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SMILES: [H][C@]1(OC(=C[C@H](O)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@H](O)Cn1cc(nn1)-c1ccc(cc1)C(F)(F)F

InChI Key: InChIKey=HYTXWPCENCGVNS-QBBQCFRVSA-N

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 = 50270445   
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-1


(Homo sapiens (Human))
BDBM50270445
PNG
(CHEMBL4069646)
Show SMILES [H][C@]1(OC(=C[C@H](O)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@H](O)Cn1cc(nn1)-c1ccc(cc1)C(F)(F)F |r,c:3|
Show InChI InChI=1S/C20H21F3N4O7/c1-9(28)24-16-13(29)6-15(19(32)33)34-18(16)17(31)14(30)8-27-7-12(25-26-27)10-2-4-11(5-3-10)20(21,22)23/h2-7,13-14,16-18,29-31H,8H2,1H3,(H,24,28)(H,32,33)/t13-,14+,16+,17+,18+/m0/s1
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UniProtKB/SwissProt

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GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.40E+5n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of human CathA-IRES-6His-tagged NEU1 expressed in HEK293T cells using 4MU-NANA as substrate preincubated for 15 mins followed by substrate...


J Med Chem 61: 1990-2008 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01574
BindingDB Entry DOI: 10.7270/Q2XS5XV6
More data for this
Ligand-Target Pair
Sialidase-4


(Homo sapiens (Human))
BDBM50270445
PNG
(CHEMBL4069646)
Show SMILES [H][C@]1(OC(=C[C@H](O)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@H](O)Cn1cc(nn1)-c1ccc(cc1)C(F)(F)F |r,c:3|
Show InChI InChI=1S/C20H21F3N4O7/c1-9(28)24-16-13(29)6-15(19(32)33)34-18(16)17(31)14(30)8-27-7-12(25-26-27)10-2-4-11(5-3-10)20(21,22)23/h2-7,13-14,16-18,29-31H,8H2,1H3,(H,24,28)(H,32,33)/t13-,14+,16+,17+,18+/m0/s1
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UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 5.00E+3n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal MBP-fused NEU4 expressed in Escherichia coli using 4MU-NANA as substrate preincubated for 15 mins followed by substrat...


J Med Chem 61: 1990-2008 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01574
BindingDB Entry DOI: 10.7270/Q2XS5XV6
More data for this
Ligand-Target Pair
Sialidase-2


(Homo sapiens (Human))
BDBM50270445
PNG
(CHEMBL4069646)
Show SMILES [H][C@]1(OC(=C[C@H](O)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@H](O)Cn1cc(nn1)-c1ccc(cc1)C(F)(F)F |r,c:3|
Show InChI InChI=1S/C20H21F3N4O7/c1-9(28)24-16-13(29)6-15(19(32)33)34-18(16)17(31)14(30)8-27-7-12(25-26-27)10-2-4-11(5-3-10)20(21,22)23/h2-7,13-14,16-18,29-31H,8H2,1H3,(H,24,28)(H,32,33)/t13-,14+,16+,17+,18+/m0/s1
PDB
MMDB

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B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 3.60E+5n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal MBP-fused NEU2 expressed in Escherichia coli using 4MU-NANA as substrate preincubated for 15 mins followed by substrat...


J Med Chem 61: 1990-2008 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01574
BindingDB Entry DOI: 10.7270/Q2XS5XV6
More data for this
Ligand-Target Pair
Sialidase-3


(Homo sapiens (Human))
BDBM50270445
PNG
(CHEMBL4069646)
Show SMILES [H][C@]1(OC(=C[C@H](O)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@H](O)Cn1cc(nn1)-c1ccc(cc1)C(F)(F)F |r,c:3|
Show InChI InChI=1S/C20H21F3N4O7/c1-9(28)24-16-13(29)6-15(19(32)33)34-18(16)17(31)14(30)8-27-7-12(25-26-27)10-2-4-11(5-3-10)20(21,22)23/h2-7,13-14,16-18,29-31H,8H2,1H3,(H,24,28)(H,32,33)/t13-,14+,16+,17+,18+/m0/s1
Reactome pathway
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UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 3.30E+3n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal MBP-fused NEU3 expressed in Escherichia coli using 4MU-NANA as substrate preincubated for 15 mins followed by substrat...


J Med Chem 61: 1990-2008 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01574
BindingDB Entry DOI: 10.7270/Q2XS5XV6
More data for this
Ligand-Target Pair