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Compile Data Set for Download or QSAR

Found 803 hits Enz. Inhib. hit(s) with Target = 'Glucocerebrosidase (Acid beta-Glucosidase)'   
Target
(Institution)
LigandTarget
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
Glucocerebrosidase (Acid beta-Glucosidase)


(Homo sapiens (human))
BDBM85134
PNG
(Isofagomine derivative, 7)
Show SMILES CCCCCCCCCC1NCC(O)C(O)C1CO
Show InChI InChI=1S/C15H31NO3/c1-2-3-4-5-6-7-8-9-13-12(11-17)15(19)14(18)10-16-13/h12-19H,2-11H2,1H3
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0.0700n/an/an/an/an/an/a7.0n/a



University of British Columbia



Assay Description
Fluorescene-based assay using beta-glucocerebrosidase.


Chembiochem 12: 2151-4 (2011)

More data for this
Ligand-Target Pair
Glucocerebrosidase (Acid beta-Glucosidase)


(Homo sapiens (human))
BDBM85134
PNG
(Isofagomine derivative, 7)
Show SMILES CCCCCCCCCC1NCC(O)C(O)C1CO
Show InChI InChI=1S/C15H31NO3/c1-2-3-4-5-6-7-8-9-13-12(11-17)15(19)14(18)10-16-13/h12-19H,2-11H2,1H3
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0.200n/an/an/an/an/an/a5.5n/a



University of British Columbia



Assay Description
Fluorescene-based assay using beta-glucocerebrosidase.


Chembiochem 12: 2151-4 (2011)

More data for this
Ligand-Target Pair
Glucocerebrosidase (Acid beta-Glucosidase)


(Homo sapiens (human))
BDBM50383315
PNG
(CHEMBL2029773)
Show SMILES CCCCCCCCSCC[C@H]1NC[C@@H](O)[C@H](O)[C@H]1O
Show InChI InChI=1S/C15H31NO3S/c1-2-3-4-5-6-7-9-20-10-8-12-14(18)15(19)13(17)11-16-12/h12-19H,2-11H2,1H3/t12-,13-,14+,15+/m1/s1
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0.400n/an/an/an/an/an/an/an/a



University of British Columbia

Curated by ChEMBL


Assay Description
Competitive inhibition of wild type human glucocerebrosidase using 4-methylumbelliferyl beta-D-glucopyranoside as substrate after 15 mins by Dixon an...


J Med Chem 55: 2737-45 (2012)

More data for this
Ligand-Target Pair
Glucocerebrosidase (Acid beta-Glucosidase)


(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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US Patent
0.900n/a 17.1n/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)

More data for this
Ligand-Target Pair
Glucocerebrosidase (Acid beta-Glucosidase)


(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=1/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+/s2
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US Patent
0.950n/a 2n/an/an/an/an/an/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)

More data for this
Ligand-Target Pair
Glucocerebrosidase (Acid beta-Glucosidase)


(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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1n/an/an/an/an/an/an/an/a



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

Curated by ChEMBL


Assay Description
Binding affinity to recombinant imiglucerase using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate preincubated for 30 mins before substrate...


J Med Chem 55: 4479-88 (2012)

More data for this
Ligand-Target Pair
Glucocerebrosidase (Acid beta-Glucosidase)


(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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1n/an/an/an/an/an/an/an/a



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

Curated by ChEMBL


Assay Description
Binding affinity to recombinant imiglucerase using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate preincubated for 30 mins before substrate...


