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Compile Data Set for Download or QSAR

Found 50 hits from Chinese Academy of Medical Sciences   
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
Cyclooxygenase-2 (COX-2)


(Mus musculus (Mouse))
BDBM50293280
PNG
(3-(4-(hydroxymethyl)phenyl)-4-(4-(methylsulfonyl)p...)
Show SMILES CCCN1CC(=C(C1=O)c1ccc(CO)cc1)c1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C21H23NO4S/c1-3-12-22-13-19(16-8-10-18(11-9-16)27(2,25)26)20(21(22)24)17-6-4-15(14-23)5-7-17/h4-11,23H,3,12-14H2,1-2H3
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n/an/a 0.140n/an/an/an/an/an/a



Chinese Academy of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of COX2 in mouse peritoneal macrophages


Bioorg Med Chem Lett 19: 2270-2 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.090
BindingDB Entry DOI: 10.7270/Q2CF9PZR
More data for this
Ligand-Target Pair
Cyclooxygenase-2 (COX-2)


(Mus musculus (Mouse))
BDBM50293282
PNG
(CHEMBL504535 | Imrecoxib)
Show SMILES CCCN1CC(=C(C1=O)c1ccc(C)cc1)c1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C21H23NO3S/c1-4-13-22-14-19(16-9-11-18(12-10-16)26(3,24)25)20(21(22)23)17-7-5-15(2)6-8-17/h5-12H,4,13-14H2,1-3H3
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n/an/a 0.180n/an/an/an/an/an/a



Chinese Academy of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of COX2 in mouse peritoneal macrophages


Bioorg Med Chem Lett 19: 2270-2 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.090
BindingDB Entry DOI: 10.7270/Q2CF9PZR
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Mus musculus)
BDBM50293280
PNG
(3-(4-(hydroxymethyl)phenyl)-4-(4-(methylsulfonyl)p...)
Show SMILES CCCN1CC(=C(C1=O)c1ccc(CO)cc1)c1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C21H23NO4S/c1-3-12-22-13-19(16-8-10-18(11-9-16)27(2,25)26)20(21(22)24)17-6-4-15(14-23)5-7-17/h4-11,23H,3,12-14H2,1-2H3
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n/an/a 0.870n/an/an/an/an/an/a



Chinese Academy of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of COX1 in mouse peritoneal macrophages


Bioorg Med Chem Lett 19: 2270-2 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.090
BindingDB Entry DOI: 10.7270/Q2CF9PZR
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Mus musculus)
BDBM50293282
PNG
(CHEMBL504535 | Imrecoxib)
Show SMILES CCCN1CC(=C(C1=O)c1ccc(C)cc1)c1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C21H23NO3S/c1-4-13-22-14-19(16-9-11-18(12-10-16)26(3,24)25)20(21(22)23)17-7-5-15(2)6-8-17/h5-12H,4,13-14H2,1-3H3
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n/an/a 1.20n/an/an/an/an/an/a



Chinese Academy of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of COX1 in mouse peritoneal macrophages


Bioorg Med Chem Lett 19: 2270-2 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.090
BindingDB Entry DOI: 10.7270/Q2CF9PZR
More data for this
Ligand-Target Pair
Cyclooxygenase-1 (COX-1)


(Homo sapiens (Human))
BDBM50293281
PNG
(4-(4-(4-(methylsulfonyl)phenyl)-2-oxo-1-propyl-2,5...)
Show SMILES CCCN1CC(=C(C1=O)c1ccc(cc1)C(O)=O)c1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C21H21NO5S/c1-3-12-22-13-18(14-8-10-17(11-9-14)28(2,26)27)19(20(22)23)15-4-6-16(7-5-15)21(24)25/h4-11H,3,12-13H2,1-2H3,(H,24,25)
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n/an/a 2.80n/an/an/an/an/an/a



Chinese Academy of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of calcimycin-induced COX1 activity


Bioorg Med Chem Lett 19: 2270-2 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.090
BindingDB Entry DOI: 10.7270/Q2CF9PZR
More data for this
Ligand-Target Pair
Cyclooxygenase-2 (COX-2)


(Mus musculus (Mouse))
BDBM50293281
PNG
(4-(4-(4-(methylsulfonyl)phenyl)-2-oxo-1-propyl-2,5...)
Show SMILES CCCN1CC(=C(C1=O)c1ccc(cc1)C(O)=O)c1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C21H21NO5S/c1-3-12-22-13-18(14-8-10-17(11-9-14)28(2,26)27)19(20(22)23)15-4-6-16(7-5-15)21(24)25/h4-11H,3,12-13H2,1-2H3,(H,24,25)
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n/an/a 4.10n/an/an/an/an/an/a



Chinese Academy of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of COX2 in mouse peritoneal macrophages


Bioorg Med Chem Lett 19: 2270-2 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.090
BindingDB Entry DOI: 10.7270/Q2CF9PZR
More data for this
Ligand-Target Pair
Cyclooxygenase


(Homo sapiens (human))
BDBM50293280
PNG
(3-(4-(hydroxymethyl)phenyl)-4-(4-(methylsulfonyl)p...)
Show SMILES CCCN1CC(=C(C1=O)c1ccc(CO)cc1)c1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C21H23NO4S/c1-3-12-22-13-19(16-8-10-18(11-9-16)27(2,25)26)20(21(22)24)17-6-4-15(14-23)5-7-17/h4-11,23H,3,12-14H2,1-2H3
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n/an/a 8.70n/an/an/an/an/an/a



Chinese Academy of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of LPS-induced COX2 activity


Bioorg Med Chem Lett 19: 2270-2 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.090
BindingDB Entry DOI: 10.7270/Q2CF9PZR
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase (cyclooxygenase)


