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Compile Data Set for Download or QSAR

Found 607 hits of ic50 data for polymerid = 1913   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Glucosylceramidase


(Homo sapiens (human))
BDBM36514
PNG
(CID46912122 | MDW933, 5)
Show SMILES CC1=CC(C)=[N+]2C1=C(CCCCc1cn(C[C@H]3[C@H]4O[C@H]4[C@H](O)[C@@H](O)[C@@H]3O)nn1)c1c(C)cc(C)n1[B-]2(F)F
Show InChI InChI=1S/C26H34BF2N5O4/c1-13-9-15(3)33-20(13)18(21-14(2)10-16(4)34(21)27(33,28)29)8-6-5-7-17-11-32(31-30-17)12-19-22(35)23(36)24(37)26-25(19)38-26/h9-11,19,22-26,35-37H,5-8,12H2,1-4H3/t19-,22-,23+,24-,25-,26+/m1/s1
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7 -11.6 1.24n/an/an/an/a5.237



Leiden University



Assay Description
Enzymatic activity assay using fluorescent activity-based labeling method.


Nat Chem Biol 6: 907-13 (2010)


Article DOI: 10.1038/nchembio.466
BindingDB Entry DOI: 10.7270/Q2FX77ST
More data for this
Ligand-Target Pair
Glucosylceramidase


(Homo sapiens (human))
BDBM36515
PNG
(CID46912120 | MDW941, 6)
Show SMILES COc1ccc(cc1)C1=[N+]2C(C=C1)=C(CCCCc1cn(C[C@H]3[C@H]4O[C@H]4[C@H](O)[C@@H](O)[C@@H]3O)nn1)c1ccc(-c3ccc(OC)cc3)n1[B-]2(F)F
Show InChI InChI=1S/C36H38BF2N5O6/c1-48-24-11-7-21(8-12-24)28-15-17-30-26(31-18-16-29(44(31)37(38,39)43(28)30)22-9-13-25(49-2)14-10-22)6-4-3-5-23-19-42(41-40-23)20-27-32(45)33(46)34(47)36-35(27)50-36/h7-19,27,32-36,45-47H,3-6,20H2,1-2H3/t27-,32-,33+,34-,35-,36+/m1/s1
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8 -11.5 1.94n/an/an/an/a5.237



Leiden University



Assay Description
Enzymatic activity assay using fluorescent activity-based labeling method.


Nat Chem Biol 6: 907-13 (2010)


Article DOI: 10.1038/nchembio.466
BindingDB Entry DOI: 10.7270/Q2FX77ST
More data for this
Ligand-Target Pair
Glucosylceramidase


(Homo sapiens (human))
BDBM162702
PNG
(US9056847, Fluorophore 1-cyclophellitol)
Show SMILES CC1=CC(C)=[N+]2C1=C(CCCCc1cn(C[C@H]3[C@H]4O[C@H]4[C@H](O)[C@@H](O)[C@@H]3O)nn1)c1c(C)cc(C)n1[B-]2(F)F
Show InChI InChI=1S/C26H34BF2N5O4/c1-13-9-15(3)33-20(13)18(21-14(2)10-16(4)34(21)27(33,28)29)8-6-5-7-17-11-32(31-30-17)12-19-22(35)23(36)24(37)26-25(19)38-26/h9-11,19,22-26,35-37H,5-8,12H2,1-4H3/t19-,22-,23+,24-,25-,26+/m1/s1
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US Patent
0.950n/a 2n/an/an/an/a5.2n/a



ACADEMISCH MEDISCH CENTRUM BIJ UNIVERSITEIT VAN AMSTERDAM

US Patent


Assay Description
Activity of GBA was measured at 37 C. with 4-methylumbelliferyl β-D-glucopyranoside as substrate as reported previously. To determine the IC50 ...


US Patent US9056847 (2015)


BindingDB Entry DOI: 10.7270/Q2CV4GG7
More data for this
Ligand-Target Pair
Glucosylceramidase


(Homo sapiens (human))
BDBM108216
PNG
(5-(hydroxymethyl)-2-(2-phenylethyl)-5H,6H,7H,8H- i...)
Show SMILES OCC1C(O)C(O)C(O)c2nc(CCc3ccccc3)cn12
Show InChI InChI=1S/C16H20N2O4/c19-9-12-13(20)14(21)15(22)16-17-11(8-18(12)16)7-6-10-4-2-1-3-5-10/h1-5,8,12-15,19-22H,6-7,9H2
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n/an/a 2.04n/an/an/an/a7.0n/a



Nankai University



Assay Description
The assays were performed at 37°C with 4-MU-β-ᴅ-Glu as the substrate in Mcllvaine buffer (sodium citrate (100mM) and sodium phosphate...


Chembiochem 14: 1239-47 (2013)


Article DOI: 10.1002/cbic.201300197
BindingDB Entry DOI: 10.7270/Q2NS0SHP
More data for this
Ligand-Target Pair
Glucosylceramidase


(Homo sapiens (human))
BDBM285840
PNG
((6R,7R,8S)-8-(but-1-yn-1-yl)-4-azaspiro[2.5]octane...)
Show SMILES CCC#C[C@@H]1[C@@H](O)[C@H](O)CNC11CC1
Show InChI InChI=1S/C11H17NO2/c1-2-3-4-8-10(14)9(13)7-12-11(8)5-6-11/h8-10,12-14H,2,5-7H2,1H3/t8-,9-,10-/m1/s1
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US Patent
n/an/a 2.40n/an/an/an/a7.0n/a



Alectos Therapeutics Inc.

US Patent


Assay Description
Various concentrations of test compounds were prepared in DMSO and then diluted into buffer consisting of 50 mM sodium phosphate 0.25% w/v sodium tau...


