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BDBM50182801 (3R,4R,5R)-5-(Hydroxymethyl)piperidine-3,4-diol, 8::(3R,4R,5R)-5-(hydroxymethyl)piperidine-3,4-diol::5-HYDROXYMETHYL-3,4-DIHYDROXYPIPERIDINE::AFEGOSTAT TARTRATE::CHEMBL206468::D-Isofagomine::isofagomine

SMILES: OC[C@H]1CNC[C@@H](O)[C@@H]1O

InChI Key: InChIKey=QPYJXFZUIJOGNX-HSUXUTPPSA-N

Data: 4 KI  15 IC50

PDB links: 21 PDB IDs match this monomer.

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 19 hits for monomerid = 50182801   
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
Beta-glucosidase


(Agrobacterium tumefaciens)
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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PubMed
7n/an/an/an/an/an/an/an/a



Technische Universität Graz

Curated by ChEMBL


Assay Description
Inhibition of Agrobacterium sp. beta-glucosidase


Bioorg Med Chem Lett 16: 2067-70 (2006)

More data for this
Ligand-Target Pair
Glycogen phosphorylase, muscle form


(Oryctolagus cuniculus (rabbit))
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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5.20E+3n/an/an/an/an/an/an/an/a



The National Hellenic Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of non-phosphorylated form of rabbit muscle glycogen phosphorylase in presence of phosphate


J Med Chem 49: 5687-701 (2006)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Trehalose Synthase (TreS)


(Mycobacterium tuberculosis)
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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1.40E+5n/an/an/an/an/an/an/an/a



University of British Columbia



Assay Description
The inhibition of TreS by a range of known alpha-glucosidase inhibitor was assayed.


J Biol Chem 286: 35601-9 (2011)

More data for this
Ligand-Target Pair
Beta-mannosidase


(Bacteroides thetaiotaomicron)
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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9.00E+6 -2.90n/an/an/an/an/a5.637



The Medical School, Newcastle University



Assay Description
Putative mannosidase assay using wild-type protein Btman2A. Enzyme inhibition assay.


Nat Chem Biol 4: 306-12 (2008)

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


(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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n/an/a 59n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of GCase assessed as 4-methylumbelliferone release assay after 30 mins by fluorimetry


Nat Chem Biol 3: 101-7 (2007)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Glycogen Phosphorylase (PYGL)


(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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n/an/a 700n/an/an/an/an/an/a



Hokuriku University

Curated by ChEMBL


Assay Description
Inhibition of liver glycogen phosphorylase A


Bioorg Med Chem 16: 7330-6 (2008)

More data for this
Ligand-Target Pair
alpha-Glucosidase (α-Glucosidase)


(Rattus norvegicus (Rat))
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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n/an/a 2.90E+5n/an/an/an/an/an/a



University of Toyama

Curated by ChEMBL


Assay Description
Inhibition of rat intestinal isomaltase assessed as production of p-nitrophenol at by spectrophotometry


Bioorg Med Chem 19: 3558-68 (2011)

More data for this
Ligand-Target Pair
alpha-Glucosidase (α-Glucosidase)


(Rattus norvegicus (Rat))
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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n/an/a 5.31E+5n/an/an/an/an/an/a



University of Toyama

Curated by ChEMBL


Assay Description
Inhibition of rat intestinal sucrase assessed as production of p-nitrophenol at by spectrophotometry


Bioorg Med Chem 19: 3558-68 (2011)

More data for this
Ligand-Target Pair
Glucosylceramidase


(Bos taurus)
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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n/an/a 3.10E+4n/an/an/an/an/an/a



University of Toyama

Curated by ChEMBL


Assay Description
Inhibition of bovine liver beta-glucosidase assessed as production of 4-methylumbelliferone using 4-methylumbelliferyl beta-D-glucoside as substrate ...


Bioorg Med Chem 19: 3558-68 (2011)

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


(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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n/an/a 63n/an/an/an/an/an/a



University of Toyama

Curated by ChEMBL


Assay Description
Inhibition of human lysosome beta-glucosidase assessed as production of 4-methylumbelliferone using 4-methylumbelliferyl beta-D-glucoside as substrat...


Bioorg Med Chem 19: 3558-68 (2011)

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


(Bos taurus (Bovine))
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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n/an/a 3.60E+3n/an/an/an/an/an/a



University of Toyama

Curated by ChEMBL


Assay Description
Inhibition of bovine liver beta-galactosidase assessed as production of p-nitrophenol by spectrophotometry


Bioorg Med Chem 19: 3558-68 (2011)

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


(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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n/an/a 30n/an/an/an/an/an/a



National Center for Advancing Translation Sciences

Curated by ChEMBL


Assay Description
Inhibition of wild type glucocerebrosidase using 4-methylumbellifereno-Glc as substrate incubated for 5 mins prior to substrate addition measured aft...


J Med Chem 55: 5734-48 (2012)

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


(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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n/an/a 60n/an/an/an/an/an/a



Hokuriku University

Curated by ChEMBL


Assay Description
Inhibition of human lysosomal beta-glucosidase


Bioorg Med Chem 16: 7330-6 (2008)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Glycogen debranching enzyme


(Oryctolagus cuniculus)
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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n/an/a 4.80E+5n/an/an/an/an/an/a



Hokuriku University

Curated by ChEMBL


Assay Description
Inhibition of rabbit muscle amylo-1,6-glucosidase


Bioorg Med Chem 16: 7330-6 (2008)

More data for this
Ligand-Target Pair
Glycogen phosphorylase, muscle form


(Oryctolagus cuniculus (rabbit))
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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n/an/a 1.21E+3n/an/an/an/an/an/a



The National Hellenic Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of non-phosphorylated form of rabbit muscle glycogen phosphorylase


J Med Chem 49: 5687-701 (2006)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Glycogen Phosphorylase (PYGL)


(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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n/an/a 670n/an/an/an/an/an/a



The National Hellenic Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of phosphorylated form of pig liver glycogen phosphorylase


J Med Chem 49: 5687-701 (2006)

More data for this
Ligand-Target Pair
Glycogen phosphorylase, muscle form


(Oryctolagus cuniculus (rabbit))
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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n/an/a 760n/an/an/an/an/an/a



The National Hellenic Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of phosphorylated form of rabbit muscle glycogen phosphorylase


J Med Chem 49: 5687-701 (2006)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Liver glycogen phosphorylase


(Rattus norvegicus)
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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n/an/a 680n/an/an/an/an/an/a



The National Hellenic Research Foundation

Curated by ChEMBL


Assay Description
Inhibition of phosphorylated form of rat liver glycogen phosphorylase


J Med Chem 49: 5687-701 (2006)

More data for this
Ligand-Target Pair
Lactase-glycosylceramidase


(Rattus norvegicus)
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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n/an/a 120n/an/an/an/an/an/a



University of Toyama

Curated by ChEMBL


Assay Description
Inhibition of rat intestinal lactase assessed as production of p-nitrophenol by spectrophotometry


Bioorg Med Chem 19: 3558-68 (2011)

More data for this
Ligand-Target Pair