-2-12(11)7-14)15-9-22(21-20-15)10-16-18(24)17(23)8-19-16/h2-7,9,16-19,23-24H,8,10H2,1H3/t16-,17-,18+/m1/s1
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n/an/a 1.90E+4n/an/an/an/an/an/a



University of Seville

Curated by ChEMBL


Assay Description
Inhibition of human lysosomal beta-glucocerebrosidase using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate preincubated for 45 mins followe...


Eur J Med Chem 138: 532-542 (2017)


Article DOI: 10.1016/j.ejmech.2017.06.055
BindingDB Entry DOI: 10.7270/Q2T43WQR
More data for this
Ligand-Target Pair
Lysosomal acid glucosylceramidase


(Homo sapiens (Human))
BDBM50456591
PNG
(CHEMBL4214151)
Show SMILES [#6][Si;v4]([#6])([#6])[#6]-c1cn(-[#6]-[#6@@H]-2-[#7]-[#6]-[#6@@H](-[#8])-[#6@H]-2-[#8])nn1 |r|
Show InChI InChI=1S/C11H22N4O2Si/c1-18(2,3)7-8-5-15(14-13-8)6-9-11(17)10(16)4-12-9/h5,9-12,16-17H,4,6-7H2,1-3H3/t9-,10+,11-/m0/s1
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n/an/a 1.90E+4n/an/an/an/an/an/a



University of Seville

Curated by ChEMBL


Assay Description
Inhibition of human lysosomal beta-glucocerebrosidase using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate preincubated for 45 mins followe...


Eur J Med Chem 138: 532-542 (2017)


Article DOI: 10.1016/j.ejmech.2017.06.055
BindingDB Entry DOI: 10.7270/Q2T43WQR
More data for this
Ligand-Target Pair
Lysosomal acid glucosylceramidase


(Homo sapiens (Human))
BDBM50456590
PNG
(CHEMBL4206239)
Show SMILES O[C@@H]1CN[C@H](Cn2cc(nn2)-c2ccccc2)[C@@H]1O |r|
Show InChI InChI=1S/C13H16N4O2/c18-12-6-14-11(13(12)19)8-17-7-10(15-16-17)9-4-2-1-3-5-9/h1-5,7,11-14,18-19H,6,8H2/t11-,12-,13+/m1/s1
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n/an/a 2.80E+4n/an/an/an/an/an/a



University of Seville

Curated by ChEMBL


Assay Description
Inhibition of human lysosomal beta-glucocerebrosidase using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate preincubated for 45 mins followe...


Eur J Med Chem 138: 532-542 (2017)


Article DOI: 10.1016/j.ejmech.2017.06.055
BindingDB Entry DOI: 10.7270/Q2T43WQR
More data for this
Ligand-Target Pair
Lysosomal acid glucosylceramidase


(Homo sapiens (Human))
BDBM50456585
PNG
(CHEMBL4218664)
Show SMILES COc1ccc(cc1)-c1cn(C[C@H]2NC[C@@H](O)[C@H]2O)nn1 |r|
Show InChI InChI=1S/C14H18N4O3/c1-21-10-4-2-9(3-5-10)11-7-18(17-16-11)8-12-14(20)13(19)6-15-12/h2-5,7,12-15,19-20H,6,8H2,1H3/t12-,13-,14+/m1/s1
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n/an/a 3.10E+4n/an/an/an/an/an/a



University of Seville

Curated by ChEMBL


Assay Description
Inhibition of human lysosomal beta-glucocerebrosidase using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate preincubated for 45 mins followe...