US Patent US10081601 (2018)

More data for this
Ligand-Target Pair
Glucosylceramidase


(Homo sapiens (human))
BDBM285845
PNG
((6R,7R,8S)-8-(4-fluorobut-1-yn-1-yl)-4-azaspiro[2....)
Show SMILES O[C@@H]1CNC2(CC2)[C@H](C#CCCF)[C@H]1O
Show InChI InChI=1S/C11H16FNO2/c12-6-2-1-3-8-10(15)9(14)7-13-11(8)4-5-11/h8-10,13-15H,2,4-7H2/t8-,9-,10-/m1/s1
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n/an/a 2.5n/an/an/an/a7.0n/a



Alectos Therapeutics Inc.

US Patent


Assay Description
Various concentrations of test compounds were prepared in DMSO and then diluted into buffer consisting of 50 mM sodium phosphate 0.25% w/v sodium tau...


US Patent US10081601 (2018)

More data for this
Ligand-Target Pair
Glucosylceramidase


(Homo sapiens (human))
BDBM108220
PNG
(5-(hydroxymethyl)-2-[3-(4-methoxyphenyl)propyl]- 5...)
Show SMILES COc1ccc(CCCc2cn3C(CO)C(O)C(O)C(O)c3n2)cc1
Show InChI InChI=1S/C18H24N2O5/c1-25-13-7-5-11(6-8-13)3-2-4-12-9-20-14(10-21)15(22)16(23)17(24)18(20)19-12/h5-9,14-17,21-24H,2-4,10H2,1H3
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n/an/a 2.97n/an/an/an/a5.2n/a



Nankai University



Assay Description
The assays were performed at 37°C with 4-MU-β-ᴅ-Glu as the substrate in Mcllvaine buffer (sodium citrate (100mM) and sodium phosphate...


Chembiochem 14: 1239-47 (2013)


Article DOI: 10.1002/cbic.201300197
BindingDB Entry DOI: 10.7270/Q2NS0SHP
More data for this
Ligand-Target Pair
Glucosylceramidase


(Homo sapiens (human))
BDBM108220
PNG
(5-(hydroxymethyl)-2-[3-(4-methoxyphenyl)propyl]- 5...)
Show SMILES COc1ccc(CCCc2cn3C(CO)C(O)C(O)C(O)c3n2)cc1
Show InChI InChI=1S/C18H24N2O5/c1-25-13-7-5-11(6-8-13)3-2-4-12-9-20-14(10-21)15(22)16(23)17(24)18(20)19-12/h5-9,14-17,21-24H,2-4,10H2,1H3
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n/an/a 3.62n/an/an/an/a7.0n/a



Nankai University



Assay Description
The assays were performed at 37°C with 4-MU-β-ᴅ-Glu as the substrate in Mcllvaine buffer (sodium citrate (100mM) and sodium phosphate...


Chembiochem 14: 1239-47 (2013)


Article DOI: 10.1002/cbic.201300197
BindingDB Entry DOI: 10.7270/Q2NS0SHP
More data for this
Ligand-Target Pair
Glucosylceramidase


(Homo sapiens (human))
BDBM285819
PNG
((6R,7R,8S)-8-methyl-4-azaspiro[2.5]octane-6,7-diol...)
Show SMILES C[C@@H]1[C@@H](O)[C@H](O)CNC11CC1
Show InChI InChI=1S/C8H15NO2/c1-5-7(11)6(10)4-9-8(5)2-3-8/h5-7,9-11H,2-4H2,1H3/t5-,6-,7-/m1/s1
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US Patent
n/an/a 3.70n/an/an/an/a7.0n/a



Alectos Therapeutics Inc.

US Patent


Assay Description
Various concentrations of test compounds were prepared in DMSO and then diluted into buffer consisting of 50 mM sodium phosphate 0.25% w/v sodium tau...


US Patent US10081601 (2018)

More data for this
Ligand-Target Pair
Glucosylceramidase


(Homo sapiens (human))
BDBM108216
PNG
(5-(hydroxymethyl)-2-(2-phenylethyl)-5H,6H,7H,8H- i...)
Show SMILES OCC1C(O)C(O)C(O)c2nc(CCc3ccccc3)cn12
Show InChI InChI=1S/C16H20N2O4/c19-9-12-13(20)14(21)15(22)16-17-11(8-18(12)16)7-6-10-4-2-1-3-5-10/h1-5,8,12-15,19-22H,6-7,9H2
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n/an/a 3.71n/an/an/an/a5.2n/a



Nankai University



Assay Description
The assays were performed at 37°C with 4-MU-β-ᴅ-Glu as the substrate in Mcllvaine buffer (sodium citrate (100mM) and sodium phosphate...


Chembiochem 14: 1239-47 (2013)


Article DOI: 10.1002/cbic.201300197
BindingDB Entry DOI: 10.7270/Q2NS0SHP
More data for this
Ligand-Target Pair
Glucosylceramidase


(Homo sapiens (human))
BDBM50394827
PNG
(CHEMBL2164231)
Show SMILES CCCCCCCCCN[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1OCCCCCCCCC
Show InChI InChI=1S/C24H49NO5/c1-3-5-7-9-11-13-15-17-25-19-20(26)21(27)22(28)23(29)24(19)30-18-16-14-12-10-8-6-4-2/h19-29H,3-18H2,1-2H3/t19-,20-,21+,22-,23+,24-/m0/s1
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n/an/a 4n/an/an/an/a5.2n/a



Institut de Qu£mica Avan£ada de Catalunya (IQAC-CSIC)

Curated by ChEMBL


Assay Description
Competitive inhibition of recombinant Imiglucerase using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate preincubated for 30 mins before sub...


J Med Chem 55: 4479-88 (2012)


Article DOI: 10.1021/jm300342q
BindingDB Entry DOI: 10.7270/Q2GQ6ZV8
More data for this
Ligand-Target Pair
Glucosylceramidase


(Homo sapiens (human))
BDBM50394827
PNG
(CHEMBL2164231)
Show SMILES CCCCCCCCCN[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1OCCCCCCCCC
Show InChI InChI=1S/C24H49NO5/c1-3-5-7-9-11-13-15-17-25-19-20(26)21(27)22(28)23(29)24(19)30-18-16-14-12-10-8-6-4-2/h19-29H,3-18H2,1-2H3/t19-,20-,21+,22-,23+,24-/m0/s1
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n/an/a 4n/an/an/an/a5.2n/a



Institut de Qu£mica Avan£ada de Catalunya (IQAC-CSIC)

Curated by ChEMBL


Assay Description
Competitive inhibition of recombinant Imiglucerase using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate preincubated for 30 mins before sub...