J Med Chem 55: 4479-88 (2012)

More data for this
Ligand-Target Pair
Glucocerebrosidase (Acid beta-Glucosidase)


(Homo sapiens (human))
BDBM50018014
PNG
(CHEMBL3289676)
Show SMILES O[C@@H]1CN[C@H](CCCCCOCC23CC4CC(CC(C4)C2)C3)[C@H](O)[C@H]1O
Show InChI InChI=1S/C21H37NO4/c23-18-12-22-17(19(24)20(18)25)4-2-1-3-5-26-13-21-9-14-6-15(10-21)8-16(7-14)11-21/h14-20,22-25H,1-13H2/t14?,15?,16?,17-,18-,19+,20+,21?/m1/s1
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1n/an/an/an/an/an/an/an/a



Technical University Graz

Curated by ChEMBL


Assay Description
Inhibition of human lysosomal beta-glucocerebrosidase


Bioorg Med Chem Lett 24: 2777-80 (2014)

More data for this
Ligand-Target Pair
Glucocerebrosidase (Acid beta-Glucosidase)


(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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1.17n/an/an/an/an/an/a5.2n/a



Nankai University



Assay Description
To determine inhibition constant (Ki), substrate (7.5µL, various concentrations in Mcllvaine buffer, pH 5.2) and enzyme (12.5µL, 0.1mg/mL) ...


Chembiochem 14: 1239-47 (2013)

More data for this
Ligand-Target Pair
Glucocerebrosidase (Acid beta-Glucosidase)


(Homo sapiens (human))
BDBM50099006
PNG
(7-Diethylamino-2-oxo-2H-chromene-3-carboxylic acid...)
Show SMILES CCN(CC)c1ccc2cc(C(=O)NC[C@H]3N[C@H](CO)[C@H](O)C3O)c(=O)oc2c1
Show InChI InChI=1S/C20H27N3O6/c1-3-23(4-2)12-6-5-11-7-13(20(28)29-16(11)8-12)19(27)21-9-14-17(25)18(26)15(10-24)22-14/h5-8,14-15,17-18,22,24-26H,3-4,9-10H2,1-2H3,(H,21,27)/t14-,15-,17?,18+/m1/s1
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1.20n/an/an/an/an/an/an/an/a



Technische Universität Graz

Curated by ChEMBL


Assay Description
Tested for inhibitory activity of the compound against Beta-glucosidase from Agrobacterium species


Bioorg Med Chem Lett 11: 1063-4 (2001)

More data for this
Ligand-Target Pair
Glucocerebrosidase (Acid beta-Glucosidase)


(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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1.46n/an/an/an/an/an/a5.2n/a



Nankai University



Assay Description
To determine inhibition constant (Ki), substrate (7.5µL, various concentrations in Mcllvaine buffer, pH 5.2) and enzyme (12.5µL, 0.1mg/mL) ...


Chembiochem 14: 1239-47 (2013)

More data for this
Ligand-Target Pair
Glucocerebrosidase (Acid beta-Glucosidase)


(Homo sapiens (human))
BDBM60418
PNG
(US9056847, Fluorophore 2-cyclophellitol)
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=1/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+/s2
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US Patent
1.56n/an/an/an/an/an/an/an/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)

More data for this
Ligand-Target Pair
Glucocerebrosidase (Acid beta-Glucosidase)


(Homo sapiens (human))
BDBM50383327
PNG
(CHEMBL2029772)
Show SMILES CCCCCCSCC[C@H]1NC[C@@H](O)[C@H](O)[C@H]1O
Show InChI InChI=1S/C13H27NO3S/c1-2-3-4-5-7-18-8-6-10-12(16)13(17)11(15)9-14-10/h10-17H,2-9H2,1H3/t10-,11-,12+,13+/m1/s1
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1.80n/an/an/an/an/an/an/an/a



University of British Columbia

Curated by ChEMBL


Assay Description
Competitive inhibition of wild type human glucocerebrosidase using 4-methylumbelliferyl beta-D-glucopyranoside as substrate after 15 mins by Dixon an...


J Med Chem 55: 2737-45 (2012)

More data for this
Ligand-Target Pair
Glucocerebrosidase (Acid beta-Glucosidase)


(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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1.93n/an/an/an/an/an/a5.2n/a



Nankai University



Assay Description
To determine inhibition constant (Ki), substrate (7.5µL, various concentrations in Mcllvaine buffer, pH 5.2) and enzyme (12.5µL, 0.1mg/mL) ...


