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Compile Data Set for Download or QSAR

Found 6 hits with Last Name = 'owens' and Initial = 'ij'   
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 (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM50165355
PNG
((2R,4S)-3-(acetylamino)-4-{[(E)-amino(imino)methyl...)
Show SMILES [#6]-[#6](=O)-[#7]-[#6]-1-[#6@H](-[#6]=[#6](-[#8]-[#6@H]-1-[#6@H](-[#8])-[#6](-[#8])-[#6]-[#8])-[#6](-[#8])=O)\[#7]=[#6](\[#7])-[#7] |c:6|
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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n/an/a 0.770n/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Inhibitory concentration against neuraminidase of influenza A/Mem/Bel/71 (H3N1) virus starin; (n=5)


J Med Chem 48: 2964-71 (2005)


Article DOI: 10.1021/jm040891b
BindingDB Entry DOI: 10.7270/Q2CJ8D10
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM50165355
PNG
((2R,4S)-3-(acetylamino)-4-{[(E)-amino(imino)methyl...)
Show SMILES [#6]-[#6](=O)-[#7]-[#6]-1-[#6@H](-[#6]=[#6](-[#8]-[#6@H]-1-[#6@H](-[#8])-[#6](-[#8])-[#6]-[#8])-[#6](-[#8])=O)\[#7]=[#6](\[#7])-[#7] |c:6|
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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n/an/a 2.48n/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Inhibitory concentration against neuraminidase of influenza A/PR/8/34 (H1N1) virus starin; (n=5)


J Med Chem 48: 2964-71 (2005)


Article DOI: 10.1021/jm040891b
BindingDB Entry DOI: 10.7270/Q2CJ8D10
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM50165355
PNG
((2R,4S)-3-(acetylamino)-4-{[(E)-amino(imino)methyl...)
Show SMILES [#6]-[#6](=O)-[#7]-[#6]-1-[#6@H](-[#6]=[#6](-[#8]-[#6@H]-1-[#6@H](-[#8])-[#6](-[#8])-[#6]-[#8])-[#6](-[#8])=O)\[#7]=[#6](\[#7])-[#7] |c:6|
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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n/an/a 3.25n/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Inhibitory concentration against neuraminidase of influenza A/Chicken/Vietnam/8/2004(H5N1) virus starin; (n=5)


J Med Chem 48: 2964-71 (2005)


Article DOI: 10.1021/jm040891b
BindingDB Entry DOI: 10.7270/Q2CJ8D10
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM50165356
PNG
((2R,4S)-4-carbamimidamido-2-[(1R)-1-({[12-({[(1R)-...)
Show SMILES [#6]-[#6](=O)-[#7]-[#6]-1-[#6@@H](-[#8]-[#6](=[#6]-[#6@@H]-1\[#7]=[#6](\[#7])-[#7])-[#6](-[#8])=O)-[#6@H](-[#8]-[#6](=O)-[#7]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#7]-[#6](=O)-[#8]-[#6@H](-[#6](-[#8])-[#6]-[#8])-[#6@@H]-1-[#8]-[#6](=[#6]-[#6@H](\[#7]=[#6](\[#7])-[#7])-[#6]-1-[#7]-[#6](-[#6])=O)-[#6](-[#8])=O)-[#6](-[#8])-[#6]-[#8] |c:7,46|
Show InChI InChI=1S/C38H64N10O16/c1-19(51)45-27-21(47-35(39)40)15-25(33(55)56)61-31(27)29(23(53)17-49)63-37(59)43-13-11-9-7-5-3-4-6-8-10-12-14-44-38(60)64-30(24(54)18-50)32-28(46-20(2)52)22(48-36(41)42)16-26(62-32)34(57)58/h15-16,21-24,27-32,49-50,53-54H,3-14,17-18H2,1-2H3,(H,43,59)(H,44,60)(H,45,51)(H,46,52)(H,55,56)(H,57,58)(H4,39,40,47)(H4,41,42,48)/t21-,22-,23?,24?,27?,28?,29+,30+,31+,32+/m0/s1
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n/an/a 7.86n/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Inhibitory concentration against neuraminidase of influenza A/Mem/Bel/71 (H3N1) virus starin; (n=5)