(Mus musculus)
BDBM50293281
PNG
(4-(4-(4-(methylsulfonyl)phenyl)-2-oxo-1-propyl-2,5...)
Show SMILES CCCN1CC(=C(C1=O)c1ccc(cc1)C(O)=O)c1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C21H21NO5S/c1-3-12-22-13-18(14-8-10-17(11-9-14)28(2,26)27)19(20(22)23)15-4-6-16(7-5-15)21(24)25/h4-11H,3,12-13H2,1-2H3,(H,24,25)
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n/an/a 28n/an/an/an/an/an/a



Chinese Academy of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of COX1 in mouse peritoneal macrophages


Bioorg Med Chem Lett 19: 2270-2 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.090
BindingDB Entry DOI: 10.7270/Q2CF9PZR
More data for this
Ligand-Target Pair
Lipoxygenase


(Homo sapiens)
BDBM86087
PNG
(Buddlejoside B, 2)
Show SMILES OCC1OC(O[C@@H]2OC=C[C@H]3[C@H](O)C=C(COC(=O)c4ccc(O)c(O)c4)[C@@H]23)C(O)C(O)C1O
Show InChI InChI=1S/C22H26O12/c23-7-15-17(27)18(28)19(29)22(33-15)34-21-16-10(6-13(25)11(16)3-4-31-21)8-32-20(30)9-1-2-12(24)14(26)5-9/h1-6,11,13,15-19,21-29H,7-8H2/t11-,13+,15?,16+,17?,18?,19?,21-,22?/m0/s1
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n/an/a 3.97E+4n/an/an/an/a8.025



Chinese Academy of Medical Sciences



Assay Description
Lipoxygenase inhibiting activity was measured by slightly modifying the spectrometric method. Lipoxygenase type I-B and linoleic acid were purchased...


J Enzyme Inhib Med Chem 23: 140-3 (2008)


Article DOI: 10.1080/14756360701342532
BindingDB Entry DOI: 10.7270/Q2JH3JRC
More data for this
Ligand-Target Pair
Lipoxygenase


(Homo sapiens)
BDBM86092
PNG
(Buddlejoside A5, 7)
Show SMILES COc1ccc(\C=C\C(=O)OC2C(O)C(C)OC(O[C@@H]3[C@@H]4O[C@]4(CO)C4C3C=CO[C@H]4OC3OC(CO)C(O)C(O)C3O)C2OC(C)=O)cc1
Show InChI InChI=1S/C33H42O17/c1-14-22(38)27(47-20(37)9-6-16-4-7-17(42-3)8-5-16)28(45-15(2)36)32(44-14)48-26-18-10-11-43-30(21(18)33(13-35)29(26)50-33)49-31-25(41)24(40)23(39)19(12-34)46-31/h4-11,14,18-19,21-32,34-35,38-41H,12-13H2,1-3H3/b9-6+/t14?,18?,19?,21?,22?,23?,24?,25?,26-,27?,28?,29-,30-,31?,32?,33+/m0/s1
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n/an/a 4.04E+4n/an/an/an/a8.025



Chinese Academy of Medical Sciences



Assay Description
Lipoxygenase inhibiting activity was measured by slightly modifying the spectrometric method. Lipoxygenase type I-B and linoleic acid were purchased...


J Enzyme Inhib Med Chem 23: 140-3 (2008)


Article DOI: 10.1080/14756360701342532
BindingDB Entry DOI: 10.7270/Q2JH3JRC
More data for this
Ligand-Target Pair
Neuraminidase A


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM50354168
PNG
(CHEMBL1836301)
Show SMILES OCC1CCN(Cc2c(O)cc(O)c3c2oc(cc3=O)-c2ccc(O)cc2)CC1
Show InChI InChI=1S/C22H23NO6/c24-12-13-5-7-23(8-6-13)11-16-17(26)9-18(27)21-19(28)10-20(29-22(16)21)14-1-3-15(25)4-2-14/h1-4,9-10,13,24-27H,5-8,11-12H2
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n/an/a 4.09E+4n/an/an/an/an/an/a



Chinese Academy of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of influenza A virus A/PR/8/34(H1N1) neuraminidase assessed as fluorescent product using MUNANA as substrate after 60 mins by fluorescence...


Bioorg Med Chem Lett 21: 5964-70 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.071
BindingDB Entry DOI: 10.7270/Q2057G9T
More data for this
Ligand-Target Pair
Lipoxygenase


(Homo sapiens)
BDBM86091
PNG
(Buddlejoside A2, 6)
Show SMILES COc1ccc(\C=C\C(=O)OC2C(C)OC(O[C@@H]3C=C(CO)C4C3C=CO[C@H]4OC3OC(CO)C(O)C(O)C3O)C(OC(C)=O)C2O)cc1
Show InChI InChI=1S/C33H42O16/c1-15-29(48-23(37)9-6-17-4-7-19(42-3)8-5-17)28(41)30(45-16(2)36)33(44-15)46-21-12-18(13-34)24-20(21)10-11-43-31(24)49-32-27(40)26(39)25(38)22(14-35)47-32/h4-12,15,20-22,24-35,38-41H,13-14H2,1-3H3/b9-6+/t15?,20?,21-,22?,24?,25?,26?,27?,28?,29?,30?,31+,32?,33?/m1/s1
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n/an/a 4.19E+4n/an/an/an/a8.025



Chinese Academy of Medical Sciences



Assay Description
Lipoxygenase inhibiting activity was measured by slightly modifying the spectrometric method. Lipoxygenase type I-B and linoleic acid were purchased...