Chembiochem 14: 1239-47 (2013)

More data for this
Ligand-Target Pair
Glucocerebrosidase (Acid beta-Glucosidase)


(Homo sapiens (human))
BDBM50100428
PNG
(6-(5-Dimethylamino-naphthalene-1-sulfonylamino)-he...)
Show SMILES CN(C)c1cccc2c(cccc12)S(=O)(=O)NCCCCCC(=O)NC[C@H]1N[C@H](CO)[C@H](O)C1O
Show InChI InChI=1S/C24H36N4O6S/c1-28(2)20-10-6-9-17-16(20)8-7-11-21(17)35(33,34)26-13-5-3-4-12-22(30)25-14-18-23(31)24(32)19(15-29)27-18/h6-11,18-19,23-24,26-27,29,31-32H,3-5,12-15H2,1-2H3,(H,25,30)/t18-,19-,23?,24+/m1/s1
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PubMed
2.10n/an/an/an/an/an/an/an/a



Institut für Biochemie der Technischen Universität Graz

Curated by ChEMBL


Assay Description
Inhibitory activity against Agrobacterium sp. Beta-glucosidase employing fluorescence spectrometric method


Bioorg Med Chem Lett 11: 1339-42 (2001)

More data for this
Ligand-Target Pair
Glucocerebrosidase (Acid beta-Glucosidase)


(Homo sapiens (human))
BDBM50315250
PNG
((2R,3S,4S,5R)-2-nonylpiperidine-3,4,5-triol | CHEM...)
Show SMILES CCCCCCCCC[C@H]1NC[C@@H](O)[C@H](O)[C@H]1O
Show InChI InChI=1S/C14H29NO3/c1-2-3-4-5-6-7-8-9-11-13(17)14(18)12(16)10-15-11/h11-18H,2-10H2,1H3/t11-,12-,13+,14+/m1/s1
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2.20n/an/an/an/an/an/an/an/a



Technical University Graz

Curated by ChEMBL


Assay Description
Inhibition of human lysosomal beta-glucocerebrosidase


Bioorg Med Chem Lett 24: 2777-80 (2014)

More data for this
Ligand-Target Pair
Glucocerebrosidase (Acid beta-Glucosidase)


(Homo sapiens (human))
BDBM50315250
PNG
((2R,3S,4S,5R)-2-nonylpiperidine-3,4,5-triol | CHEM...)
Show SMILES CCCCCCCCC[C@H]1NC[C@@H](O)[C@H](O)[C@H]1O
Show InChI InChI=1S/C14H29NO3/c1-2-3-4-5-6-7-8-9-11-13(17)14(18)12(16)10-15-11/h11-18H,2-10H2,1H3/t11-,12-,13+,14+/m1/s1
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2.20n/an/an/an/an/an/an/an/a



Universit£ d'Orl£ans& CNRS

Curated by ChEMBL


Assay Description
Inhibition of human recombinant beta-glucocerebrosidase assessed as p-nitrophenolate accumulation preincubated for 10 mins before p-nitrophenyl-beta-...


Bioorg Med Chem 18: 2645-50 (2010)

More data for this
Ligand-Target Pair
Glucocerebrosidase (Acid beta-Glucosidase)


(Homo sapiens (human))
BDBM50100426
PNG
(5-Dimethylamino-naphthalene-1-sulfonic acid ((3S,4...)
Show SMILES CN(C)c1cccc2c(cccc12)S(=O)(=O)NC[C@H]1N[C@H](CO)[C@H](O)C1O
Show InChI InChI=1S/C18H25N3O5S/c1-21(2)15-7-3-6-12-11(15)5-4-8-16(12)27(25,26)19-9-13-17(23)18(24)14(10-22)20-13/h3-8,13-14,17-20,22-24H,9-10H2,1-2H3/t13-,14-,17?,18+/m1/s1
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2.40n/an/an/an/an/an/an/an/a



Institut für Biochemie der Technischen Universität Graz

Curated by ChEMBL


Assay Description
Inhibitory activity against Agrobacterium sp. Beta-glucosidase employing fluorescence spectrometric method


Bioorg Med Chem Lett 11: 1339-42 (2001)

