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PubMed code 28600215

Compile data set for download or QSAR
Found 15 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Lysosomal acid glucosylceramidase


(Homo sapiens (Human))
BDBM50254115
PNG
(CHEMBL4080589)
Show SMILES CN(C)c1cccc2c(cccc12)S(=O)(=O)NCCCCCCN(C)[C@H]1[C@H](O)[C@@H](O)[C@@H](O)[C@H]1CO |r|
Show InChI InChI=1S/C25H39N3O6S/c1-27(2)20-12-8-11-18-17(20)10-9-13-21(18)35(33,34)26-14-6-4-5-7-15-28(3)22-19(16-29)23(30)25(32)24(22)31/h8-13,19,22-26,29-32H,4-7,14-16H2,1-3H3/t19-,22+,23-,24-,25-/m0/s1
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1n/an/an/an/an/an/an/an/a



Graz University of Technology

Curated by ChEMBL


Assay Description
Competitive inhibition of recombinant beta-glucocerebrosidase (unknown origin) using 4-nitrophenyl beta-D-galactopyranoside as substrate pre-incubate...


Bioorg Med Chem Lett 27: 3431-3435 (2017)


Article DOI: 10.1016/j.bmcl.2017.05.086
BindingDB Entry DOI: 10.7270/Q29889D9
More data for this
Ligand-Target Pair
Beta-galactosidase


(Bos taurus (Bovine))
BDBM50254109
PNG
(CHEMBL4069909)
Show SMILES CN(C)c1cccc2c(cccc12)S(=O)(=O)NCCCCCCN[C@H]1[C@H](O)[C@@H](O)[C@@H](O)[C@H]1CO |r|
Show InChI InChI=1S/C24H37N3O6S/c1-27(2)19-11-7-10-17-16(19)9-8-12-20(17)34(32,33)26-14-6-4-3-5-13-25-21-18(15-28)22(29)24(31)23(21)30/h7-12,18,21-26,28-31H,3-6,13-15H2,1-2H3/t18-,21+,22-,23-,24-/m0/s1
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5.30n/an/an/an/an/an/an/an/a



Graz University of Technology

Curated by ChEMBL


Assay Description
Competitive inhibition of Bovine liver beta-galactosidase using 4-nitrophenyl beta-D-galactopyranoside as substrate pre-incubated for up to 5 mins be...


Bioorg Med Chem Lett 27: 3431-3435 (2017)


Article DOI: 10.1016/j.bmcl.2017.05.086
BindingDB Entry DOI: 10.7270/Q29889D9
More data for this
Ligand-Target Pair
Lysosomal acid glucosylceramidase


(Homo sapiens (Human))
BDBM50254109
PNG
(CHEMBL4069909)
Show SMILES CN(C)c1cccc2c(cccc12)S(=O)(=O)NCCCCCCN[C@H]1[C@H](O)[C@@H](O)[C@@H](O)[C@H]1CO |r|
Show InChI InChI=1S/C24H37N3O6S/c1-27(2)19-11-7-10-17-16(19)9-8-12-20(17)34(32,33)26-14-6-4-3-5-13-25-21-18(15-28)22(29)24(31)23(21)30/h7-12,18,21-26,28-31H,3-6,13-15H2,1-2H3/t18-,21+,22-,23-,24-/m0/s1
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19n/an/an/an/an/an/an/an/a



Graz University of Technology

Curated by ChEMBL


Assay Description
Competitive inhibition of recombinant beta-glucocerebrosidase (unknown origin) using 4-nitrophenyl beta-D-galactopyranoside as substrate pre-incubate...