J Enzyme Inhib Med Chem 23: 140-3 (2008)


Article DOI: 10.1080/14756360701342532
BindingDB Entry DOI: 10.7270/Q2JH3JRC
More data for this
Ligand-Target Pair
Neuraminidase A


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM50354159
PNG
(CHEMBL1836292)
Show SMILES C[C@H]1COC[C@@H](C)N1Cc1c(O)cc(O)c2c1oc(cc2=O)-c1ccc(O)c(O)c1
Show InChI InChI=1S/C22H23NO7/c1-11-9-29-10-12(2)23(11)8-14-16(25)6-18(27)21-19(28)7-20(30-22(14)21)13-3-4-15(24)17(26)5-13/h3-7,11-12,24-27H,8-10H2,1-2H3/t11-,12+
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n/an/a 4.35E+4n/an/an/an/an/an/a



Chinese Academy of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of influenza A virus A/PR/8/34(H1N1) neuraminidase assessed as fluorescent product using MUNANA as substrate after 60 mins by fluorescence...


Bioorg Med Chem Lett 21: 5964-70 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.071
BindingDB Entry DOI: 10.7270/Q2057G9T
More data for this
Ligand-Target Pair
Lipoxygenase


(Homo sapiens)
BDBM86086
PNG
(Buddlejoside A, 1)
Show SMILES OCC1OC(O[C@@H]2OC=C[C@H]3[C@H](O)C=C(COC(=O)c4ccc(O)cc4)[C@@H]23)C(O)C(O)C1O
Show InChI InChI=1S/C22H26O11/c23-8-15-17(26)18(27)19(28)22(32-15)33-21-16-11(7-14(25)13(16)5-6-30-21)9-31-20(29)10-1-3-12(24)4-2-10/h1-7,13-19,21-28H,8-9H2/t13-,14+,15?,16+,17?,18?,19?,21-,22?/m0/s1
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n/an/a 4.43E+4n/an/an/an/a8.025



Chinese Academy of Medical Sciences



Assay Description
Lipoxygenase inhibiting activity was measured by slightly modifying the spectrometric method. Lipoxygenase type I-B and linoleic acid were purchased...


J Enzyme Inhib Med Chem 23: 140-3 (2008)


Article DOI: 10.1080/14756360701342532
BindingDB Entry DOI: 10.7270/Q2JH3JRC
More data for this
Ligand-Target Pair
Neuraminidase A


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM50354169
PNG
(CHEMBL1836302)
Show SMILES Oc1ccc(cc1)-c1cc(=O)c2c(O)cc(O)c(CN3CCCC3)c2o1
Show InChI InChI=1S/C20H19NO5/c22-13-5-3-12(4-6-13)18-10-17(25)19-16(24)9-15(23)14(20(19)26-18)11-21-7-1-2-8-21/h3-6,9-10,22-24H,1-2,7-8,11H2
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n/an/a 4.45E+4n/an/an/an/an/an/a



Chinese Academy of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of influenza A virus A/PR/8/34(H1N1) neuraminidase assessed as fluorescent product using MUNANA as substrate after 60 mins by fluorescence...


Bioorg Med Chem Lett 21: 5964-70 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.071
BindingDB Entry DOI: 10.7270/Q2057G9T
More data for this
Ligand-Target Pair
Neuraminidase A


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM50354167
PNG
(CHEMBL1836300)
Show SMILES OC1CCCN(Cc2c(O)cc(O)c3c2oc(cc3=O)-c2ccc(O)cc2)C1
Show InChI InChI=1S/C21H21NO6/c23-13-5-3-12(4-6-13)19-9-18(27)20-17(26)8-16(25)15(21(20)28-19)11-22-7-1-2-14(24)10-22/h3-6,8-9,14,23-26H,1-2,7,10-11H2
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n/an/a 4.54E+4n/an/an/an/an/an/a



Chinese Academy of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of influenza A virus A/PR/8/34(H1N1) neuraminidase assessed as fluorescent product using MUNANA as substrate after 60 mins by fluorescence...


Bioorg Med Chem Lett 21: 5964-70 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.071
BindingDB Entry DOI: 10.7270/Q2057G9T
More data for this
Ligand-Target Pair
Neuraminidase A


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM50354166
PNG
(CHEMBL1836299)
Show SMILES Oc1ccc(cc1)-c1cc(=O)c2c(O)cc(O)c(CN3CCC(Cc4ccccc4)CC3)c2o1
Show InChI InChI=1S/C28H27NO5/c30-21-8-6-20(7-9-21)26-16-25(33)27-24(32)15-23(31)22(28(27)34-26)17-29-12-10-19(11-13-29)14-18-4-2-1-3-5-18/h1-9,15-16,19,30-32H,10-14,17H2
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n/an/a 4.61E+4n/an/an/an/an/an/a



Chinese Academy of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of influenza A virus A/PR/8/34(H1N1) neuraminidase assessed as fluorescent product using MUNANA as substrate after 60 mins by fluorescence...


Bioorg Med Chem Lett 21: 5964-70 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.071
BindingDB Entry DOI: 10.7270/Q2057G9T
More data for this
Ligand-Target Pair
Lipoxygenase


(Homo sapiens)
BDBM86090
PNG
(Beta-gardiol, 5)
Show SMILES COC(=O)[C@@H]1C2C=C[C@@]3(O)CO[C@@H](O[C@@H]1O)C23
Show InChI InChI=1S/C11H14O6/c1-15-8(12)6-5-2-3-11(14)4-16-10(7(5)11)17-9(6)13/h2-3,5-7,9-10,13-14H,4H2,1H3/t5?,6-,7?,9-,10-,11+/m0/s1
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n/an/a 4.73E+4n/an/an/an/a8.025



Chinese Academy of Medical Sciences



Assay Description
Lipoxygenase inhibiting activity was measured by slightly modifying the spectrometric method. Lipoxygenase type I-B and linoleic acid were purchased...