Eur J Med Chem 138: 532-542 (2017)


Article DOI: 10.1016/j.ejmech.2017.06.055
BindingDB Entry DOI: 10.7270/Q2T43WQR
More data for this
Ligand-Target Pair
Beta-galactosidase


(Bos taurus (Bovine))
BDBM50456586
PNG
(CHEMBL4205735)
Show SMILES COc1ccc2cc(ccc2c1)-c1cn(C[C@H]2NC[C@@H](O)[C@H]2O)nn1 |r|
Show InChI InChI=1S/C18H20N4O3/c1-25-14-5-4-11-6-13(3-2-12(11)7-14)15-9-22(21-20-15)10-16-18(24)17(23)8-19-16/h2-7,9,16-19,23-24H,8,10H2,1H3/t16-,17-,18+/m1/s1
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n/an/a 4.20E+4n/an/an/an/an/an/a



University of Seville

Curated by ChEMBL


Assay Description
Inhibition of bovine liver beta-galactosidase using p-nitrophenyl glycopyranoside preincubated for 5 mins followed by substrate addition measured aft...


Eur J Med Chem 138: 532-542 (2017)


Article DOI: 10.1016/j.ejmech.2017.06.055
BindingDB Entry DOI: 10.7270/Q2T43WQR
More data for this
Ligand-Target Pair
Alpha-galactosidase


(Coffea arabica (Coffee beans))
BDBM50456588
PNG
(CHEMBL4208219)
Show SMILES O[C@@H]1CN[C@H](CCn2cc(nn2)-c2ccccc2)[C@@H]1O |r|
Show InChI InChI=1S/C14H18N4O2/c19-13-8-15-11(14(13)20)6-7-18-9-12(16-17-18)10-4-2-1-3-5-10/h1-5,9,11,13-15,19-20H,6-8H2/t11-,13-,14+/m1/s1
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n/an/a 1.07E+5n/an/an/an/an/an/a



University of Seville

Curated by ChEMBL


Assay Description
Inhibition of coffee beans alpha-galactosidase using p-nitrophenyl glycopyranoside preincubated for 5 mins followed by substrate addition measured af...


Eur J Med Chem 138: 532-542 (2017)


Article DOI: 10.1016/j.ejmech.2017.06.055
BindingDB Entry DOI: 10.7270/Q2T43WQR
More data for this
Ligand-Target Pair
Alpha-galactosidase


(Coffea arabica (Coffee beans))
BDBM50456592
PNG
(CHEMBL4216741)
Show SMILES O[C@@H]1CN[C@H](CN=[N+]=[N-])[C@@H]1O |r|
Show InChI InChI=1S/C5H10N4O2/c6-9-8-1-3-5(11)4(10)2-7-3/h3-5,7,10-11H,1-2H2/t3-,4-,5+/m1/s1
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n/an/a 1.27E+5n/an/an/an/an/an/a



University of Seville

Curated by ChEMBL


Assay Description
Inhibition of coffee beans alpha-galactosidase using p-nitrophenyl glycopyranoside preincubated for 5 mins followed by substrate addition measured af...


Eur J Med Chem 138: 532-542 (2017)


Article DOI: 10.1016/j.ejmech.2017.06.055
BindingDB Entry DOI: 10.7270/Q2T43WQR
More data for this
Ligand-Target Pair
Beta-galactosidase


(Bos taurus (Bovine))
BDBM50456591
PNG
(CHEMBL4214151)
Show SMILES [#6][Si;v4]([#6])([#6])[#6]-c1cn(-[#6]-[#6@@H]-2-[#7]-[#6]-[#6@@H](-[#8])-[#6@H]-2-[#8])nn1 |r|
Show InChI InChI=1S/C11H22N4O2Si/c1-18(2,3)7-8-5-15(14-13-8)6-9-11(17)10(16)4-12-9/h5,9-12,16-17H,4,6-7H2,1-3H3/t9-,10+,11-/m0/s1
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n/an/a 1.51E+5n/an/an/an/an/an/a



University of Seville

Curated by ChEMBL


Assay Description
Inhibition of bovine liver beta-galactosidase using p-nitrophenyl glycopyranoside preincubated for 5 mins followed by substrate addition measured aft...