J Med Chem 48: 2964-71 (2005)


Article DOI: 10.1021/jm040891b
BindingDB Entry DOI: 10.7270/Q2CJ8D10
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM50165356
PNG
((2R,4S)-4-carbamimidamido-2-[(1R)-1-({[12-({[(1R)-...)
Show SMILES [#6]-[#6](=O)-[#7]-[#6]-1-[#6@@H](-[#8]-[#6](=[#6]-[#6@@H]-1\[#7]=[#6](\[#7])-[#7])-[#6](-[#8])=O)-[#6@H](-[#8]-[#6](=O)-[#7]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#7]-[#6](=O)-[#8]-[#6@H](-[#6](-[#8])-[#6]-[#8])-[#6@@H]-1-[#8]-[#6](=[#6]-[#6@H](\[#7]=[#6](\[#7])-[#7])-[#6]-1-[#7]-[#6](-[#6])=O)-[#6](-[#8])=O)-[#6](-[#8])-[#6]-[#8] |c:7,46|
Show InChI InChI=1S/C38H64N10O16/c1-19(51)45-27-21(47-35(39)40)15-25(33(55)56)61-31(27)29(23(53)17-49)63-37(59)43-13-11-9-7-5-3-4-6-8-10-12-14-44-38(60)64-30(24(54)18-50)32-28(46-20(2)52)22(48-36(41)42)16-26(62-32)34(57)58/h15-16,21-24,27-32,49-50,53-54H,3-14,17-18H2,1-2H3,(H,43,59)(H,44,60)(H,45,51)(H,46,52)(H,55,56)(H,57,58)(H4,39,40,47)(H4,41,42,48)/t21-,22-,23?,24?,27?,28?,29+,30+,31+,32+/m0/s1
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n/an/a 21.7n/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Inhibitory concentration against neuraminidase of influenza A/PR/8/34 (H1N1) virus starin; (n=5)


J Med Chem 48: 2964-71 (2005)


Article DOI: 10.1021/jm040891b
BindingDB Entry DOI: 10.7270/Q2CJ8D10
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM50165356
PNG
((2R,4S)-4-carbamimidamido-2-[(1R)-1-({[12-({[(1R)-...)
Show SMILES [#6]-[#6](=O)-[#7]-[#6]-1-[#6@@H](-[#8]-[#6](=[#6]-[#6@@H]-1\[#7]=[#6](\[#7])-[#7])-[#6](-[#8])=O)-[#6@H](-[#8]-[#6](=O)-[#7]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#7]-[#6](=O)-[#8]-[#6@H](-[#6](-[#8])-[#6]-[#8])-[#6@@H]-1-[#8]-[#6](=[#6]-[#6@H](\[#7]=[#6](\[#7])-[#7])-[#6]-1-[#7]-[#6](-[#6])=O)-[#6](-[#8])=O)-[#6](-[#8])-[#6]-[#8] |c:7,46|
Show InChI InChI=1S/C38H64N10O16/c1-19(51)45-27-21(47-35(39)40)15-25(33(55)56)61-31(27)29(23(53)17-49)63-37(59)43-13-11-9-7-5-3-4-6-8-10-12-14-44-38(60)64-30(24(54)18-50)32-28(46-20(2)52)22(48-36(41)42)16-26(62-32)34(57)58/h15-16,21-24,27-32,49-50,53-54H,3-14,17-18H2,1-2H3,(H,43,59)(H,44,60)(H,45,51)(H,46,52)(H,55,56)(H,57,58)(H4,39,40,47)(H4,41,42,48)/t21-,22-,23?,24?,27?,28?,29+,30+,31+,32+/m0/s1
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n/an/a 61n/an/an/an/an/an/a



GlaxoSmithKline Medicines Research Centre

Curated by ChEMBL


Assay Description
Inhibitory concentration against neuraminidase of influenza A/Chicken/Vietnam/8/2004(H5N1) virus starin; (n=5)


J Med Chem 48: 2964-71 (2005)


Article DOI: 10.1021/jm040891b
BindingDB Entry DOI: 10.7270/Q2CJ8D10
More data for this
Ligand-Target Pair