J Enzyme Inhib Med Chem 23: 140-3 (2008)


Article DOI: 10.1080/14756360701342532
BindingDB Entry DOI: 10.7270/Q2JH3JRC
More data for this
Ligand-Target Pair
Neuraminidase A


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM50354164
PNG
(CHEMBL1836297)
Show SMILES Oc1ccc(cc1)-c1cc(=O)c2c(O)cc(O)c(CN3CCN(Cc4ccccc4)CC3)c2o1
Show InChI InChI=1S/C27H26N2O5/c30-20-8-6-19(7-9-20)25-15-24(33)26-23(32)14-22(31)21(27(26)34-25)17-29-12-10-28(11-13-29)16-18-4-2-1-3-5-18/h1-9,14-15,30-32H,10-13,16-17H2
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n/an/a 4.85E+4n/an/an/an/an/an/a



Chinese Academy of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of influenza A virus A/PR/8/34(H1N1) neuraminidase assessed as fluorescent product using MUNANA as substrate after 60 mins by fluorescence...


Bioorg Med Chem Lett 21: 5964-70 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.071
BindingDB Entry DOI: 10.7270/Q2057G9T
More data for this
Ligand-Target Pair
Lipoxygenase


(Homo sapiens)
BDBM86089
PNG
(Genipin, 4)
Show SMILES COC(=O)C1=CO[C@@H](O)C2C(CO)C=CC12
Show InChI InChI=1S/C11H14O5/c1-15-10(13)8-5-16-11(14)9-6(4-12)2-3-7(8)9/h2-3,5-7,9,11-12,14H,4H2,1H3/t6?,7?,9?,11-/m1/s1
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n/an/a 4.96E+4n/an/an/an/a8.025



Chinese Academy of Medical Sciences



Assay Description
Lipoxygenase inhibiting activity was measured by slightly modifying the spectrometric method. Lipoxygenase type I-B and linoleic acid were purchased...


J Enzyme Inhib Med Chem 23: 140-3 (2008)


Article DOI: 10.1080/14756360701342532
BindingDB Entry DOI: 10.7270/Q2JH3JRC
More data for this
Ligand-Target Pair
Neuraminidase A


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM50354172
PNG
(CHEMBL1836304)
Show SMILES OC[C@@H]1CCCN1Cc1c(O)cc(O)c2c1oc(cc2=O)-c1ccc(O)cc1
Show InChI InChI=1S/C21H21NO6/c23-11-13-2-1-7-22(13)10-15-16(25)8-17(26)20-18(27)9-19(28-21(15)20)12-3-5-14(24)6-4-12/h3-6,8-9,13,23-26H,1-2,7,10-11H2/t13-/m0/s1
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n/an/a 4.97E+4n/an/an/an/an/an/a



Chinese Academy of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of influenza A virus A/PR/8/34(H1N1) neuraminidase assessed as fluorescent product using MUNANA as substrate after 60 mins by fluorescence...


Bioorg Med Chem Lett 21: 5964-70 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.071
BindingDB Entry DOI: 10.7270/Q2057G9T
More data for this
Ligand-Target Pair
Neuraminidase A


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM50354162
PNG
(CHEMBL1836295)
Show SMILES Oc1ccc(cc1)-c1cc(=O)c2c(O)cc(O)c(CN3CCOCC3)c2o1
Show InChI InChI=1S/C20H19NO6/c22-13-3-1-12(2-4-13)18-10-17(25)19-16(24)9-15(23)14(20(19)27-18)11-21-5-7-26-8-6-21/h1-4,9-10,22-24H,5-8,11H2
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n/an/a 5.05E+4n/an/an/an/an/an/a



Chinese Academy of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of influenza A virus A/PR/8/34(H1N1) neuraminidase assessed as fluorescent product using MUNANA as substrate after 60 mins by fluorescence...


Bioorg Med Chem Lett 21: 5964-70 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.071
BindingDB Entry DOI: 10.7270/Q2057G9T
More data for this
Ligand-Target Pair
Neuraminidase A


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM50354163
PNG
(CHEMBL1836296)
Show SMILES CC1CCCN(Cc2c(O)cc(O)c3c2oc(cc3=O)-c2ccc(O)cc2)C1
Show InChI InChI=1S/C22H23NO5/c1-13-3-2-8-23(11-13)12-16-17(25)9-18(26)21-19(27)10-20(28-22(16)21)14-4-6-15(24)7-5-14/h4-7,9-10,13,24-26H,2-3,8,11-12H2,1H3
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n/an/a 5.25E+4n/an/an/an/an/an/a



Chinese Academy of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of influenza A virus A/PR/8/34(H1N1) neuraminidase assessed as fluorescent product using MUNANA as substrate after 60 mins by fluorescence...


Bioorg Med Chem Lett 21: 5964-70 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.071
BindingDB Entry DOI: 10.7270/Q2057G9T
More data for this
Ligand-Target Pair
Lipoxygenase


(Homo sapiens)
BDBM86088
PNG
(Buddlejoside C, 3)
Show SMILES CC(C)CC(=O)OCC1=C[C@@H](O)[C@@H]2C=CC[C@H](OC3OC(CO)C(O)C(O)C3O)[C@H]12
Show InChI InChI=1S/C21H32O9/c1-10(2)6-16(24)28-9-11-7-13(23)12-4-3-5-14(17(11)12)29-21-20(27)19(26)18(25)15(8-22)30-21/h3-4,7,10,12-15,17-23,25-27H,5-6,8-9H2,1-2H3/t12-,13+,14-,15?,17+,18?,19?,20?,21?/m0/s1
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n/an/a 5.25E+4n/an/an/an/a8.025



Chinese Academy of Medical Sciences



Assay Description
Lipoxygenase inhibiting activity was measured by slightly modifying the spectrometric method. Lipoxygenase type I-B and linoleic acid were purchased...