Eur J Med Chem 138: 532-542 (2017)


Article DOI: 10.1016/j.ejmech.2017.06.055
BindingDB Entry DOI: 10.7270/Q2T43WQR
More data for this
Ligand-Target Pair
Alpha-galactosidase A


(Homo sapiens (Human))
BDBM50456587
PNG
(CHEMBL4209809)
Show SMILES OCc1ccc(cc1)-c1cn(C[C@H]2NC[C@@H](O)[C@H]2O)nn1 |r|
Show InChI InChI=1S/C14H18N4O3/c19-8-9-1-3-10(4-2-9)11-6-18(17-16-11)7-12-14(21)13(20)5-15-12/h1-4,6,12-15,19-21H,5,7-8H2/t12-,13-,14+/m1/s1
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n/an/a 1.59E+5n/an/an/an/an/an/a



University of Seville

Curated by ChEMBL


Assay Description
Inhibition of human lysosomal alpha-galactosidase A using 4-methylumbelliferyl-alpha-D-galactopyranoside as substrate preincubated for 45 mins follow...


Eur J Med Chem 138: 532-542 (2017)


Article DOI: 10.1016/j.ejmech.2017.06.055
BindingDB Entry DOI: 10.7270/Q2T43WQR
More data for this
Ligand-Target Pair
Alpha-galactosidase A


(Homo sapiens (Human))
BDBM50456590
PNG
(CHEMBL4206239)
Show SMILES O[C@@H]1CN[C@H](Cn2cc(nn2)-c2ccccc2)[C@@H]1O |r|
Show InChI InChI=1S/C13H16N4O2/c18-12-6-14-11(13(12)19)8-17-7-10(15-16-17)9-4-2-1-3-5-9/h1-5,7,11-14,18-19H,6,8H2/t11-,12-,13+/m1/s1
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n/an/a 1.71E+5n/an/an/an/an/an/a



University of Seville

Curated by ChEMBL


Assay Description
Inhibition of human lysosomal alpha-galactosidase A using 4-methylumbelliferyl-alpha-D-galactopyranoside as substrate preincubated for 45 mins follow...


Eur J Med Chem 138: 532-542 (2017)


Article DOI: 10.1016/j.ejmech.2017.06.055
BindingDB Entry DOI: 10.7270/Q2T43WQR
More data for this
Ligand-Target Pair
Beta-galactosidase


(Bos taurus (Bovine))
BDBM50456590
PNG
(CHEMBL4206239)
Show SMILES O[C@@H]1CN[C@H](Cn2cc(nn2)-c2ccccc2)[C@@H]1O |r|
Show InChI InChI=1S/C13H16N4O2/c18-12-6-14-11(13(12)19)8-17-7-10(15-16-17)9-4-2-1-3-5-9/h1-5,7,11-14,18-19H,6,8H2/t11-,12-,13+/m1/s1
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n/an/a 1.73E+5n/an/an/an/an/an/a



University of Seville

Curated by ChEMBL


Assay Description
Inhibition of bovine liver beta-galactosidase using p-nitrophenyl glycopyranoside preincubated for 5 mins followed by substrate addition measured aft...


Eur J Med Chem 138: 532-542 (2017)


Article DOI: 10.1016/j.ejmech.2017.06.055
BindingDB Entry DOI: 10.7270/Q2T43WQR
More data for this
Ligand-Target Pair
Alpha-galactosidase A


(Homo sapiens (Human))
BDBM50456585
PNG
(CHEMBL4218664)
Show SMILES COc1ccc(cc1)-c1cn(C[C@H]2NC[C@@H](O)[C@H]2O)nn1 |r|
Show InChI InChI=1S/C14H18N4O3/c1-21-10-4-2-9(3-5-10)11-7-18(17-16-11)8-12-14(20)13(19)6-15-12/h2-5,7,12-15,19-20H,6,8H2,1H3/t12-,13-,14+/m1/s1
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n/an/a 1.85E+5n/an/an/an/an/an/a



University of Seville

Curated by ChEMBL


Assay Description
Inhibition of human lysosomal alpha-galactosidase A using 4-methylumbelliferyl-alpha-D-galactopyranoside as substrate preincubated for 45 mins follow...


