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PubMed code 24194520

Compile data set for download or QSAR
Found 5 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
trans-Sialidase (TS Y342H)


(Trypanosoma cruzi)
BDBM50048093
PNG
(CHEBI:610092 | CHEMBL503075 | Lactoside | Methyl B...)
Show SMILES CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
Show InChI InChI=1S/C13H24O11/c1-21-12-10(20)8(18)11(5(3-15)23-12)24-13-9(19)7(17)6(16)4(2-14)22-13/h4-20H,2-3H2,1H3/t4-,5-,6+,7+,8-,9-,10-,11-,12-,13+/m1/s1
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PC sid
PDB
UniChem

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Article
PubMed
n/an/an/a 5.20E+4n/an/an/an/a11



Universidade Federal do Rio de Janeiro



Assay Description
Solutions of TS, TSY342H, and TSD247A in 20 mM Tris-HCl were exchanged with deuterated PBS using four cycles of concentration with Amicon Ultra (50,0...


J Biol Chem 289: 423-36 (2014)


Article DOI: 10.1074/jbc.M112.399303
BindingDB Entry DOI: 10.7270/Q2VT1QZ8
More data for this
Ligand-Target Pair
trans-Sialidase (TS Y342H)


(Trypanosoma cruzi)
BDBM217358
PNG
(α2,3'-sialyllactose | 3-SL)
Show SMILES CC(=O)NC1C(O)CC(OC2C(O)C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C2O)(OC1[C@H](O)[C@H](O)CO)C(O)=O
Show InChI InChI=1S/C23H39NO19/c1-6(28)24-11-7(29)2-23(22(37)38,42-18(11)12(31)8(30)3-25)43-19-13(32)9(4-26)40-21(16(19)35)41-17-10(5-27)39-20(36)15(34)14(17)33/h7-21,25-27,29-36H,2-5H2,1H3,(H,24,28)(H,37,38)/t7?,8-,9?,10?,11?,12-,13?,14?,15?,16?,17?,18?,19?,20?,21?,23?/m1/s1
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PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 2.34E+5n/an/an/an/a11



Universidade Federal do Rio de Janeiro



Assay Description
Solutions of TS, TSY342H, and TSD247A in 20 mM Tris-HCl were exchanged with deuterated PBS using four cycles of concentration with Amicon Ultra (50,0...


J Biol Chem 289: 423-36 (2014)


Article DOI: 10.1074/jbc.M112.399303
BindingDB Entry DOI: 10.7270/Q2VT1QZ8
More data for this
Ligand-Target Pair
trans-Sialidase (TS D247A)


(Trypanosoma cruzi)
BDBM217358
PNG
(α2,3'-sialyllactose | 3-SL)
Show SMILES CC(=O)NC1C(O)CC(OC2C(O)C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C2O)(OC1[C@H](O)[C@H](O)CO)C(O)=O
Show InChI InChI=1S/C23H39NO19/c1-6(28)24-11-7(29)2-23(22(37)38,42-18(11)12(31)8(30)3-25)43-19-13(32)9(4-26)40-21(16(19)35)41-17-10(5-27)39-20(36)15(34)14(17)33/h7-21,25-27,29-36H,2-5H2,1H3,(H,24,28)(H,37,38)/t7?,8-,9?,10?,11?,12-,13?,14?,15?,16?,17?,18?,19?,20?,21?,23?/m1/s1
PDB

GoogleScholar
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PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 1.07E+5n/an/an/an/a11



Universidade Federal do Rio de Janeiro



Assay Description
Solutions of TS, TSY342H, and TSD247A in 20 mM Tris-HCl were exchanged with deuterated PBS using four cycles of concentration with Amicon Ultra (50,0...


J Biol Chem 289: 423-36 (2014)


Article DOI: 10.1074/jbc.M112.399303
BindingDB Entry DOI: 10.7270/Q2VT1QZ8
More data for this
Ligand-Target Pair
trans-Sialidase (TS)


(Trypanosoma cruzi)
BDBM217357
PNG
(NeuSGal | methyl-S-(5-acetamide-3,5-dideoxy-D-glyc...)
Show SMILES COC1OC(CO)C(O)C(SC2(CC(O)C(NC(C)=O)C(O2)[C@H](O)[C@H](O)CO)C([O-])=O)C1O
Show InChI InChI=1S/C18H31NO13S/c1-6(22)19-10-7(23)3-18(17(28)29,32-14(10)11(25)8(24)4-20)33-15-12(26)9(5-21)31-16(30-2)13(15)27/h7-16,20-21,23-27H,3-5H2,1-2H3,(H,19,22)(H,28,29)/p-1/t7?,8-,9?,10?,11-,12?,13?,14?,15?,16?,18?/m1/s1
PDB

GoogleScholar
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PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 4.56E+5n/an/an/an/a11



Universidade Federal do Rio de Janeiro



Assay Description
Solutions of TS, TSY342H, and TSD247A in 20 mM Tris-HCl were exchanged with deuterated PBS using four cycles of concentration with Amicon Ultra (50,0...


J Biol Chem 289: 423-36 (2014)


Article DOI: 10.1074/jbc.M112.399303
BindingDB Entry DOI: 10.7270/Q2VT1QZ8
More data for this
Ligand-Target Pair
trans-Sialidase (TS)


(Trypanosoma cruzi)
BDBM50048093
PNG
(CHEBI:610092 | CHEMBL503075 | Lactoside | Methyl B...)
Show SMILES CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
Show InChI InChI=1S/C13H24O11/c1-21-12-10(20)8(18)11(5(3-15)23-12)24-13-9(19)7(17)6(16)4(2-14)22-13/h4-20H,2-3H2,1H3/t4-,5-,6+,7+,8-,9-,10-,11-,12-,13+/m1/s1
PDB

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CHEMBL
DrugBank
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
n/an/an/a 1.50E+4n/an/an/an/a11



Universidade Federal do Rio de Janeiro



Assay Description
Solutions of TS, TSY342H, and TSD247A in 20 mM Tris-HCl were exchanged with deuterated PBS using four cycles of concentration with Amicon Ultra (50,0...


J Biol Chem 289: 423-36 (2014)


Article DOI: 10.1074/jbc.M112.399303
BindingDB Entry DOI: 10.7270/Q2VT1QZ8
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%