J Enzyme Inhib Med Chem 23: 140-3 (2008)


Article DOI: 10.1080/14756360701342532
BindingDB Entry DOI: 10.7270/Q2JH3JRC
More data for this
Ligand-Target Pair
Neuraminidase A


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM50354158
PNG
(CHEMBL1836291)
Show SMILES CN1CCN(Cc2c(O)cc(O)c3c2oc(cc3=O)-c2ccc(O)c(O)c2)CC1
Show InChI InChI=1S/C21H22N2O6/c1-22-4-6-23(7-5-22)11-13-15(25)9-17(27)20-18(28)10-19(29-21(13)20)12-2-3-14(24)16(26)8-12/h2-3,8-10,24-27H,4-7,11H2,1H3
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n/an/a 5.38E+4n/an/an/an/an/an/a



Chinese Academy of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of influenza A virus A/PR/8/34(H1N1) neuraminidase assessed as fluorescent product using MUNANA as substrate after 60 mins by fluorescence...


Bioorg Med Chem Lett 21: 5964-70 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.071
BindingDB Entry DOI: 10.7270/Q2057G9T
More data for this
Ligand-Target Pair
Neuraminidase A


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM50354154
PNG
(CHEMBL1836287)
Show SMILES Oc1ccc(cc1O)-c1cc(=O)c2c(O)cc(O)c(CN3CCCCC3)c2o1
Show InChI InChI=1S/C21H21NO6/c23-14-5-4-12(8-16(14)25)19-10-18(27)20-17(26)9-15(24)13(21(20)28-19)11-22-6-2-1-3-7-22/h4-5,8-10,23-26H,1-3,6-7,11H2
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n/an/a 6.29E+4n/an/an/an/an/an/a



Chinese Academy of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of influenza A virus A/PR/8/34(H1N1) neuraminidase assessed as fluorescent product using MUNANA as substrate after 60 mins by fluorescence...


Bioorg Med Chem Lett 21: 5964-70 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.071
BindingDB Entry DOI: 10.7270/Q2057G9T
More data for this
Ligand-Target Pair
Neuraminidase A


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM50354155
PNG
(CHEMBL1836288)
Show SMILES OC1CCCN(Cc2c(O)cc(O)c3c2oc(cc3=O)-c2ccc(O)c(O)c2)C1
Show InChI InChI=1S/C21H21NO7/c23-12-2-1-5-22(9-12)10-13-15(25)7-17(27)20-18(28)8-19(29-21(13)20)11-3-4-14(24)16(26)6-11/h3-4,6-8,12,23-27H,1-2,5,9-10H2
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n/an/a 6.36E+4n/an/an/an/an/an/a



Chinese Academy of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of influenza A virus A/PR/8/34(H1N1) neuraminidase assessed as fluorescent product using MUNANA as substrate after 60 mins by fluorescence...


Bioorg Med Chem Lett 21: 5964-70 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.071
BindingDB Entry DOI: 10.7270/Q2057G9T
More data for this
Ligand-Target Pair
Neuraminidase A


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM50354165
PNG
(CHEMBL1836298)
Show SMILES O[C@H]1COC[C@@H](O)N1Cc1c(O)cc(O)c2c1oc(cc2=O)-c1ccc(O)cc1
Show InChI InChI=1S/C20H19NO8/c22-11-3-1-10(2-4-11)16-6-15(25)19-14(24)5-13(23)12(20(19)29-16)7-21-17(26)8-28-9-18(21)27/h1-6,17-18,22-24,26-27H,7-9H2/t17-,18+
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n/an/a 6.40E+4n/an/an/an/an/an/a



Chinese Academy of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of influenza A virus A/PR/8/34(H1N1) neuraminidase assessed as fluorescent product using MUNANA as substrate after 60 mins by fluorescence...


Bioorg Med Chem Lett 21: 5964-70 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.071
BindingDB Entry DOI: 10.7270/Q2057G9T
More data for this
Ligand-Target Pair
Neuraminidase A


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM50354156
PNG
(CHEMBL1836289)
Show SMILES OCC1CCN(Cc2c(O)cc(O)c3c2oc(cc3=O)-c2ccc(O)c(O)c2)CC1
Show InChI InChI=1S/C22H23NO7/c24-11-12-3-5-23(6-4-12)10-14-16(26)8-18(28)21-19(29)9-20(30-22(14)21)13-1-2-15(25)17(27)7-13/h1-2,7-9,12,24-28H,3-6,10-11H2
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n/an/a 6.42E+4n/an/an/an/an/an/a



Chinese Academy of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of influenza A virus A/PR/8/34(H1N1) neuraminidase assessed as fluorescent product using MUNANA as substrate after 60 mins by fluorescence...


Bioorg Med Chem Lett 21: 5964-70 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.071
BindingDB Entry DOI: 10.7270/Q2057G9T
More data for this
Ligand-Target Pair
Neuraminidase A


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM50354146
PNG
(CHEMBL1836279)
Show SMILES OC1CCCN(Cc2c(O)c(O)c(O)c3c2oc(cc3=O)-c2ccccc2)C1
Show InChI InChI=1S/C21H21NO6/c23-13-7-4-8-22(10-13)11-14-18(25)20(27)19(26)17-15(24)9-16(28-21(14)17)12-5-2-1-3-6-12/h1-3,5-6,9,13,23,25-27H,4,7-8,10-11H2
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n/an/a 6.82E+4n/an/an/an/an/an/a



Chinese Academy of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of influenza A virus A/PR/8/34(H1N1) neuraminidase assessed as fluorescent product using MUNANA as substrate after 60 mins by fluorescence...


Bioorg Med Chem Lett 21: 5964-70 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.071
BindingDB Entry DOI: 10.7270/Q2057G9T
More data for this
Ligand-Target Pair
Neuraminidase A


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM50354157
PNG
(CHEMBL1836290)
Show SMILES Oc1ccc(cc1O)-c1cc(=O)c2c(O)cc(O)c(CN3CCOCC3)c2o1
Show InChI InChI=1S/C20H19NO7/c22-13-2-1-11(7-15(13)24)18-9-17(26)19-16(25)8-14(23)12(20(19)28-18)10-21-3-5-27-6-4-21/h1-2,7-9,22-25H,3-6,10H2
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n/an/a 8.19E+4n/an/an/an/an/an/a



Chinese Academy of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of influenza A virus A/PR/8/34(H1N1) neuraminidase assessed as fluorescent product using MUNANA as substrate after 60 mins by fluorescence...