J Med Chem 55: 4479-88 (2012)


Article DOI: 10.1021/jm300342q
BindingDB Entry DOI: 10.7270/Q2GQ6ZV8
More data for this
Ligand-Target Pair
Glucosylceramidase


(Homo sapiens (human))
BDBM108217
PNG
(2-(3,3-dimethylbutyl)-5-(hydroxymethyl)- 5H,6H,7H,...)
Show SMILES CC(C)(C)CCc1cn2C(CO)C(O)C(O)C(O)c2n1
Show InChI InChI=1S/C14H24N2O4/c1-14(2,3)5-4-8-6-16-9(7-17)10(18)11(19)12(20)13(16)15-8/h6,9-12,17-20H,4-5,7H2,1-3H3
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n/an/a 4.26n/an/an/an/a7.0n/a



Nankai University



Assay Description
The assays were performed at 37°C with 4-MU-β-ᴅ-Glu as the substrate in Mcllvaine buffer (sodium citrate (100mM) and sodium phosphate...


Chembiochem 14: 1239-47 (2013)


Article DOI: 10.1002/cbic.201300197
BindingDB Entry DOI: 10.7270/Q2NS0SHP
More data for this
Ligand-Target Pair
Glucosylceramidase


(Homo sapiens (human))
BDBM50394827
PNG
(CHEMBL2164231)
Show SMILES CCCCCCCCCN[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1OCCCCCCCCC
Show InChI InChI=1S/C24H49NO5/c1-3-5-7-9-11-13-15-17-25-19-20(26)21(27)22(28)23(29)24(19)30-18-16-14-12-10-8-6-4-2/h19-29H,3-18H2,1-2H3/t19-,20-,21+,22-,23+,24-/m0/s1
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n/an/a 4.30n/an/an/an/an/an/a



Institut de Qu£mica Avan£ada de Catalunya (IQAC-CSIC)

Curated by ChEMBL


Assay Description
Inhibition of lysosomal beta-glucosidase in human fibroblast using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate preincubated for 24 hrs b...


J Med Chem 55: 4479-88 (2012)


Article DOI: 10.1021/jm300342q
BindingDB Entry DOI: 10.7270/Q2GQ6ZV8
More data for this
Ligand-Target Pair
Glucosylceramidase


(Homo sapiens (human))
BDBM108219
PNG
(5-(hydroxymethyl)-2-[3-(4-methylphenyl)propyl]- 5H...)
Show SMILES Cc1ccc(CCCc2cn3C(CO)C(O)C(O)C(O)c3n2)cc1
Show InChI InChI=1S/C18H24N2O4/c1-11-5-7-12(8-6-11)3-2-4-13-9-20-14(10-21)15(22)16(23)17(24)18(20)19-13/h5-9,14-17,21-24H,2-4,10H2,1H3
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n/an/a 4.73n/an/an/an/a7.0n/a



Nankai University



Assay Description
The assays were performed at 37°C with 4-MU-β-ᴅ-Glu as the substrate in Mcllvaine buffer (sodium citrate (100mM) and sodium phosphate...


Chembiochem 14: 1239-47 (2013)


Article DOI: 10.1002/cbic.201300197
BindingDB Entry DOI: 10.7270/Q2NS0SHP
More data for this
Ligand-Target Pair
Glucosylceramidase


(Homo sapiens (human))
BDBM108223
PNG
(2-[3-(4-fluorophenyl)propyl]-5-(hydroxymethyl)- 5H...)
Show SMILES OCC1C(O)C(O)C(O)c2nc(CCCc3ccc(F)cc3)cn12
Show InChI InChI=1S/C17H21FN2O4/c18-11-6-4-10(5-7-11)2-1-3-12-8-20-13(9-21)14(22)15(23)16(24)17(20)19-12/h4-8,13-16,21-24H,1-3,9H2
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n/an/a 4.75n/an/an/an/a7.0n/a



Nankai University



Assay Description
The assays were performed at 37°C with 4-MU-β-ᴅ-Glu as the substrate in Mcllvaine buffer (sodium citrate (100mM) and sodium phosphate...


Chembiochem 14: 1239-47 (2013)


Article DOI: 10.1002/cbic.201300197
BindingDB Entry DOI: 10.7270/Q2NS0SHP
More data for this
Ligand-Target Pair
Glucosylceramidase


(Homo sapiens (human))
BDBM50394827
PNG
(CHEMBL2164231)
Show SMILES CCCCCCCCCN[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1OCCCCCCCCC
Show InChI InChI=1S/C24H49NO5/c1-3-5-7-9-11-13-15-17-25-19-20(26)21(27)22(28)23(29)24(19)30-18-16-14-12-10-8-6-4-2/h19-29H,3-18H2,1-2H3/t19-,20-,21+,22-,23+,24-/m0/s1
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n/an/a 5n/an/an/an/a7.0n/a



Institut de Qu£mica Avan£ada de Catalunya (IQAC-CSIC)

Curated by ChEMBL


Assay Description
Competitive inhibition of recombinant Imiglucerase using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate preincubated for 30 mins before sub...


J Med Chem 55: 4479-88 (2012)


Article DOI: 10.1021/jm300342q
BindingDB Entry DOI: 10.7270/Q2GQ6ZV8
More data for this
Ligand-Target Pair
Glucosylceramidase


(Homo sapiens (human))
BDBM50394827
PNG
(CHEMBL2164231)
Show SMILES CCCCCCCCCN[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1OCCCCCCCCC
Show InChI InChI=1S/C24H49NO5/c1-3-5-7-9-11-13-15-17-25-19-20(26)21(27)22(28)23(29)24(19)30-18-16-14-12-10-8-6-4-2/h19-29H,3-18H2,1-2H3/t19-,20-,21+,22-,23+,24-/m0/s1
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n/an/a 5n/an/an/an/a7.0n/a



Institut de Qu£mica Avan£ada de Catalunya (IQAC-CSIC)

Curated by ChEMBL


Assay Description
Competitive inhibition of recombinant Imiglucerase using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate preincubated for 30 mins before sub...


