Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 204.2 BDBM50182804Purchase

Wt: 204.2 BDBM50386412Purchase

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 6 hits in this display   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
Beta-hexosaminidase (Pseudomonas aeruginosa)	BDBM50386412 (CHEMBL2047302) Show SMILES CC(=O)N[C@H]1CN[C@H](CO)[C@@H](O)[C@@H]1O |r| 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	PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Competitive inhibition of Pseudomonas aeruginosa PAO1 NagZ using PNP-GlcNAc as substrate assessed as release of 4-nitrophenolate ion after 4 mins by ...				ACS Med Chem Lett 3: 238-242 (2012) Article DOI: 10.1021/ml2002746 BindingDB Entry DOI: 10.7270/Q2KD1ZZJ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Beta-hexosaminidase subunit beta (Homo sapiens (Human))	BDBM50182804 (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	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	540	-36.4	n/a	n/a	n/a	n/a	n/a	4.25	30
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 (Homo sapiens (Human))	BDBM50182804 (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	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	1.20E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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) Article DOI: 10.1016/S1074-5521(01)00045-X BindingDB Entry DOI: 10.7270/Q28C9TNR
					More data for this Ligand-Target Pair
Protein O-GlcNAcase (Homo sapiens (Human))	BDBM50182804 (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	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	2.36E+4	-26.9	n/a	n/a	n/a	n/a	n/a	4.25	30
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-N-acetylhexosaminidase (Streptomyces coelicolor)	BDBM50182804 (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	KEGG UniProtKB/TrEMBL GoogleScholar AffyNet	Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	8.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/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
Membrane-bound lytic murein transglycosylase B (Escherichia coli (strain K12))	BDBM50386412 (CHEMBL2047302) Show SMILES CC(=O)N[C@H]1CN[C@H](CO)[C@@H](O)[C@@H]1O |r| 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	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	n/a	1.74E+5	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Binding affinity to Escherichia coli K12 MG1655 His6x-tagged MltB lytic transglycosylase assessed as intrinsic fluorescence of tryptophan and/or tyro...				ACS Med Chem Lett 3: 238-242 (2012) Article DOI: 10.1021/ml2002746 BindingDB Entry DOI: 10.7270/Q2KD1ZZJ
					More data for this Ligand-Target Pair