Bioorg Med Chem Lett 21: 5964-70 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.071
BindingDB Entry DOI: 10.7270/Q2057G9T
More data for this
Ligand-Target Pair
Neuraminidase A


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM50354153
PNG
(CHEMBL1836286)
Show SMILES OCC1CCN(Cc2c(O)cc(O)c3c2oc(cc3=O)-c2ccccc2)CC1
Show InChI InChI=1S/C22H23NO5/c24-13-14-6-8-23(9-7-14)12-16-17(25)10-18(26)21-19(27)11-20(28-22(16)21)15-4-2-1-3-5-15/h1-5,10-11,14,24-26H,6-9,12-13H2
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n/an/a 8.37E+4n/an/an/an/an/an/a



Chinese Academy of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of influenza A virus A/PR/8/34(H1N1) neuraminidase assessed as fluorescent product using MUNANA as substrate after 60 mins by fluorescence...


Bioorg Med Chem Lett 21: 5964-70 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.071
BindingDB Entry DOI: 10.7270/Q2057G9T
More data for this
Ligand-Target Pair
Neuraminidase A


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM50354142
PNG
(CHEMBL1836275)
Show SMILES OC1CCN(Cc2c(O)c(O)c(O)c3c2oc(cc3=O)-c2ccccc2)CC1
Show InChI InChI=1S/C21H21NO6/c23-13-6-8-22(9-7-13)11-14-18(25)20(27)19(26)17-15(24)10-16(28-21(14)17)12-4-2-1-3-5-12/h1-5,10,13,23,25-27H,6-9,11H2
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n/an/a 9.15E+4n/an/an/an/an/an/a



Chinese Academy of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of influenza A virus A/PR/8/34(H1N1) neuraminidase assessed as fluorescent product using MUNANA as substrate after 60 mins by fluorescence...


Bioorg Med Chem Lett 21: 5964-70 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.071
BindingDB Entry DOI: 10.7270/Q2057G9T
More data for this
Ligand-Target Pair
Neuraminidase A


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM50354143
PNG
(CHEMBL1836276)
Show SMILES CC1CCCCN1Cc1c(O)c(O)c(O)c2c1oc(cc2=O)-c1ccccc1
Show InChI InChI=1S/C22H23NO5/c1-13-7-5-6-10-23(13)12-15-19(25)21(27)20(26)18-16(24)11-17(28-22(15)18)14-8-3-2-4-9-14/h2-4,8-9,11,13,25-27H,5-7,10,12H2,1H3
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n/an/a 9.97E+4n/an/an/an/an/an/a



Chinese Academy of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of influenza A virus A/PR/8/34(H1N1) neuraminidase assessed as fluorescent product using MUNANA as substrate after 60 mins by fluorescence...


Bioorg Med Chem Lett 21: 5964-70 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.071
BindingDB Entry DOI: 10.7270/Q2057G9T
More data for this
Ligand-Target Pair
Neuraminidase A


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM50262391
PNG
(5,6,7-Trihydroxy-8-(piperidin-1-ylmethyl)-2-phenyl...)
Show SMILES Oc1c(O)c(CN2CCCCC2)c2oc(cc(=O)c2c1O)-c1ccccc1
Show InChI InChI=1S/C21H21NO5/c23-15-11-16(13-7-3-1-4-8-13)27-21-14(12-22-9-5-2-6-10-22)18(24)20(26)19(25)17(15)21/h1,3-4,7-8,11,24-26H,2,5-6,9-10,12H2
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n/an/a 1.04E+5n/an/an/an/an/an/a



Chinese Academy of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of influenza A virus A/PR/8/34(H1N1) neuraminidase assessed as fluorescent product using MUNANA as substrate after 60 mins by fluorescence...


Bioorg Med Chem Lett 21: 5964-70 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.071
BindingDB Entry DOI: 10.7270/Q2057G9T
More data for this
Ligand-Target Pair
Neuraminidase A


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM50262390
PNG
(5,6,7-Trihydroxy-8-(pyrrolidin-1-ylmethyl)-2-pheny...)
Show SMILES Oc1c(O)c(CN2CCCC2)c2oc(cc(=O)c2c1O)-c1ccccc1
Show InChI InChI=1S/C20H19NO5/c22-14-10-15(12-6-2-1-3-7-12)26-20-13(11-21-8-4-5-9-21)17(23)19(25)18(24)16(14)20/h1-3,6-7,10,23-25H,4-5,8-9,11H2
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n/an/a 1.07E+5n/an/an/an/an/an/a



Chinese Academy of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of influenza A virus A/PR/8/34(H1N1) neuraminidase assessed as fluorescent product using MUNANA as substrate after 60 mins by fluorescence...


Bioorg Med Chem Lett 21: 5964-70 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.071
BindingDB Entry DOI: 10.7270/Q2057G9T
More data for this
Ligand-Target Pair
Neuraminidase A


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM50354152
PNG
(CHEMBL1836285)
Show SMILES OCCN1CCN(Cc2c(O)cc(O)c3c2oc(cc3=O)-c2ccccc2)CC1
Show InChI InChI=1S/C22H24N2O5/c25-11-10-23-6-8-24(9-7-23)14-16-17(26)12-18(27)21-19(28)13-20(29-22(16)21)15-4-2-1-3-5-15/h1-5,12-13,25-27H,6-11,14H2
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n/an/a 1.35E+5n/an/an/an/an/an/a



Chinese Academy of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of influenza A virus A/PR/8/34(H1N1) neuraminidase assessed as fluorescent product using MUNANA as substrate after 60 mins by fluorescence...