J Med Chem 55: 4479-88 (2012)


Article DOI: 10.1021/jm300342q
BindingDB Entry DOI: 10.7270/Q2GQ6ZV8
More data for this
Ligand-Target Pair
Glucosylceramidase


(Homo sapiens (human))
BDBM108218
PNG
(5-(hydroxymethyl)-2-octyl-5H,6H,7H,8H-imidazo[1,2-...)
Show SMILES CCCCCCCCc1cn2C(CO)C(O)C(O)C(O)c2n1
Show InChI InChI=1S/C16H28N2O4/c1-2-3-4-5-6-7-8-11-9-18-12(10-19)13(20)14(21)15(22)16(18)17-11/h9,12-15,19-22H,2-8,10H2,1H3
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n/an/a 5.05n/an/an/an/a7.0n/a



Nankai University



Assay Description
The assays were performed at 37°C with 4-MU-β-ᴅ-Glu as the substrate in Mcllvaine buffer (sodium citrate (100mM) and sodium phosphate...


Chembiochem 14: 1239-47 (2013)


Article DOI: 10.1002/cbic.201300197
BindingDB Entry DOI: 10.7270/Q2NS0SHP
More data for this
Ligand-Target Pair
Glucosylceramidase


(Homo sapiens (human))
BDBM108221
PNG
(5-(hydroxymethyl)-2-[3-(4-phenylphenyl)propyl]- 5H...)
Show SMILES OCC1C(O)C(O)C(O)c2nc(CCCc3ccc(cc3)-c3ccccc3)cn12
Show InChI InChI=1S/C23H26N2O4/c26-14-19-20(27)21(28)22(29)23-24-18(13-25(19)23)8-4-5-15-9-11-17(12-10-15)16-6-2-1-3-7-16/h1-3,6-7,9-13,19-22,26-29H,4-5,8,14H2
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n/an/a 5.11n/an/an/an/a7.0n/a



Nankai University



Assay Description
The assays were performed at 37°C with 4-MU-β-ᴅ-Glu as the substrate in Mcllvaine buffer (sodium citrate (100mM) and sodium phosphate...


Chembiochem 14: 1239-47 (2013)


Article DOI: 10.1002/cbic.201300197
BindingDB Entry DOI: 10.7270/Q2NS0SHP
More data for this
Ligand-Target Pair
Glucosylceramidase


(Homo sapiens (human))
BDBM50196623
PNG
(CHEMBL3976182)
Show SMILES C1C(Cc2ccccc12)Nc1nc(nc2ccccc12)-c1ccsc1
Show InChI InChI=1S/C21H17N3S/c1-2-6-15-12-17(11-14(15)5-1)22-21-18-7-3-4-8-19(18)23-20(24-21)16-9-10-25-13-16/h1-10,13,17H,11-12H2,(H,22,23,24)
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n/an/a 5.20n/an/an/an/a5.9n/a



Northwestern University Feinberg School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of synthetic recombinant wild type GCase enzyme velaglucerase alfa (unknown origin) at pH 5.9 preincubated for 5 mins followed by addition...


J Med Chem 59: 8508-20 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00930
BindingDB Entry DOI: 10.7270/Q2QF8VV6
More data for this
Ligand-Target Pair
Glucosylceramidase


(Homo sapiens (human))
BDBM108221
PNG
(5-(hydroxymethyl)-2-[3-(4-phenylphenyl)propyl]- 5H...)
Show SMILES OCC1C(O)C(O)C(O)c2nc(CCCc3ccc(cc3)-c3ccccc3)cn12
Show InChI InChI=1S/C23H26N2O4/c26-14-19-20(27)21(28)22(29)23-24-18(13-25(19)23)8-4-5-15-9-11-17(12-10-15)16-6-2-1-3-7-16/h1-3,6-7,9-13,19-22,26-29H,4-5,8,14H2
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n/an/a 5.27n/an/an/an/a5.2n/a



Nankai University



Assay Description
The assays were performed at 37°C with 4-MU-β-ᴅ-Glu as the substrate in Mcllvaine buffer (sodium citrate (100mM) and sodium phosphate...


Chembiochem 14: 1239-47 (2013)


Article DOI: 10.1002/cbic.201300197
BindingDB Entry DOI: 10.7270/Q2NS0SHP
More data for this
Ligand-Target Pair
Glucosylceramidase


(Homo sapiens (human))
BDBM108217
PNG
(2-(3,3-dimethylbutyl)-5-(hydroxymethyl)- 5H,6H,7H,...)
Show SMILES CC(C)(C)CCc1cn2C(CO)C(O)C(O)C(O)c2n1
Show InChI InChI=1S/C14H24N2O4/c1-14(2,3)5-4-8-6-16-9(7-17)10(18)11(19)12(20)13(16)15-8/h6,9-12,17-20H,4-5,7H2,1-3H3
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n/an/a 5.34n/an/an/an/a5.2n/a



Nankai University



Assay Description
The assays were performed at 37°C with 4-MU-β-ᴅ-Glu as the substrate in Mcllvaine buffer (sodium citrate (100mM) and sodium phosphate...


Chembiochem 14: 1239-47 (2013)


Article DOI: 10.1002/cbic.201300197
BindingDB Entry DOI: 10.7270/Q2NS0SHP
More data for this
Ligand-Target Pair
Glucosylceramidase


(Homo sapiens (human))
BDBM108219
PNG
(5-(hydroxymethyl)-2-[3-(4-methylphenyl)propyl]- 5H...)
Show SMILES Cc1ccc(CCCc2cn3C(CO)C(O)C(O)C(O)c3n2)cc1
Show InChI InChI=1S/C18H24N2O4/c1-11-5-7-12(8-6-11)3-2-4-13-9-20-14(10-21)15(22)16(23)17(24)18(20)19-13/h5-9,14-17,21-24H,2-4,10H2,1H3
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n/an/a 5.44n/an/an/an/a5.2n/a



Nankai University



Assay Description
The assays were performed at 37°C with 4-MU-β-ᴅ-Glu as the substrate in Mcllvaine buffer (sodium citrate (100mM) and sodium phosphate...