More data for this
Ligand-Target Pair
Glucocerebrosidase (Acid beta-Glucosidase)


(Homo sapiens (human))
BDBM50383321
PNG
(CHEMBL2029780)
Show SMILES O[C@@H]1CN[C@H](CCSCCc2ccccc2)[C@H](O)[C@H]1O
Show InChI InChI=1S/C15H23NO3S/c17-13-10-16-12(14(18)15(13)19)7-9-20-8-6-11-4-2-1-3-5-11/h1-5,12-19H,6-10H2/t12-,13-,14+,15+/m1/s1
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3n/an/an/an/an/an/an/an/a



University of British Columbia

Curated by ChEMBL


Assay Description
Competitive inhibition of wild type human glucocerebrosidase using 4-methylumbelliferyl beta-D-glucopyranoside as substrate after 15 mins by Dixon an...


J Med Chem 55: 2737-45 (2012)

More data for this
Ligand-Target Pair
Glucocerebrosidase (Acid beta-Glucosidase)


(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)

More data for this
Ligand-Target Pair
Glucocerebrosidase (Acid beta-Glucosidase)


(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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3.19n/an/an/an/an/an/a5.2n/a



Nankai University



Assay Description
To determine inhibition constant (Ki), substrate (7.5µL, various concentrations in Mcllvaine buffer, pH 5.2) and enzyme (12.5µL, 0.1mg/mL) ...


Chembiochem 14: 1239-47 (2013)

More data for this
Ligand-Target Pair
Glucocerebrosidase (Acid beta-Glucosidase)


(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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3.48n/an/an/an/an/an/a5.2n/a



Nankai University



Assay Description
To determine inhibition constant (Ki), substrate (7.5µL, various concentrations in Mcllvaine buffer, pH 5.2) and enzyme (12.5µL, 0.1mg/mL) ...


Chembiochem 14: 1239-47 (2013)

More data for this
Ligand-Target Pair
Glucocerebrosidase (Acid beta-Glucosidase)


(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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3.62n/an/an/an/an/an/a5.2n/a



Nankai University



Assay Description
To determine inhibition constant (Ki), substrate (7.5µL, various concentrations in Mcllvaine buffer, pH 5.2) and enzyme (12.5µL, 0.1mg/mL) ...


Chembiochem 14: 1239-47 (2013)

More data for this
Ligand-Target Pair
Glucocerebrosidase (Acid beta-Glucosidase)


(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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US Patent
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)

More data for this
Ligand-Target Pair
Glucocerebrosidase (Acid beta-Glucosidase)


(Homo sapiens (human))
BDBM50383323
PNG
(CHEMBL2029778)
Show SMILES O[C@@H]1CN[C@H](CCSC2CCCCC2)[C@H](O)[C@H]1O
Show InChI InChI=1S/C13H25NO3S/c15-11-8-14-10(12(16)13(11)17)6-7-18-9-4-2-1-3-5-9/h9-17H,1-8H2/t10-,11-,12+,13+/m1/s1
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4n/an/an/an/an/an/an/an/a



University of British Columbia

Curated by ChEMBL


Assay Description
Competitive inhibition of wild type human glucocerebrosidase using 4-methylumbelliferyl beta-D-glucopyranoside as substrate after 15 mins by Dixon an...


J Med Chem 55: 2737-45 (2012)

More data for this
Ligand-Target Pair
Glucocerebrosidase (Acid beta-Glucosidase)


(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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4.18n/an/an/an/an/an/a5.2n/a



Nankai University



Assay Description
To determine inhibition constant (Ki), substrate (7.5µL, various concentrations in Mcllvaine buffer, pH 5.2) and enzyme (12.5µL, 0.1mg/mL) ...


