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PubMed code 24613627

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
Neuraminidase


(Influenza A virus)
BDBM5025
PNG
(Oseltamivir | ethyl (3R,4R,5S)-5-amino-4-acetamido...)
Show SMILES CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1
Show InChI InChI=1S/C16H28N2O4/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19/h9,12-15H,5-8,17H2,1-4H3,(H,18,19)/t13-,14+,15+/m0/s1
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Article
PubMed
n/an/a 800n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/RI/5+/1957(H2N2)) recombinant neuraminidase using MUNANA as substrate after 30 mins


Bioorg Med Chem 22: 2236-43 (2014)


Article DOI: 10.1016/j.bmc.2014.02.014
BindingDB Entry DOI: 10.7270/Q22F7PZ6
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)
BDBM50330326
PNG
((4S,5R,6R)-5-Acetylamino-4-guanidino-6-((1R,3R)-1,...)
Show SMILES CC(=O)N[C@@H]1[C@H](C=C(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O)N=C(N)N
Show InChI InChI=1S/C12H20N4O7/c1-4(18)15-8-5(16-12(13)14)2-7(11(21)22)23-10(8)9(20)6(19)3-17/h2,5-6,8-10,17,19-20H,3H2,1H3,(H,15,18)(H,21,22)(H4,13,14,16)/t5-,6+,8+,9+,10+/m0/s1
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Article
PubMed
n/an/a 1.40E+3n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/RI/5+/1957(H2N2)) recombinant neuraminidase using MUNANA as substrate after 30 mins


Bioorg Med Chem 22: 2236-43 (2014)


Article DOI: 10.1016/j.bmc.2014.02.014
BindingDB Entry DOI: 10.7270/Q22F7PZ6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Neuraminidase


(Influenza A virus)
BDBM50009296
PNG
(LANINAMIVIR | R-125489)
Show SMILES CO[C@H]([C@H](O)CO)[C@@H]1OC(=C[C@H](NC(N)=N)[C@H]1NC(C)=O)C(O)=O
Show InChI InChI=1S/C13H22N4O7/c1-5(19)16-9-6(17-13(14)15)3-8(12(21)22)24-11(9)10(23-2)7(20)4-18/h3,6-7,9-11,18,20H,4H2,1-2H3,(H,16,19)(H,21,22)(H4,14,15,17)/t6-,7+,9+,10+,11+/m0/s1
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PubMed
n/an/a 3.10E+3n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/RI/5+/1957(H2N2)) recombinant neuraminidase using MUNANA as substrate after 30 mins


Bioorg Med Chem 22: 2236-43 (2014)


Article DOI: 10.1016/j.bmc.2014.02.014
BindingDB Entry DOI: 10.7270/Q22F7PZ6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Neuraminidase


(Influenza A virus)
BDBM50009295
PNG
(CHEMBL500292)
Show SMILES O[C@@H]1O[C@H](COC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1
Show InChI InChI=1S/C34H28O22/c35-14-1-10(2-15(36)23(14)43)30(47)52-9-22-27(54-31(48)11-3-16(37)24(44)17(38)4-11)28(55-32(49)12-5-18(39)25(45)19(40)6-12)29(34(51)53-22)56-33(50)13-7-20(41)26(46)21(42)8-13/h1-8,22,27-29,34-46,51H,9H2/t22-,27-,28+,29-,34-/m1/s1
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PubMed
n/an/a 9.20E+3n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/RI/5+/1957(H2N2)) recombinant neuraminidase using MUNANA as substrate after 30 mins


Bioorg Med Chem 22: 2236-43 (2014)


Article DOI: 10.1016/j.bmc.2014.02.014
BindingDB Entry DOI: 10.7270/Q22F7PZ6
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)
BDBM50241052
PNG
(1,2,3,4,6-Pgg | 1,2,3,4,6-pentakis-O-(3,4,5-trihyd...)
Show SMILES Oc1cc(cc(O)c1O)C(=O)OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1
Show InChI InChI=1S/C41H32O26/c42-17-1-12(2-18(43)28(17)52)36(57)62-11-27-33(64-37(58)13-3-19(44)29(53)20(45)4-13)34(65-38(59)14-5-21(46)30(54)22(47)6-14)35(66-39(60)15-7-23(48)31(55)24(49)8-15)41(63-27)67-40(61)16-9-25(50)32(56)26(51)10-16/h1-10,27,33-35,41-56H,11H2/t27-,33-,34+,35-,41+/m1/s1
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PubMed
n/an/a 1.19E+4n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/RI/5+/1957(H2N2)) recombinant neuraminidase using MUNANA as substrate after 30 mins


Bioorg Med Chem 22: 2236-43 (2014)


Article DOI: 10.1016/j.bmc.2014.02.014
BindingDB Entry DOI: 10.7270/Q22F7PZ6
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%