Chembiochem 14: 1239-47 (2013)


Article DOI: 10.1002/cbic.201300197
BindingDB Entry DOI: 10.7270/Q2NS0SHP
More data for this
Ligand-Target Pair
Glucosylceramidase


(Homo sapiens (human))
BDBM108417
PNG
(US8604206, 6)
Show SMILES O[C@@H]1CNC[C@H](C(F)F)[C@H]1O
Show InChI InChI=1S/C6H11F2NO2/c7-6(8)3-1-9-2-4(10)5(3)11/h3-6,9-11H,1-2H2/t3-,4+,5+/m0/s1
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US Patent
3.06n/a 5.80n/an/an/an/a7.0n/a



Amicus Therapeutics, Inc.

US Patent


Assay Description
The enzyme inhibition assays used monitored the ability of a test compound to bind and prevent the hydrolysis of a fluorogenic substrate in a concent...


US Patent US8604206 (2013)


BindingDB Entry DOI: 10.7270/Q2MS3RDR
More data for this
Ligand-Target Pair
Glucosylceramidase


(Homo sapiens (human))
BDBM285821
PNG
((6R,7R,8S)-8-(fluoromethyl)-4-azaspiro[2.5]octane-...)
Show SMILES O[C@@H]1CNC2(CC2)[C@H](CF)[C@H]1O
Show InChI InChI=1S/C8H14FNO2/c9-3-5-7(12)6(11)4-10-8(5)1-2-8/h5-7,10-12H,1-4H2/t5-,6-,7-/m1/s1
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n/an/a 6.20n/an/an/an/a7.0n/a



Alectos Therapeutics Inc.

US Patent


Assay Description
Various concentrations of test compounds were prepared in DMSO and then diluted into buffer consisting of 50 mM sodium phosphate 0.25% w/v sodium tau...


US Patent US10081601 (2018)

More data for this
Ligand-Target Pair
Glucosylceramidase


(Homo sapiens (human))
BDBM108223
PNG
(2-[3-(4-fluorophenyl)propyl]-5-(hydroxymethyl)- 5H...)
Show SMILES OCC1C(O)C(O)C(O)c2nc(CCCc3ccc(F)cc3)cn12
Show InChI InChI=1S/C17H21FN2O4/c18-11-6-4-10(5-7-11)2-1-3-12-8-20-13(9-21)14(22)15(23)16(24)17(20)19-12/h4-8,13-16,21-24H,1-3,9H2
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n/an/a 6.23n/an/an/an/a5.2n/a



Nankai University



Assay Description
The assays were performed at 37°C with 4-MU-β-ᴅ-Glu as the substrate in Mcllvaine buffer (sodium citrate (100mM) and sodium phosphate...


Chembiochem 14: 1239-47 (2013)


Article DOI: 10.1002/cbic.201300197
BindingDB Entry DOI: 10.7270/Q2NS0SHP
More data for this
Ligand-Target Pair
Glucosylceramidase


(Homo sapiens (human))
BDBM285830
PNG
((6R,7R,8S)-8-ethyl-4-azaspiro[2.5]octane-6,7-diol ...)
Show SMILES CC[C@@H]1[C@@H](O)[C@H](O)CNC11CC1
Show InChI InChI=1S/C9H17NO2/c1-2-6-8(12)7(11)5-10-9(6)3-4-9/h6-8,10-12H,2-5H2,1H3/t6-,7-,8-/m1/s1
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US Patent
n/an/a 6.30n/an/an/an/a7.0n/a



Alectos Therapeutics Inc.

US Patent


Assay Description
Various concentrations of test compounds were prepared in DMSO and then diluted into buffer consisting of 50 mM sodium phosphate 0.25% w/v sodium tau...


US Patent US10081601 (2018)

More data for this
Ligand-Target Pair
Glucosylceramidase


(Homo sapiens (human))
BDBM50196521
PNG
(CHEMBL3939100)
Show SMILES C1C(Cc2ccccc12)Nc1nc(nc2ccccc12)-c1ccccc1
Show InChI InChI=1S/C23H19N3/c1-2-8-16(9-3-1)22-25-21-13-7-6-12-20(21)23(26-22)24-19-14-17-10-4-5-11-18(17)15-19/h1-13,19H,14-15H2,(H,24,25,26)
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n/an/a 6.5n/an/an/an/a5.9n/a



Northwestern University Feinberg School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of synthetic recombinant wild type GCase enzyme velaglucerase alfa (unknown origin) at pH 5.9 preincubated for 5 mins followed by addition...


J Med Chem 59: 8508-20 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00930
BindingDB Entry DOI: 10.7270/Q2QF8VV6
More data for this
Ligand-Target Pair
Glucosylceramidase


(Homo sapiens (human))
BDBM285822
PNG
((6R,7R,8S)-8-(difluoromethyl)-4-azaspiro[2.5]octan...)
Show SMILES O[C@@H]1CNC2(CC2)[C@H](C(F)F)[C@H]1O
Show InChI InChI=1S/C8H13F2NO2/c9-7(10)5-6(13)4(12)3-11-8(5)1-2-8/h4-7,11-13H,1-3H2/t4-,5+,6+/m1/s1
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US Patent
n/an/a 6.5n/an/an/an/a7.0n/a



Alectos Therapeutics Inc.

US Patent


Assay Description
Various concentrations of test compounds were prepared in DMSO and then diluted into buffer consisting of 50 mM sodium phosphate 0.25% w/v sodium tau...