Bioorg Med Chem Lett 27: 3431-3435 (2017)


Article DOI: 10.1016/j.bmcl.2017.05.086
BindingDB Entry DOI: 10.7270/Q29889D9
More data for this
Ligand-Target Pair
Beta-galactosidase


(Bos taurus (Bovine))
BDBM50254116
PNG
(CHEMBL4083115)
Show SMILES OC[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@@H]1NCCCCCC#N |r|
Show InChI InChI=1S/C12H22N2O4/c13-5-3-1-2-4-6-14-9-8(7-15)10(16)12(18)11(9)17/h8-12,14-18H,1-4,6-7H2/t8-,9+,10-,11-,12-/m0/s1
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110n/an/an/an/an/an/an/an/a



Graz University of Technology

Curated by ChEMBL


Assay Description
Competitive inhibition of Bovine liver beta-galactosidase using 4-nitrophenyl beta-D-galactopyranoside as substrate pre-incubated for up to 5 mins be...


Bioorg Med Chem Lett 27: 3431-3435 (2017)


Article DOI: 10.1016/j.bmcl.2017.05.086
BindingDB Entry DOI: 10.7270/Q29889D9
More data for this
Ligand-Target Pair
Beta-galactosidase


(Bos taurus (Bovine))
BDBM50254117
PNG
(CHEMBL4061246)
Show SMILES OC[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@@H]1NCCCC#N |r|
Show InChI InChI=1S/C10H18N2O4/c11-3-1-2-4-12-7-6(5-13)8(14)10(16)9(7)15/h6-10,12-16H,1-2,4-5H2/t6-,7+,8-,9-,10-/m0/s1
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130n/an/an/an/an/an/an/an/a



Graz University of Technology

Curated by ChEMBL


Assay Description
Competitive inhibition of Bovine liver beta-galactosidase using 4-nitrophenyl beta-D-galactopyranoside as substrate pre-incubated for up to 5 mins be...


Bioorg Med Chem Lett 27: 3431-3435 (2017)


Article DOI: 10.1016/j.bmcl.2017.05.086
BindingDB Entry DOI: 10.7270/Q29889D9
More data for this
Ligand-Target Pair
Beta-galactosidase


(Homo sapiens (Human))
BDBM50254109
PNG
(CHEMBL4069909)
Show SMILES CN(C)c1cccc2c(cccc12)S(=O)(=O)NCCCCCCN[C@H]1[C@H](O)[C@@H](O)[C@@H](O)[C@H]1CO |r|
Show InChI InChI=1S/C24H37N3O6S/c1-27(2)19-11-7-10-17-16(19)9-8-12-20(17)34(32,33)26-14-6-4-3-5-13-25-21-18(15-28)22(29)24(31)23(21)30/h7-12,18,21-26,28-31H,3-6,13-15H2,1-2H3/t18-,21+,22-,23-,24-/m0/s1
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290n/an/an/an/an/an/an/an/a



Graz University of Technology

Curated by ChEMBL


Assay Description
Competitive inhibition of human fibroblast lysosomal beta-galactosidase using 4-methylumbelliferyl-beta-D-galactopyranoside as substrate pre-incubate...


Bioorg Med Chem Lett 27: 3431-3435 (2017)


Article DOI: 10.1016/j.bmcl.2017.05.086
BindingDB Entry DOI: 10.7270/Q29889D9
More data for this
Ligand-Target Pair
Beta-galactosidase


(Homo sapiens (Human))
BDBM50358321
PNG
(CHEMBL1922579 | CHEMBL1922581)
Show SMILES CCCCCCCCN[C@@H]1C=C(CO)[C@H](O)[C@H](O)[C@H]1O |r,t:10|
Show InChI InChI=1S/C15H29NO4/c1-2-3-4-5-6-7-8-16-12-9-11(10-17)13(18)15(20)14(12)19/h9,12-20H,2-8,10H2,1H3/t12-,13+,14+,15+/m1/s1
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510n/an/an/an/an/an/an/an/a



Graz University of Technology

Curated by ChEMBL


Assay Description
Competitive inhibition of human fibroblast lysosomal beta-galactosidase using 4-methylumbelliferyl-beta-D-galactopyranoside as substrate pre-incubate...