Bioorg Med Chem Lett 21: 5964-70 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.071
BindingDB Entry DOI: 10.7270/Q2057G9T
More data for this
Ligand-Target Pair
Neuraminidase A


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM50354171
PNG
(CHEMBL1836273)
Show SMILES CN1CCN(Cc2c(O)cc(O)c3c2oc(cc3=O)-c2ccc(O)cc2)CC1
Show InChI InChI=1S/C21H22N2O5/c1-22-6-8-23(9-7-22)12-15-16(25)10-17(26)20-18(27)11-19(28-21(15)20)13-2-4-14(24)5-3-13/h2-5,10-11,24-26H,6-9,12H2,1H3
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n/an/a 1.48E+5n/an/an/an/an/an/a



Chinese Academy of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of influenza A virus A/PR/8/34(H1N1) neuraminidase assessed as fluorescent product using MUNANA as substrate after 60 mins by fluorescence...


Bioorg Med Chem Lett 21: 5964-70 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.071
BindingDB Entry DOI: 10.7270/Q2057G9T
More data for this
Ligand-Target Pair
Neuraminidase A


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM50354160
PNG
(CHEMBL1836293)
Show SMILES CC1CCCCN1Cc1c(O)cc(O)c2c1oc(cc2=O)-c1ccc(O)c(O)c1
Show InChI InChI=1S/C22H23NO6/c1-12-4-2-3-7-23(12)11-14-16(25)9-18(27)21-19(28)10-20(29-22(14)21)13-5-6-15(24)17(26)8-13/h5-6,8-10,12,24-27H,2-4,7,11H2,1H3
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n/an/a 1.61E+5n/an/an/an/an/an/a



Chinese Academy of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of influenza A virus A/PR/8/34(H1N1) neuraminidase assessed as fluorescent product using MUNANA as substrate after 60 mins by fluorescence...


Bioorg Med Chem Lett 21: 5964-70 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.071
BindingDB Entry DOI: 10.7270/Q2057G9T
More data for this
Ligand-Target Pair
Neuraminidase A


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM50354170
PNG
(CHEMBL1836303)
Show SMILES CC1CCN(Cc2c(O)cc(O)c3c2oc(cc3=O)-c2ccc(O)cc2)CC1
Show InChI InChI=1S/C22H23NO5/c1-13-6-8-23(9-7-13)12-16-17(25)10-18(26)21-19(27)11-20(28-22(16)21)14-2-4-15(24)5-3-14/h2-5,10-11,13,24-26H,6-9,12H2,1H3
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n/an/a 1.64E+5n/an/an/an/an/an/a



Chinese Academy of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of influenza A virus A/PR/8/34(H1N1) neuraminidase assessed as fluorescent product using MUNANA as substrate after 60 mins by fluorescence...


Bioorg Med Chem Lett 21: 5964-70 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.071
BindingDB Entry DOI: 10.7270/Q2057G9T
More data for this
Ligand-Target Pair
Neuraminidase A


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM50354161
PNG
(CHEMBL1836294)
Show SMILES OC1CCN(Cc2c(O)cc(O)c3c2oc(cc3=O)-c2ccc(O)cc2)CC1
Show InChI InChI=1S/C21H21NO6/c23-13-3-1-12(2-4-13)19-10-18(27)20-17(26)9-16(25)15(21(20)28-19)11-22-7-5-14(24)6-8-22/h1-4,9-10,14,23-26H,5-8,11H2
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n/an/a 1.68E+5n/an/an/an/an/an/a



Chinese Academy of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of influenza A virus A/PR/8/34(H1N1) neuraminidase assessed as fluorescent product using MUNANA as substrate after 60 mins by fluorescence...


Bioorg Med Chem Lett 21: 5964-70 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.071
BindingDB Entry DOI: 10.7270/Q2057G9T
More data for this
Ligand-Target Pair
Neuraminidase A


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM50354147
PNG
(CHEMBL1836280)
Show SMILES Oc1cc(O)c2c(oc(cc2=O)-c2ccccc2)c1CN1CCCC1
Show InChI InChI=1S/C20H19NO4/c22-15-10-16(23)19-17(24)11-18(13-6-2-1-3-7-13)25-20(19)14(15)12-21-8-4-5-9-21/h1-3,6-7,10-11,22-23H,4-5,8-9,12H2
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n/an/a 1.82E+5n/an/an/an/an/an/a



Chinese Academy of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of influenza A virus A/PR/8/34(H1N1) neuraminidase assessed as fluorescent product using MUNANA as substrate after 60 mins by fluorescence...


Bioorg Med Chem Lett 21: 5964-70 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.071
BindingDB Entry DOI: 10.7270/Q2057G9T
More data for this
Ligand-Target Pair
Neuraminidase A


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM50354150
PNG
(CHEMBL1836283)
Show SMILES OC1CCCN(Cc2c(O)cc(O)c3c2oc(cc3=O)-c2ccccc2)C1
Show InChI InChI=1S/C21H21NO5/c23-14-7-4-8-22(11-14)12-15-16(24)9-17(25)20-18(26)10-19(27-21(15)20)13-5-2-1-3-6-13/h1-3,5-6,9-10,14,23-25H,4,7-8,11-12H2
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n/an/a 2.59E+5n/an/an/an/an/an/a



Chinese Academy of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of influenza A virus A/PR/8/34(H1N1) neuraminidase assessed as fluorescent product using MUNANA as substrate after 60 mins by fluorescence...