US Patent US10081601 (2018)

More data for this
Ligand-Target Pair
Glucosylceramidase


(Homo sapiens (human))
BDBM50196623
PNG
(CHEMBL3976182)
Show SMILES C1C(Cc2ccccc12)Nc1nc(nc2ccccc12)-c1ccsc1
Show InChI InChI=1S/C21H17N3S/c1-2-6-15-12-17(11-14(15)5-1)22-21-18-7-3-4-8-19(18)23-20(24-21)16-9-10-25-13-16/h1-10,13,17H,11-12H2,(H,22,23,24)
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n/an/a 6.60n/an/an/an/a7.0n/a



Northwestern University Feinberg School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of synthetic recombinant wild type GCase enzyme velaglucerase alfa (unknown origin) at pH 7 preincubated for 5 mins followed by addition o...


J Med Chem 59: 8508-20 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00930
BindingDB Entry DOI: 10.7270/Q2QF8VV6
More data for this
Ligand-Target Pair
Glucosylceramidase


(Homo sapiens (human))
BDBM285841
PNG
((6R,7R,8S)-8-(pent-1-yn-1-yl)-4-azaspiro[2.5]octan...)
Show SMILES CCCC#C[C@@H]1[C@@H](O)[C@H](O)CNC11CC1
Show InChI InChI=1S/C12H19NO2/c1-2-3-4-5-9-11(15)10(14)8-13-12(9)6-7-12/h9-11,13-15H,2-3,6-8H2,1H3/t9-,10-,11-/m1/s1
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US Patent
n/an/a 6.70n/an/an/an/a7.0n/a



Alectos Therapeutics Inc.

US Patent


Assay Description
Various concentrations of test compounds were prepared in DMSO and then diluted into buffer consisting of 50 mM sodium phosphate 0.25% w/v sodium tau...


US Patent US10081601 (2018)

More data for this
Ligand-Target Pair
Glucosylceramidase


(Homo sapiens (human))
BDBM285834
PNG
((6R,7R,8S)-8-vinyl-4-azaspiro[2.5]octane-6,7-diol ...)
Show SMILES O[C@@H]1CNC2(CC2)[C@H](C=C)[C@H]1O
Show InChI InChI=1S/C9H15NO2/c1-2-6-8(12)7(11)5-10-9(6)3-4-9/h2,6-8,10-12H,1,3-5H2/t6-,7-,8-/m1/s1
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n/an/a 6.80n/an/an/an/a7.0n/a



Alectos Therapeutics Inc.

US Patent


Assay Description
Various concentrations of test compounds were prepared in DMSO and then diluted into buffer consisting of 50 mM sodium phosphate 0.25% w/v sodium tau...


US Patent US10081601 (2018)

More data for this
Ligand-Target Pair
Glucosylceramidase


(Homo sapiens (human))
BDBM108224
PNG
(N-phenyl-4-[6,7,8-trihydroxy-5-(hydroxymethyl)- 5H...)
Show SMILES OCC1C(O)C(O)C(O)c2nc(CCCC(=O)Nc3ccccc3)cn12
Show InChI InChI=1S/C18H23N3O5/c22-10-13-15(24)16(25)17(26)18-20-12(9-21(13)18)7-4-8-14(23)19-11-5-2-1-3-6-11/h1-3,5-6,9,13,15-17,22,24-26H,4,7-8,10H2,(H,19,23)
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n/an/a 6.96n/an/an/an/a5.2n/a



Nankai University



Assay Description
The assays were performed at 37°C with 4-MU-β-ᴅ-Glu as the substrate in Mcllvaine buffer (sodium citrate (100mM) and sodium phosphate...


Chembiochem 14: 1239-47 (2013)


Article DOI: 10.1002/cbic.201300197
BindingDB Entry DOI: 10.7270/Q2NS0SHP
More data for this
Ligand-Target Pair
Glucosylceramidase


(Homo sapiens (human))
BDBM108418
PNG
(US8604206, 13 | US8604206, 14)
Show SMILES CC(F)[C@H]1CNC[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C7H14FNO2/c1-4(8)5-2-9-3-6(10)7(5)11/h4-7,9-11H,2-3H2,1H3/t4?,5-,6-,7-/m1/s1
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4n/a 7n/an/an/an/a7.0n/a



Amicus Therapeutics, Inc.

US Patent


Assay Description
The enzyme inhibition assays used monitored the ability of a test compound to bind and prevent the hydrolysis of a fluorogenic substrate in a concent...


US Patent US8604206 (2013)


BindingDB Entry DOI: 10.7270/Q2MS3RDR
More data for this
Ligand-Target Pair
Glucosylceramidase


(Homo sapiens (human))
BDBM285823
PNG
((6R,7R,8S)-8-(chloromethyl)-4-azaspiro[2.5]octane-...)
Show SMILES O[C@@H]1CNC2(CC2)[C@H](CCl)[C@H]1O
Show InChI InChI=1S/C8H14ClNO2/c9-3-5-7(12)6(11)4-10-8(5)1-2-8/h5-7,10-12H,1-4H2/t5-,6-,7-/m1/s1
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n/an/a 7.40n/an/an/an/a7.0n/a



Alectos Therapeutics Inc.

US Patent


Assay Description
Various concentrations of test compounds were prepared in DMSO and then diluted into buffer consisting of 50 mM sodium phosphate 0.25% w/v sodium tau...


US Patent US10081601 (2018)

More data for this
Ligand-Target Pair
Glucosylceramidase


(Homo sapiens (human))
BDBM285824
PNG
((6R,7R,8R)-8-(methoxymethyl)-4-azaspiro[2.5]octane...)
Show SMILES COC[C@@H]1[C@@H](O)[C@H](O)CNC11CC1
Show InChI InChI=1S/C9H17NO3/c1-13-5-6-8(12)7(11)4-10-9(6)2-3-9/h6-8,10-12H,2-5H2,1H3/t6-,7-,8-/m1/s1
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n/an/a 7.5n/an/an/an/a7.0n/a



Alectos Therapeutics Inc.

US Patent


Assay Description
Various concentrations of test compounds were prepared in DMSO and then diluted into buffer consisting of 50 mM sodium phosphate 0.25% w/v sodium tau...