Eur J Med Chem 138: 532-542 (2017)


Article DOI: 10.1016/j.ejmech.2017.06.055
BindingDB Entry DOI: 10.7270/Q2T43WQR
More data for this
Ligand-Target Pair
Lysosomal acid glucosylceramidase


(Homo sapiens (Human))
BDBM50456587
PNG
(CHEMBL4209809)
Show SMILES OCc1ccc(cc1)-c1cn(C[C@H]2NC[C@@H](O)[C@H]2O)nn1 |r|
Show InChI InChI=1S/C14H18N4O3/c19-8-9-1-3-10(4-2-9)11-6-18(17-16-11)7-12-14(21)13(20)5-15-12/h1-4,6,12-15,19-21H,5,7-8H2/t12-,13-,14+/m1/s1
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n/an/a 1.87E+5n/an/an/an/an/an/a



University of Seville

Curated by ChEMBL


Assay Description
Inhibition of human lysosomal beta-glucocerebrosidase using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate preincubated for 45 mins followe...


Eur J Med Chem 138: 532-542 (2017)


Article DOI: 10.1016/j.ejmech.2017.06.055
BindingDB Entry DOI: 10.7270/Q2T43WQR
More data for this
Ligand-Target Pair
Beta-galactosidase


(Bos taurus (Bovine))
BDBM50456587
PNG
(CHEMBL4209809)
Show SMILES OCc1ccc(cc1)-c1cn(C[C@H]2NC[C@@H](O)[C@H]2O)nn1 |r|
Show InChI InChI=1S/C14H18N4O3/c19-8-9-1-3-10(4-2-9)11-6-18(17-16-11)7-12-14(21)13(20)5-15-12/h1-4,6,12-15,19-21H,5,7-8H2/t12-,13-,14+/m1/s1
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n/an/a 2.68E+5n/an/an/an/an/an/a



University of Seville

Curated by ChEMBL


Assay Description
Inhibition of bovine liver beta-galactosidase using p-nitrophenyl glycopyranoside preincubated for 5 mins followed by substrate addition measured aft...


Eur J Med Chem 138: 532-542 (2017)


Article DOI: 10.1016/j.ejmech.2017.06.055
BindingDB Entry DOI: 10.7270/Q2T43WQR
More data for this
Ligand-Target Pair
Beta-galactosidase


(Bos taurus (Bovine))
BDBM50456585
PNG
(CHEMBL4218664)
Show SMILES COc1ccc(cc1)-c1cn(C[C@H]2NC[C@@H](O)[C@H]2O)nn1 |r|
Show InChI InChI=1S/C14H18N4O3/c1-21-10-4-2-9(3-5-10)11-7-18(17-16-11)8-12-14(20)13(19)6-15-12/h2-5,7,12-15,19-20H,6,8H2,1H3/t12-,13-,14+/m1/s1
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n/an/a 3.38E+5n/an/an/an/an/an/a



University of Seville

Curated by ChEMBL


Assay Description
Inhibition of bovine liver beta-galactosidase using p-nitrophenyl glycopyranoside preincubated for 5 mins followed by substrate addition measured aft...


Eur J Med Chem 138: 532-542 (2017)


Article DOI: 10.1016/j.ejmech.2017.06.055
BindingDB Entry DOI: 10.7270/Q2T43WQR
More data for this
Ligand-Target Pair
Beta-galactosidase


(Bos taurus (Bovine))
BDBM50456589
PNG
(CHEMBL4211283)
Show SMILES O[C@@H]1CN[C@@H](Cn2cc(nn2)-c2ccccc2)[C@@H]1O |r|
Show InChI InChI=1S/C13H16N4O2/c18-12-6-14-11(13(12)19)8-17-7-10(15-16-17)9-4-2-1-3-5-9/h1-5,7,11-14,18-19H,6,8H2/t11-,12+,13-/m0/s1
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 4.58E+5n/an/an/an/an/an/a



University of Seville

Curated by ChEMBL


Assay Description
Inhibition of bovine liver beta-galactosidase using p-nitrophenyl glycopyranoside preincubated for 5 mins followed by substrate addition measured aft...


Eur J Med Chem 138: 532-542 (2017)


Article DOI: 10.1016/j.ejmech.2017.06.055
BindingDB Entry DOI: 10.7270/Q2T43WQR
More data for this
Ligand-Target Pair