Chembiochem 14: 1239-47 (2013)

More data for this
Ligand-Target Pair
Glucocerebrosidase (Acid beta-Glucosidase)


(Homo sapiens (human))
BDBM50383325
PNG
(CHEMBL2029776)
Show SMILES CC(C)CCSCC[C@H]1NC[C@@H](O)[C@H](O)[C@H]1O
Show InChI InChI=1S/C12H25NO3S/c1-8(2)3-5-17-6-4-9-11(15)12(16)10(14)7-13-9/h8-16H,3-7H2,1-2H3/t9-,10-,11+,12+/m1/s1
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4.40n/an/an/an/an/an/an/an/a



University of British Columbia

Curated by ChEMBL


Assay Description
Competitive inhibition of wild type human glucocerebrosidase using 4-methylumbelliferyl beta-D-glucopyranoside as substrate after 15 mins by Dixon an...


J Med Chem 55: 2737-45 (2012)

More data for this
Ligand-Target Pair
Glucocerebrosidase (Acid beta-Glucosidase)


(Homo sapiens (human))
BDBM50075408
PNG
(5-(hydroxymethyl)piperidine-3,4-diol | CHEMBL34512...)
Show SMILES OCC1CNCC(O)C1O
Show InChI InChI=1S/C6H13NO3/c8-3-4-1-7-2-5(9)6(4)10/h4-10H,1-3H2
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5n/an/an/an/an/an/a7.0n/a



University of British Columbia



Assay Description
Fluorescene-based assay using beta-glucocerebrosidase.


Chembiochem 12: 2151-4 (2011)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Glucocerebrosidase (Acid beta-Glucosidase)


(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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5.34n/an/an/an/an/an/a5.2n/a



Nankai University



Assay Description
To determine inhibition constant (Ki), substrate (7.5µL, various concentrations in Mcllvaine buffer, pH 5.2) and enzyme (12.5µL, 0.1mg/mL) ...


Chembiochem 14: 1239-47 (2013)

More data for this
Ligand-Target Pair
Glucocerebrosidase (Acid beta-Glucosidase)


(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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5.38n/an/an/an/an/an/a5.2n/a



Nankai University



Assay Description
To determine inhibition constant (Ki), substrate (7.5µL, various concentrations in Mcllvaine buffer, pH 5.2) and enzyme (12.5µL, 0.1mg/mL) ...


Chembiochem 14: 1239-47 (2013)

More data for this
Ligand-Target Pair
Glucocerebrosidase (Acid beta-Glucosidase)


(Homo sapiens (human))
BDBM50383324
PNG
(CHEMBL2029777)
Show SMILES O[C@@H]1CN[C@H](CCSC2CCCC2)[C@H](O)[C@H]1O
Show InChI InChI=1S/C12H23NO3S/c14-10-7-13-9(11(15)12(10)16)5-6-17-8-3-1-2-4-8/h8-16H,1-7H2/t9-,10-,11+,12+/m1/s1
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6n/an/an/an/an/an/an/an/a



University of British Columbia

Curated by ChEMBL


Assay Description
Competitive inhibition of wild type human glucocerebrosidase using 4-methylumbelliferyl beta-D-glucopyranoside as substrate after 15 mins by Dixon an...


J Med Chem 55: 2737-45 (2012)

More data for this
Ligand-Target Pair
Glucocerebrosidase (Acid beta-Glucosidase)


(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 -48.4 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)

More data for this
Ligand-Target Pair
Glucocerebrosidase (Acid beta-Glucosidase)


(Homo sapiens (human))
BDBM50018018
PNG
(CHEMBL3289679)
Show SMILES CN(C)c1cccc2c(cccc12)S(=O)(=O)NC[C@H]1NC[C@@H](O)[C@H](O)[C@H]1O
Show InChI InChI=1S/C18H25N3O5S/c1-21(2)14-7-3-6-12-11(14)5-4-8-16(12)27(25,26)20-9-13-17(23)18(24)15(22)10-19-13/h3-8,13,15,17-20,22-24H,9-10H2,1-2H3/t13-,15-,17+,18+/m1/s1
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7.5n/an/an/an/an/an/an/an/a



Technical University Graz

Curated by ChEMBL


Assay Description
Inhibition of human lysosomal beta-glucocerebrosidase using 2,4-dinitrophenyl-beta-D-glucopyranoside as substrate by UV spectrophotometric analysis