US Patent US10081601 (2018)

More data for this
Ligand-Target Pair
Glucosylceramidase


(Homo sapiens (human))
BDBM108224
PNG
(N-phenyl-4-[6,7,8-trihydroxy-5-(hydroxymethyl)- 5H...)
Show SMILES OCC1C(O)C(O)C(O)c2nc(CCCC(=O)Nc3ccccc3)cn12
Show InChI InChI=1S/C18H23N3O5/c22-10-13-15(24)16(25)17(26)18-20-12(9-21(13)18)7-4-8-14(23)19-11-5-2-1-3-6-11/h1-3,5-6,9,13,15-17,22,24-26H,4,7-8,10H2,(H,19,23)
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n/an/a 7.67n/an/an/an/a7.0n/a



Nankai University



Assay Description
The assays were performed at 37°C with 4-MU-β-ᴅ-Glu as the substrate in Mcllvaine buffer (sodium citrate (100mM) and sodium phosphate...


Chembiochem 14: 1239-47 (2013)


Article DOI: 10.1002/cbic.201300197
BindingDB Entry DOI: 10.7270/Q2NS0SHP
More data for this
Ligand-Target Pair
Glucosylceramidase


(Homo sapiens (human))
BDBM108222
PNG
(2-[3-(4-cyclohexylphenyl)propyl]-5-(hydroxymethyl)...)
Show SMILES OCC1C(O)C(O)C(O)c2nc(CCCc3ccc(cc3)C3CCCCC3)cn12
Show InChI InChI=1S/C23H32N2O4/c26-14-19-20(27)21(28)22(29)23-24-18(13-25(19)23)8-4-5-15-9-11-17(12-10-15)16-6-2-1-3-7-16/h9-13,16,19-22,26-29H,1-8,14H2
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n/an/a 7.80n/an/an/an/a7.0n/a



Nankai University



Assay Description
The assays were performed at 37°C with 4-MU-β-ᴅ-Glu as the substrate in Mcllvaine buffer (sodium citrate (100mM) and sodium phosphate...


Chembiochem 14: 1239-47 (2013)


Article DOI: 10.1002/cbic.201300197
BindingDB Entry DOI: 10.7270/Q2NS0SHP
More data for this
Ligand-Target Pair
Glucosylceramidase


(Homo sapiens (human))
BDBM50196519
PNG
(CHEMBL3930102)
Show SMILES C1C(Cc2ccccc12)Nc1nc(nc2ccccc12)-c1cccs1
Show InChI InChI=1S/C21H17N3S/c1-2-7-15-13-16(12-14(15)6-1)22-20-17-8-3-4-9-18(17)23-21(24-20)19-10-5-11-25-19/h1-11,16H,12-13H2,(H,22,23,24)
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n/an/a 8.20n/an/an/an/a5.9n/a



Northwestern University Feinberg School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of synthetic recombinant wild type GCase enzyme velaglucerase alfa (unknown origin) at pH 5.9 preincubated for 5 mins followed by addition...


J Med Chem 59: 8508-20 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00930
BindingDB Entry DOI: 10.7270/Q2QF8VV6
More data for this
Ligand-Target Pair
Glucosylceramidase


(Homo sapiens (human))
BDBM50182801
PNG
((3R,4R,5R)-5-(Hydroxymethyl)piperidine-3,4-diol, 8...)
Show SMILES OC[C@H]1CNC[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C6H13NO3/c8-3-4-1-7-2-5(9)6(4)10/h4-10H,1-3H2/t4-,5-,6-/m1/s1
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US Patent
n/an/a 8.20n/an/an/an/a7.0n/a



Alectos Therapeutics Inc.

US Patent


Assay Description
Various concentrations of test compounds were prepared in DMSO and then diluted into buffer consisting of 50 mM sodium phosphate 0.25% w/v sodium tau...


US Patent US10081601 (2018)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Glucosylceramidase


(Homo sapiens (human))
BDBM50196528
PNG
(CHEMBL3923120)
Show SMILES C1C(Cc2ccccc12)Nc1nc(nc2ccccc12)-c1cccnc1
Show InChI InChI=1S/C22H18N4/c1-2-7-16-13-18(12-15(16)6-1)24-22-19-9-3-4-10-20(19)25-21(26-22)17-8-5-11-23-14-17/h1-11,14,18H,12-13H2,(H,24,25,26)
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n/an/a 8.30n/an/an/an/a5.9n/a



Northwestern University Feinberg School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of synthetic recombinant wild type GCase enzyme velaglucerase alfa (unknown origin) at pH 5.9 preincubated for 5 mins followed by addition...


J Med Chem 59: 8508-20 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00930
BindingDB Entry DOI: 10.7270/Q2QF8VV6
More data for this
Ligand-Target Pair
Glucosylceramidase


(Homo sapiens (human))
BDBM108218
PNG
(5-(hydroxymethyl)-2-octyl-5H,6H,7H,8H-imidazo[1,2-...)
Show SMILES CCCCCCCCc1cn2C(CO)C(O)C(O)C(O)c2n1
Show InChI InChI=1S/C16H28N2O4/c1-2-3-4-5-6-7-8-11-9-18-12(10-19)13(20)14(21)15(22)16(18)17-11/h9,12-15,19-22H,2-8,10H2,1H3
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n/an/a 8.39n/an/an/an/a5.2n/a



Nankai University



Assay Description
The assays were performed at 37°C with 4-MU-β-ᴅ-Glu as the substrate in Mcllvaine buffer (sodium citrate (100mM) and sodium phosphate...


Chembiochem 14: 1239-47 (2013)


Article DOI: 10.1002/cbic.201300197
BindingDB Entry DOI: 10.7270/Q2NS0SHP
More data for this
Ligand-Target Pair
Glucosylceramidase


(Homo sapiens (human))
BDBM108222
PNG
(2-[3-(4-cyclohexylphenyl)propyl]-5-(hydroxymethyl)...)
Show SMILES OCC1C(O)C(O)C(O)c2nc(CCCc3ccc(cc3)C3CCCCC3)cn12
Show InChI InChI=1S/C23H32N2O4/c26-14-19-20(27)21(28)22(29)23-24-18(13-25(19)23)8-4-5-15-9-11-17(12-10-15)16-6-2-1-3-7-16/h9-13,16,19-22,26-29H,1-8,14H2
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n/an/a 8.42n/an/an/an/a5.2n/a



Nankai University



Assay Description
The assays were performed at 37°C with 4-MU-β-ᴅ-Glu as the substrate in Mcllvaine buffer (sodium citrate (100mM) and sodium phosphate...