Bioorg Med Chem Lett 27: 3431-3435 (2017)


Article DOI: 10.1016/j.bmcl.2017.05.086
BindingDB Entry DOI: 10.7270/Q29889D9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-galactosidase


(Bos taurus (Bovine))
BDBM50358321
PNG
(CHEMBL1922579 | CHEMBL1922581)
Show SMILES CCCCCCCCN[C@@H]1C=C(CO)[C@H](O)[C@H](O)[C@H]1O |r,t:10|
Show InChI InChI=1S/C15H29NO4/c1-2-3-4-5-6-7-8-16-12-9-11(10-17)13(18)15(20)14(12)19/h9,12-20H,2-8,10H2,1H3/t12-,13+,14+,15+/m1/s1
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873n/an/an/an/an/an/an/an/a



Graz University of Technology

Curated by ChEMBL


Assay Description
Competitive inhibition of Bovine liver beta-galactosidase using 4-nitrophenyl beta-D-galactopyranoside as substrate pre-incubated for up to 5 mins be...


Bioorg Med Chem Lett 27: 3431-3435 (2017)


Article DOI: 10.1016/j.bmcl.2017.05.086
BindingDB Entry DOI: 10.7270/Q29889D9
More data for this
Ligand-Target Pair
Beta-galactosidase


(Homo sapiens (Human))
BDBM50254118
PNG
(CHEMBL4090899)
Show SMILES NCCCCCCN[C@H]1[C@H](O)[C@@H](O)[C@@H](O)[C@H]1CO |r|
Show InChI InChI=1S/C12H26N2O4/c13-5-3-1-2-4-6-14-9-8(7-15)10(16)12(18)11(9)17/h8-12,14-18H,1-7,13H2/t8-,9+,10-,11-,12-/m0/s1
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9.20E+3n/an/an/an/an/an/an/an/a



Graz University of Technology

Curated by ChEMBL


Assay Description
Competitive inhibition of human fibroblast lysosomal beta-galactosidase using 4-methylumbelliferyl-beta-D-galactopyranoside as substrate pre-incubate...


Bioorg Med Chem Lett 27: 3431-3435 (2017)


Article DOI: 10.1016/j.bmcl.2017.05.086
BindingDB Entry DOI: 10.7270/Q29889D9
More data for this
Ligand-Target Pair
Lysosomal acid glucosylceramidase


(Homo sapiens (Human))
BDBM50254117
PNG
(CHEMBL4061246)
Show SMILES OC[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@@H]1NCCCC#N |r|
Show InChI InChI=1S/C10H18N2O4/c11-3-1-2-4-12-7-6(5-13)8(14)10(16)9(7)15/h6-10,12-16H,1-2,4-5H2/t6-,7+,8-,9-,10-/m0/s1
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1.03E+4n/an/an/an/an/an/an/an/a



Graz University of Technology

Curated by ChEMBL


Assay Description
Competitive inhibition of recombinant beta-glucocerebrosidase (unknown origin) using 4-nitrophenyl beta-D-galactopyranoside as substrate pre-incubate...


Bioorg Med Chem Lett 27: 3431-3435 (2017)


Article DOI: 10.1016/j.bmcl.2017.05.086
BindingDB Entry DOI: 10.7270/Q29889D9
More data for this
Ligand-Target Pair
Lysosomal acid glucosylceramidase


(Homo sapiens (Human))
BDBM50254116
PNG
(CHEMBL4083115)
Show SMILES OC[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@@H]1NCCCCCC#N |r|
Show InChI InChI=1S/C12H22N2O4/c13-5-3-1-2-4-6-14-9-8(7-15)10(16)12(18)11(9)17/h8-12,14-18H,1-4,6-7H2/t8-,9+,10-,11-,12-/m0/s1
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1.07E+4n/an/an/an/an/an/an/an/a



Graz University of Technology

Curated by ChEMBL


Assay Description
Competitive inhibition of recombinant beta-glucocerebrosidase (unknown origin) using 4-nitrophenyl beta-D-galactopyranoside as substrate pre-incubate...