Bioorg Med Chem Lett 24: 2777-80 (2014)

More data for this
Ligand-Target Pair
Glucocerebrosidase (Acid beta-Glucosidase)


(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 -48.1 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)

More data for this
Ligand-Target Pair
Glucocerebrosidase (Acid beta-Glucosidase)


(Homo sapiens (human))
BDBM108423
PNG
(US8604206, (3R,4R,5R)-5((S)-hydroxy(phenyl)methyl)...)
Show SMILES O[C@@H]([C@H]1CNC[C@@H](O)[C@@H]1O)c1ccccc1
Show InChI InChI=1S/C12H17NO3/c14-10-7-13-6-9(12(10)16)11(15)8-4-2-1-3-5-8/h1-5,9-16H,6-7H2/t9-,10-,11-,12-/m1/s1
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US Patent
8.90n/a 17n/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)

More data for this
Ligand-Target Pair
Glucocerebrosidase (Acid beta-Glucosidase)


(Homo sapiens (human))
BDBM108419
PNG
(US8604206, 10 | US8604206, 9)
Show SMILES CC(O)[C@H]1CNC[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C7H15NO3/c1-4(9)5-2-8-3-6(10)7(5)11/h4-11H,2-3H2,1H3/t4?,5-,6-,7-/m1/s1
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US Patent
10n/a 20n/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)

More data for this
Ligand-Target Pair
Glucocerebrosidase (Acid beta-Glucosidase)


(Homo sapiens (human))
BDBM50383319
PNG
(CHEMBL2029782)
Show SMILES O[C@@H]1CN[C@H](CCSCCNC(=O)Nc2ccccc2)[C@H](O)[C@H]1O
Show InChI InChI=1S/C16H25N3O4S/c20-13-10-18-12(14(21)15(13)22)6-8-24-9-7-17-16(23)19-11-4-2-1-3-5-11/h1-5,12-15,18,20-22H,6-10H2,(H2,17,19,23)/t12-,13-,14+,15+/m1/s1
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12n/an/an/an/an/an/an/an/a



University of British Columbia

Curated by ChEMBL


Assay Description
Competitive inhibition of wild type human glucocerebrosidase using 4-methylumbelliferyl beta-D-glucopyranoside as substrate after 15 mins by Dixon an...


J Med Chem 55: 2737-45 (2012)

More data for this
Ligand-Target Pair
Glucocerebrosidase (Acid beta-Glucosidase)


(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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13.6n/a 25.9n/an/an/an/a5.2n/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)

More data for this
Ligand-Target Pair
Glucocerebrosidase (Acid beta-Glucosidase)


(Homo sapiens (human))
BDBM108424
PNG
(US8604206, (3R,4R,5S)-5(2-hydroxypropan-2-yl)piper...)
Show SMILES CC(C)(O)[C@H]1CNC[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C8H17NO3/c1-8(2,12)5-3-9-4-6(10)7(5)11/h5-7,9-12H,3-4H2,1-2H3/t5-,6+,7+/m0/s1
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US Patent
15n/a 29n/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)

More data for this
Ligand-Target Pair
Glucocerebrosidase (Acid beta-Glucosidase)


(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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16n/a 38n/an/an/an/a5.2n/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)

More data for this
Ligand-Target Pair
Glucocerebrosidase (Acid beta-Glucosidase)


(Homo sapiens (human))
BDBM50383328
PNG
(CHEMBL2029771)
Show SMILES CCCCSCC[C@H]1NC[C@@H](O)[C@H](O)[C@H]1O
Show InChI InChI=1S/C11H23NO3S/c1-2-3-5-16-6-4-8-10(14)11(15)9(13)7-12-8/h8-15H,2-7H2,1H3/t8-,9-,10+,11+/m1/s1
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18n/an/an/an/an/an/an/an/a



University of British Columbia

Curated by ChEMBL


Assay Description
Competitive inhibition of wild type human glucocerebrosidase using 4-methylumbelliferyl beta-D-glucopyranoside as substrate after 15 mins by Dixon an...


