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BDBM50182804 2-ACETAMIDO-1,2-DIDEOXYNOJIRMYCIN::CHEMBL382689::Iminocyclitol, 5::N-((3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl)acetamide::N-[4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]acetamide, 1

SMILES: CC(=O)N[C@H]1CN[C@H](CO)[C@@H](O)[C@@H]1O

InChI Key: InChIKey=GBRAQQUMMCVTAV-LXGUWJNJSA-N

Data: 4 KI

PDB links: 5 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 4 hits for monomerid = 50182804   
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-hexosaminidase subunit beta (Hex B)


(Homo sapiens (Human))
BDBM50182804
PNG
(2-ACETAMIDO-1,2-DIDEOXYNOJIRMYCIN | CHEMBL382689 |...)
Show SMILES CC(=O)N[C@H]1CN[C@H](CO)[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C8H16N2O4/c1-4(12)10-5-2-9-6(3-11)8(14)7(5)13/h5-9,11,13-14H,2-3H2,1H3,(H,10,12)/t5-,6+,7+,8+/m0/s1
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Article
PubMed
540 -8.69n/an/an/an/an/a4.2530



Academia Sinica



Assay Description
Enzyme inhibition activity assay using 4-methylumbelliferyl N-acetylglucosamine (MUG) as substrate.


ACS Chem Biol 5: 489-97 (2010)


Article DOI: 10.1021/cb100011u
BindingDB Entry DOI: 10.7270/Q2JQ0ZCB
More data for this
Ligand-Target Pair
Beta-hexosaminidase subunit beta (Hex B)


(Homo sapiens (Human))
BDBM50182804
PNG
(2-ACETAMIDO-1,2-DIDEOXYNOJIRMYCIN | CHEMBL382689 |...)
Show SMILES CC(=O)N[C@H]1CN[C@H](CO)[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C8H16N2O4/c1-4(12)10-5-2-9-6(3-11)8(14)7(5)13/h5-9,11,13-14H,2-3H2,1H3,(H,10,12)/t5-,6+,7+,8+/m0/s1
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1.20E+3n/an/an/an/an/an/an/an/a



The Scripps Research Institute



Assay Description
Hexosaminidase activity assay was measured by fluorometry, VersaFluor Fluorometer from Bio-Rad.


Chem Biol 8: 701-11 (2001)


BindingDB Entry DOI: 10.7270/Q28C9TNR
More data for this
Ligand-Target Pair
N-acetyl-beta-D-glucosaminidase (O-GlcNAcase)


(Homo sapiens (Human))
BDBM50182804
PNG
(2-ACETAMIDO-1,2-DIDEOXYNOJIRMYCIN | CHEMBL382689 |...)
Show SMILES CC(=O)N[C@H]1CN[C@H](CO)[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C8H16N2O4/c1-4(12)10-5-2-9-6(3-11)8(14)7(5)13/h5-9,11,13-14H,2-3H2,1H3,(H,10,12)/t5-,6+,7+,8+/m0/s1
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2.36E+4 -6.41n/an/an/an/an/a4.2530



Academia Sinica



Assay Description
Enzyme inhibition activity assay using 4-methylumbelliferyl N-acetylglucosamine (MUG) as substrate.


ACS Chem Biol 5: 489-97 (2010)


Article DOI: 10.1021/cb100011u
BindingDB Entry DOI: 10.7270/Q2JQ0ZCB
More data for this
Ligand-Target Pair
Putative beta-hexosaminidase


(Streptomyces coelicolor)
BDBM50182804
PNG
(2-ACETAMIDO-1,2-DIDEOXYNOJIRMYCIN | CHEMBL382689 |...)
Show SMILES CC(=O)N[C@H]1CN[C@H](CO)[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C8H16N2O4/c1-4(12)10-5-2-9-6(3-11)8(14)7(5)13/h5-9,11,13-14H,2-3H2,1H3,(H,10,12)/t5-,6+,7+,8+/m0/s1
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8.00E+4n/an/an/an/an/an/an/an/a



Technische Universität Graz

Curated by ChEMBL


Assay Description
Inhibition of Streptomyces plicatus beta-D-hexosaminidase


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


Article DOI: 10.1016/j.bmcl.2006.01.095
BindingDB Entry DOI: 10.7270/Q26Q1WV2
More data for this
Ligand-Target Pair