Chembiochem 14: 1239-47 (2013)


Article DOI: 10.1002/cbic.201300197
BindingDB Entry DOI: 10.7270/Q2NS0SHP
More data for this
Ligand-Target Pair
Glucosylceramidase


(Homo sapiens (human))
BDBM50196514
PNG
(CHEMBL3950881)
Show SMILES C1Cc2ccccc2C[C@H]1Nc1nc(nc2ccccc12)-c1cccnc1
Show InChI InChI=1S/C23H20N4/c1-2-7-17-14-19(12-11-16(17)6-1)25-23-20-9-3-4-10-21(20)26-22(27-23)18-8-5-13-24-15-18/h1-10,13,15,19H,11-12,14H2,(H,25,26,27)/t19-/m0/s1
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n/an/a 8.70n/an/an/an/a5.9n/a



Northwestern University Feinberg School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of synthetic recombinant wild type GCase enzyme velaglucerase alfa (unknown origin) at pH 5.9 preincubated for 5 mins followed by addition...


J Med Chem 59: 8508-20 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00930
BindingDB Entry DOI: 10.7270/Q2QF8VV6
More data for this
Ligand-Target Pair
Glucosylceramidase


(Homo sapiens (human))
BDBM50196623
PNG
(CHEMBL3976182)
Show SMILES C1C(Cc2ccccc12)Nc1nc(nc2ccccc12)-c1ccsc1
Show InChI InChI=1S/C21H17N3S/c1-2-6-15-12-17(11-14(15)5-1)22-21-18-7-3-4-8-19(18)23-20(24-21)16-9-10-25-13-16/h1-10,13,17H,11-12H2,(H,22,23,24)
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PubMed
n/an/a 8.90n/an/an/an/a5.0n/a



Northwestern University Feinberg School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of synthetic recombinant wild type GCase enzyme velaglucerase alfa (unknown origin) at pH 5 preincubated for 5 mins followed by addition o...


J Med Chem 59: 8508-20 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00930
BindingDB Entry DOI: 10.7270/Q2QF8VV6
More data for this
Ligand-Target Pair
Glucosylceramidase


(Homo sapiens (human))
BDBM50196521
PNG
(CHEMBL3939100)
Show SMILES C1C(Cc2ccccc12)Nc1nc(nc2ccccc12)-c1ccccc1
Show InChI InChI=1S/C23H19N3/c1-2-8-16(9-3-1)22-25-21-13-7-6-12-20(21)23(26-22)24-19-14-17-10-4-5-11-18(17)15-19/h1-13,19H,14-15H2,(H,24,25,26)
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n/an/a 9.40n/an/an/an/a7.0n/a



Northwestern University Feinberg School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of synthetic recombinant wild type GCase enzyme velaglucerase alfa (unknown origin) at pH 7 preincubated for 5 mins followed by addition o...


J Med Chem 59: 8508-20 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00930
BindingDB Entry DOI: 10.7270/Q2QF8VV6
More data for this
Ligand-Target Pair
Glucosylceramidase


(Homo sapiens (human))
BDBM285839
PNG
((6R,7R,8S)-8-(prop-1-yn-1-yl)-4-azaspiro[2.5]octan...)
Show SMILES CC#C[C@@H]1[C@@H](O)[C@H](O)CNC11CC1
Show InChI InChI=1S/C10H15NO2/c1-2-3-7-9(13)8(12)6-11-10(7)4-5-10/h7-9,11-13H,4-6H2,1H3/t7-,8-,9-/m1/s1
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US Patent
n/an/a 9.70n/an/an/an/a7.0n/a



Alectos Therapeutics Inc.

US Patent


Assay Description
Various concentrations of test compounds were prepared in DMSO and then diluted into buffer consisting of 50 mM sodium phosphate 0.25% w/v sodium tau...


US Patent US10081601 (2018)

More data for this
Ligand-Target Pair
Glucosylceramidase


(Homo sapiens (human))
BDBM50196622
PNG
(CHEMBL3923147)
Show SMILES C1Cc2ccccc2C[C@@H]1Nc1nc(nc2ccccc12)-c1cccnc1
Show InChI InChI=1S/C23H20N4/c1-2-7-17-14-19(12-11-16(17)6-1)25-23-20-9-3-4-10-21(20)26-22(27-23)18-8-5-13-24-15-18/h1-10,13,15,19H,11-12,14H2,(H,25,26,27)/t19-/m1/s1
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PubMed
n/an/a 9.90n/an/an/an/a5.9n/a



Northwestern University Feinberg School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of synthetic recombinant wild type GCase enzyme velaglucerase alfa (unknown origin) at pH 5.9 preincubated for 5 mins followed by addition...


J Med Chem 59: 8508-20 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00930
BindingDB Entry DOI: 10.7270/Q2QF8VV6
More data for this
Ligand-Target Pair
Glucosylceramidase


(Homo sapiens (human))
BDBM285846
PNG
((6R,7R,8S)-8-(4,4-difluorobut-1-yn-1-yl)-4-azaspir...)
Show SMILES O[C@@H]1CNC2(CC2)[C@H](C#CCC(F)F)[C@H]1O
Show InChI InChI=1S/C11H15F2NO2/c12-9(13)3-1-2-7-10(16)8(15)6-14-11(7)4-5-11/h7-10,14-16H,3-6H2/t7-,8-,10-/m1/s1
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n/an/a 11n/an/an/an/a7.0n/a



Alectos Therapeutics Inc.

US Patent


Assay Description
Various concentrations of test compounds were prepared in DMSO and then diluted into buffer consisting of 50 mM sodium phosphate 0.25% w/v sodium tau...


US Patent US10081601 (2018)

More data for this
Ligand-Target Pair
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