J Med Chem 55: 2737-45 (2012)

More data for this
Ligand-Target Pair
Glucocerebrosidase (Acid beta-Glucosidase)


(Homo sapiens (human))
BDBM108225
PNG
(2,2-dimethyl-N-phenyl-5-[6,7,8-trihydroxy-5- (hydr...)
Show SMILES CC(C)(CCCc1cn2C(CO)C(O)C(O)C(O)c2n1)C(=O)Nc1ccccc1
Show InChI InChI=1S/C21H29N3O5/c1-21(2,20(29)23-13-7-4-3-5-8-13)10-6-9-14-11-24-15(12-25)16(26)17(27)18(28)19(24)22-14/h3-5,7-8,11,15-18,25-28H,6,9-10,12H2,1-2H3,(H,23,29)
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18.9n/an/an/an/an/an/a5.2n/a



Nankai University



Assay Description
To determine inhibition constant (Ki), substrate (7.5µL, various concentrations in Mcllvaine buffer, pH 5.2) and enzyme (12.5µL, 0.1mg/mL) ...


Chembiochem 14: 1239-47 (2013)

More data for this
Ligand-Target Pair
Glucocerebrosidase (Acid beta-Glucosidase)


(Homo sapiens (human))
BDBM50383322
PNG
(CHEMBL2029779)
Show SMILES O[C@@H]1CN[C@H](CCSCc2ccccc2)[C@H](O)[C@H]1O
Show InChI InChI=1S/C14H21NO3S/c16-12-8-15-11(13(17)14(12)18)6-7-19-9-10-4-2-1-3-5-10/h1-5,11-18H,6-9H2/t11-,12-,13+,14+/m1/s1
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19n/an/an/an/an/an/an/an/a



University of British Columbia

Curated by ChEMBL


Assay Description
Competitive inhibition of wild type human glucocerebrosidase using 4-methylumbelliferyl beta-D-glucopyranoside as substrate after 15 mins by Dixon an...


J Med Chem 55: 2737-45 (2012)

More data for this
Ligand-Target Pair
Glucocerebrosidase (Acid beta-Glucosidase)


(Homo sapiens (human))
BDBM18428
PNG
(Aminoquinoline compound, 1 | N-[4-methyl-2-(morpho...)
Show SMILES Cc1cc(nc2ccc(NC(=O)C3CCCCC3)cc12)N1CCOCC1
Show InChI InChI=1S/C21H27N3O2/c1-15-13-20(24-9-11-26-12-10-24)23-19-8-7-17(14-18(15)19)22-21(25)16-5-3-2-4-6-16/h7-8,13-14,16H,2-6,9-12H2,1H3,(H,22,25)
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21 -43.2 31n/an/an/an/a5.921



NIH



Assay Description
Enzyme activity was determined as the production of fluorescent resorufin from the substrate. The fluorescence was measured (excitation 570 nm, emiss...


Proc Natl Acad Sci U S A 104: 13192-7 (2007)

More data for this
Ligand-Target Pair
Glucocerebrosidase (Acid beta-Glucosidase)


(Homo sapiens (human))
BDBM50075408
PNG
(5-(hydroxymethyl)piperidine-3,4-diol | CHEMBL34512...)
Show SMILES OCC1CNCC(O)C1O
Show InChI InChI=1S/C6H13NO3/c8-3-4-1-7-2-5(9)6(4)10/h4-10H,1-3H2
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23n/an/an/an/an/an/a5.5n/a



University of British Columbia



Assay Description
Fluorescene-based assay using beta-glucocerebrosidase.