Bioorg Med Chem Lett 27: 3431-3435 (2017)


Article DOI: 10.1016/j.bmcl.2017.05.086
BindingDB Entry DOI: 10.7270/Q29889D9
More data for this
Ligand-Target Pair
Beta-galactosidase


(Bos taurus (Bovine))
BDBM50254118
PNG
(CHEMBL4090899)
Show SMILES NCCCCCCN[C@H]1[C@H](O)[C@@H](O)[C@@H](O)[C@H]1CO |r|
Show InChI InChI=1S/C12H26N2O4/c13-5-3-1-2-4-6-14-9-8(7-15)10(16)12(18)11(9)17/h8-12,14-18H,1-7,13H2/t8-,9+,10-,11-,12-/m0/s1
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3.10E+4n/an/an/an/an/an/an/an/a



Graz University of Technology

Curated by ChEMBL


Assay Description
Competitive inhibition of Bovine liver beta-galactosidase using 4-nitrophenyl beta-D-galactopyranoside as substrate pre-incubated for up to 5 mins be...


Bioorg Med Chem Lett 27: 3431-3435 (2017)


Article DOI: 10.1016/j.bmcl.2017.05.086
BindingDB Entry DOI: 10.7270/Q29889D9
More data for this
Ligand-Target Pair
Lysosomal acid glucosylceramidase


(Homo sapiens (Human))
BDBM50254118
PNG
(CHEMBL4090899)
Show SMILES NCCCCCCN[C@H]1[C@H](O)[C@@H](O)[C@@H](O)[C@H]1CO |r|
Show InChI InChI=1S/C12H26N2O4/c13-5-3-1-2-4-6-14-9-8(7-15)10(16)12(18)11(9)17/h8-12,14-18H,1-7,13H2/t8-,9+,10-,11-,12-/m0/s1
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5.42E+4n/an/an/an/an/an/an/an/a



Graz University of Technology

Curated by ChEMBL


Assay Description
Competitive inhibition of recombinant beta-glucocerebrosidase (unknown origin) using 4-nitrophenyl beta-D-galactopyranoside as substrate pre-incubate...


Bioorg Med Chem Lett 27: 3431-3435 (2017)


Article DOI: 10.1016/j.bmcl.2017.05.086
BindingDB Entry DOI: 10.7270/Q29889D9
More data for this
Ligand-Target Pair
Lysosomal acid glucosylceramidase


(Homo sapiens (Human))
BDBM50358321
PNG
(CHEMBL1922579 | CHEMBL1922581)
Show SMILES CCCCCCCCN[C@@H]1C=C(CO)[C@H](O)[C@H](O)[C@H]1O |r,t:10|
Show InChI InChI=1S/C15H29NO4/c1-2-3-4-5-6-7-8-16-12-9-11(10-17)13(18)15(20)14(12)19/h9,12-20H,2-8,10H2,1H3/t12-,13+,14+,15+/m1/s1
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8.30E+4n/an/an/an/an/an/an/an/a



Graz University of Technology

Curated by ChEMBL


Assay Description
Competitive inhibition of recombinant beta-glucocerebrosidase (unknown origin) using 4-nitrophenyl beta-D-galactopyranoside as substrate pre-incubate...


Bioorg Med Chem Lett 27: 3431-3435 (2017)


Article DOI: 10.1016/j.bmcl.2017.05.086
BindingDB Entry DOI: 10.7270/Q29889D9
More data for this
Ligand-Target Pair
Lysosomal acid glucosylceramidase


(Homo sapiens (Human))
BDBM50254119
PNG
(CHEMBL4098625)
Show SMILES OC[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@@H]1N1CCCC1 |r|
Show InChI InChI=1S/C10H19NO4/c12-5-6-7(11-3-1-2-4-11)9(14)10(15)8(6)13/h6-10,12-15H,1-5H2/t6-,7+,8-,9-,10-/m0/s1
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1.23E+5n/an/an/an/an/an/an/an/a



Graz University of Technology

Curated by ChEMBL


Assay Description
Competitive inhibition of recombinant beta-glucocerebrosidase (unknown origin) using 4-nitrophenyl beta-D-galactopyranoside as substrate pre-incubate...


Bioorg Med Chem Lett 27: 3431-3435 (2017)


Article DOI: 10.1016/j.bmcl.2017.05.086
BindingDB Entry DOI: 10.7270/Q29889D9
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%