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BDBM50331683 (2R,3R,4S)-4-hydroxy-3-(2-(4-phenyl-1H-1,2,3-triazol-1-yl)acetamido)-2-((1R,2R)-1,2,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate::CHEMBL1289979

SMILES: OC[C@@H](O)[C@@H](O)[C@@H]1OC(=C[C@H](O)[C@H]1NC(=O)Cn1cc(nn1)-c1ccccc1)C(O)=O

InChI Key: InChIKey=FQILWEHBOKOQCI-NYMASUJMSA-N

Data: 5 IC50

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 5 hits for monomerid = 50331683   
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
Sialidase 4


(Homo sapiens (Human))
BDBM50331683
PNG
((2R,3R,4S)-4-hydroxy-3-(2-(4-phenyl-1H-1,2,3-triaz...)
Show SMILES OC[C@@H](O)[C@@H](O)[C@@H]1OC(=C[C@H](O)[C@H]1NC(=O)Cn1cc(nn1)-c1ccccc1)C(O)=O |r,c:8|
Show InChI InChI=1S/C19H22N4O8/c24-9-13(26)17(28)18-16(12(25)6-14(31-18)19(29)30)20-15(27)8-23-7-11(21-22-23)10-4-2-1-3-5-10/h1-7,12-13,16-18,24-26,28H,8-9H2,(H,20,27)(H,29,30)/t12-,13+,16+,17+,18+/m0/s1
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CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 2.50E+5n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of human NEU4 using 4-MU-NANA as substrate preincubated for 15 mins before substrate addition measured after 30 mins by fluorescence plate...


ACS Med Chem Lett 4: 532-7 (2013)


Article DOI: 10.1021/ml400080t
BindingDB Entry DOI: 10.7270/Q25H7HNQ
More data for this
Ligand-Target Pair
Sialidase 3


(Homo sapiens (Human))
BDBM50331683
PNG
((2R,3R,4S)-4-hydroxy-3-(2-(4-phenyl-1H-1,2,3-triaz...)
Show SMILES OC[C@@H](O)[C@@H](O)[C@@H]1OC(=C[C@H](O)[C@H]1NC(=O)Cn1cc(nn1)-c1ccccc1)C(O)=O |r,c:8|
Show InChI InChI=1S/C19H22N4O8/c24-9-13(26)17(28)18-16(12(25)6-14(31-18)19(29)30)20-15(27)8-23-7-11(21-22-23)10-4-2-1-3-5-10/h1-7,12-13,16-18,24-26,28H,8-9H2,(H,20,27)(H,29,30)/t12-,13+,16+,17+,18+/m0/s1
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n/an/a>1.00E+6n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of human NEU3 using 4-MU-NANA as substrate preincubated for 15 mins before substrate addition measured after 30 mins by fluorescence plate...


ACS Med Chem Lett 4: 532-7 (2013)


Article DOI: 10.1021/ml400080t
BindingDB Entry DOI: 10.7270/Q25H7HNQ
More data for this
Ligand-Target Pair
Sialidase 3


(Homo sapiens (Human))
BDBM50331683
PNG
((2R,3R,4S)-4-hydroxy-3-(2-(4-phenyl-1H-1,2,3-triaz...)
Show SMILES OC[C@@H](O)[C@@H](O)[C@@H]1OC(=C[C@H](O)[C@H]1NC(=O)Cn1cc(nn1)-c1ccccc1)C(O)=O |r,c:8|
Show InChI InChI=1S/C19H22N4O8/c24-9-13(26)17(28)18-16(12(25)6-14(31-18)19(29)30)20-15(27)8-23-7-11(21-22-23)10-4-2-1-3-5-10/h1-7,12-13,16-18,24-26,28H,8-9H2,(H,20,27)(H,29,30)/t12-,13+,16+,17+,18+/m0/s1
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UniChem
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n/an/a>5.00E+5n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of human neuraminidase 3 assessed as inhibition of 4-methylumbelliferyl-alpha-D-glucopyranoside hydrolysis by fluorescence assay


Bioorg Med Chem Lett 20: 7529-33 (2010)


Article DOI: 10.1016/j.bmcl.2010.09.111
BindingDB Entry DOI: 10.7270/Q2K938H5
More data for this
Ligand-Target Pair
Sialidase 1


(Homo sapiens (Human))
BDBM50331683
PNG
((2R,3R,4S)-4-hydroxy-3-(2-(4-phenyl-1H-1,2,3-triaz...)
Show SMILES OC[C@@H](O)[C@@H](O)[C@@H]1OC(=C[C@H](O)[C@H]1NC(=O)Cn1cc(nn1)-c1ccccc1)C(O)=O |r,c:8|
Show InChI InChI=1S/C19H22N4O8/c24-9-13(26)17(28)18-16(12(25)6-14(31-18)19(29)30)20-15(27)8-23-7-11(21-22-23)10-4-2-1-3-5-10/h1-7,12-13,16-18,24-26,28H,8-9H2,(H,20,27)(H,29,30)/t12-,13+,16+,17+,18+/m0/s1
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a>1.00E+6n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of human NEU1 using 4-MU-NANA as substrate preincubated for 15 mins before substrate addition measured after 30 mins by fluorescence plate...


ACS Med Chem Lett 4: 532-7 (2013)


Article DOI: 10.1021/ml400080t
BindingDB Entry DOI: 10.7270/Q25H7HNQ
More data for this
Ligand-Target Pair
Sialidase 2


(Homo sapiens (Human))
BDBM50331683
PNG
((2R,3R,4S)-4-hydroxy-3-(2-(4-phenyl-1H-1,2,3-triaz...)
Show SMILES OC[C@@H](O)[C@@H](O)[C@@H]1OC(=C[C@H](O)[C@H]1NC(=O)Cn1cc(nn1)-c1ccccc1)C(O)=O |r,c:8|
Show InChI InChI=1S/C19H22N4O8/c24-9-13(26)17(28)18-16(12(25)6-14(31-18)19(29)30)20-15(27)8-23-7-11(21-22-23)10-4-2-1-3-5-10/h1-7,12-13,16-18,24-26,28H,8-9H2,(H,20,27)(H,29,30)/t12-,13+,16+,17+,18+/m0/s1
PDB
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n/an/a 9.00E+3n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of human NEU2 using 4-MU-NANA as substrate preincubated for 15 mins before substrate addition measured after 30 mins by fluorescence plate...


ACS Med Chem Lett 4: 532-7 (2013)


Article DOI: 10.1021/ml400080t
BindingDB Entry DOI: 10.7270/Q25H7HNQ
More data for this
Ligand-Target Pair