Chembiochem 12: 2151-4 (2011)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Glucocerebrosidase (Acid beta-Glucosidase)


(Homo sapiens (human))
BDBM50099009
PNG
((3S,4S,5R)-2-Aminomethyl-5-hydroxymethyl-pyrrolidi...)
Show SMILES NC[C@H]1N[C@H](CO)[C@H](O)C1O
Show InChI InChI=1S/C6H14N2O3/c7-1-3-5(10)6(11)4(2-9)8-3/h3-6,8-11H,1-2,7H2/t3-,4-,5?,6+/m1/s1
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25n/an/an/an/an/an/an/an/a



Institut für Biochemie der Technischen Universität Graz

Curated by ChEMBL


Assay Description
Inhibitory activity against Agrobacterium sp. Beta-glucosidase employing fluorescence spectrometric method


Bioorg Med Chem Lett 11: 1339-42 (2001)

More data for this
Ligand-Target Pair
Glucocerebrosidase (Acid beta-Glucosidase)


(Homo sapiens (human))
BDBM50099009
PNG
((3S,4S,5R)-2-Aminomethyl-5-hydroxymethyl-pyrrolidi...)
Show SMILES NC[C@H]1N[C@H](CO)[C@H](O)C1O
Show InChI InChI=1S/C6H14N2O3/c7-1-3-5(10)6(11)4(2-9)8-3/h3-6,8-11H,1-2,7H2/t3-,4-,5?,6+/m1/s1
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25.1n/an/an/an/an/an/an/an/a



Technische Universität Graz

Curated by ChEMBL


Assay Description
Tested for inhibitory activity of the compound against Beta-glucosidase from Agrobacterium species


Bioorg Med Chem Lett 11: 1063-4 (2001)

More data for this
Ligand-Target Pair
Glucocerebrosidase (Acid beta-Glucosidase)


(Homo sapiens (human))
BDBM50379102
PNG
(CHEMBL2012655)
Show SMILES CCCCCCCCCN[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1NCCCCCCCCC
Show InChI InChI=1S/C24H50N2O4/c1-3-5-7-9-11-13-15-17-25-19-20(22(28)24(30)23(29)21(19)27)26-18-16-14-12-10-8-6-4-2/h19-30H,3-18H2,1-2H3/t19-,20+,21-,22-,23+,24+/m0/s1
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26n/an/an/an/an/an/an/an/a


TBA

Assay Description
Competitive inhibition of human recombinant beta-glucocerebrosidase assessed as 4-methyumbelliferone formation after 30 mins by Lineweaver-Burk plot ...


Citation and Details
More data for this
Ligand-Target Pair
Glucocerebrosidase (Acid beta-Glucosidase)


(Homo sapiens (human))
BDBM50383326
PNG
(CHEMBL2029775)
Show SMILES CC(C)(C)SCC[C@H]1NC[C@@H](O)[C@H](O)[C@H]1O
Show InChI InChI=1S/C11H23NO3S/c1-11(2,3)16-5-4-7-9(14)10(15)8(13)6-12-7/h7-10,12-15H,4-6H2,1-3H3/t7-,8-,9+,10+/m1/s1
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29n/an/an/an/an/an/an/an/a



University of British Columbia

Curated by ChEMBL


Assay Description
Competitive inhibition of wild type human glucocerebrosidase using 2,4-dinitrophenyl beta-D-glucopyranoside as substrate after 3 mins by Dixon and Li...


J Med Chem 55: 2737-45 (2012)

More data for this
Ligand-Target Pair
Glucocerebrosidase (Acid beta-Glucosidase)


(Homo sapiens (human))
BDBM50383318
PNG
(CHEMBL2029783)
Show SMILES O[C@@H]1CN[C@H](CCSCC(=O)NCc2ccccc2)[C@H](O)[C@H]1O
Show InChI InChI=1S/C16H24N2O4S/c19-13-9-17-12(15(21)16(13)22)6-7-23-10-14(20)18-8-11-4-2-1-3-5-11/h1-5,12-13,15-17,19,21-22H,6-10H2,(H,18,20)/t12-,13-,15+,16+/m1/s1
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30n/an/an/an/an/an/an/an/a



University of British Columbia

Curated by ChEMBL


Assay Description
Competitive inhibition of wild type human glucocerebrosidase using 2,4-dinitrophenyl beta-D-glucopyranoside as substrate after 3 mins by Dixon and Li...


J Med Chem 55: 2737-45 (2012)

More data for this
Ligand-Target Pair
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