Bioorg Med Chem Lett 21: 5964-70 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.071
BindingDB Entry DOI: 10.7270/Q2057G9T
More data for this
Ligand-Target Pair
Neuraminidase A


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM50354141
PNG
(CHEMBL1836274)
Show SMILES OCCN1CCN(Cc2c(O)c(O)c(O)c3c2oc(cc3=O)-c2ccccc2)CC1
Show InChI InChI=1S/C22H24N2O6/c25-11-10-23-6-8-24(9-7-23)13-15-19(27)21(29)20(28)18-16(26)12-17(30-22(15)18)14-4-2-1-3-5-14/h1-5,12,25,27-29H,6-11,13H2
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n/an/a 2.76E+5n/an/an/an/an/an/a



Chinese Academy of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of influenza A virus A/PR/8/34(H1N1) neuraminidase assessed as fluorescent product using MUNANA as substrate after 60 mins by fluorescence...


Bioorg Med Chem Lett 21: 5964-70 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.071
BindingDB Entry DOI: 10.7270/Q2057G9T
More data for this
Ligand-Target Pair
Neuraminidase A


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM50354151
PNG
(CHEMBL1836284)
Show SMILES OC1CCN(Cc2c(O)cc(O)c3c2oc(cc3=O)-c2ccccc2)CC1
Show InChI InChI=1S/C21H21NO5/c23-14-6-8-22(9-7-14)12-15-16(24)10-17(25)20-18(26)11-19(27-21(15)20)13-4-2-1-3-5-13/h1-5,10-11,14,23-25H,6-9,12H2
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n/an/a 2.95E+5n/an/an/an/an/an/a



Chinese Academy of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of influenza A virus A/PR/8/34(H1N1) neuraminidase assessed as fluorescent product using MUNANA as substrate after 60 mins by fluorescence...


Bioorg Med Chem Lett 21: 5964-70 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.071
BindingDB Entry DOI: 10.7270/Q2057G9T
More data for this
Ligand-Target Pair
Neuraminidase A


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM50262444
PNG
(5,6,7-trihydroxy-8-((4-methylpiperazin-1-yl)methyl...)
Show SMILES CN1CCN(Cc2c(O)c(O)c(O)c3c2oc(cc3=O)-c2ccccc2)CC1
Show InChI InChI=1S/C21H22N2O5/c1-22-7-9-23(10-8-22)12-14-18(25)20(27)19(26)17-15(24)11-16(28-21(14)17)13-5-3-2-4-6-13/h2-6,11,25-27H,7-10,12H2,1H3
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n/an/a 3.02E+5n/an/an/an/an/an/a



Chinese Academy of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of influenza A virus A/PR/8/34(H1N1) neuraminidase assessed as fluorescent product using MUNANA as substrate after 60 mins by fluorescence...


Bioorg Med Chem Lett 21: 5964-70 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.071
BindingDB Entry DOI: 10.7270/Q2057G9T
More data for this
Ligand-Target Pair
Neuraminidase A


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM50354148
PNG
(CHEMBL1836281)
Show SMILES CN1CCN(Cc2c(O)cc(O)c3c2oc(cc3=O)-c2ccccc2)CC1
Show InChI InChI=1S/C21H22N2O4/c1-22-7-9-23(10-8-22)13-15-16(24)11-17(25)20-18(26)12-19(27-21(15)20)14-5-3-2-4-6-14/h2-6,11-12,24-25H,7-10,13H2,1H3
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n/an/a 4.27E+5n/an/an/an/an/an/a



Chinese Academy of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of influenza A virus A/PR/8/34(H1N1) neuraminidase assessed as fluorescent product using MUNANA as substrate after 60 mins by fluorescence...


Bioorg Med Chem Lett 21: 5964-70 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.071
BindingDB Entry DOI: 10.7270/Q2057G9T
More data for this
Ligand-Target Pair
Neuraminidase A


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM50354149
PNG
(CHEMBL1836282)
Show SMILES Oc1cc(O)c2c(oc(cc2=O)-c2ccccc2)c1CN1CCOCC1
Show InChI InChI=1S/C20H19NO5/c22-15-10-16(23)19-17(24)11-18(13-4-2-1-3-5-13)26-20(19)14(15)12-21-6-8-25-9-7-21/h1-5,10-11,22-23H,6-9,12H2
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n/an/a 4.48E+5n/an/an/an/an/an/a



Chinese Academy of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of influenza A virus A/PR/8/34(H1N1) neuraminidase assessed as fluorescent product using MUNANA as substrate after 60 mins by fluorescence...


Bioorg Med Chem Lett 21: 5964-70 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.071
BindingDB Entry DOI: 10.7270/Q2057G9T
More data for this
Ligand-Target Pair
Neuraminidase A


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM50354145
PNG
(CHEMBL1836278)
Show SMILES OCC1CCN(Cc2c(O)c(O)c(O)c3c2oc(cc3=O)-c2ccccc2)CC1
Show InChI InChI=1S/C22H23NO6/c24-12-13-6-8-23(9-7-13)11-15-19(26)21(28)20(27)18-16(25)10-17(29-22(15)18)14-4-2-1-3-5-14/h1-5,10,13,24,26-28H,6-9,11-12H2
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n/an/a 4.70E+5n/an/an/an/an/an/a



Chinese Academy of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of influenza A virus A/PR/8/34(H1N1) neuraminidase assessed as fluorescent product using MUNANA as substrate after 60 mins by fluorescence...


Bioorg Med Chem Lett 21: 5964-70 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.071
BindingDB Entry DOI: 10.7270/Q2057G9T
More data for this
Ligand-Target Pair
Neuraminidase A


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM50354144
PNG
(CHEMBL1836277)
Show SMILES C[C@H]1COC[C@@H](C)N1Cc1c(O)c(O)c(O)c2c1oc(cc2=O)-c1ccccc1
Show InChI InChI=1S/C22H23NO6/c1-12-10-28-11-13(2)23(12)9-15-19(25)21(27)20(26)18-16(24)8-17(29-22(15)18)14-6-4-3-5-7-14/h3-8,12-13,25-27H,9-11H2,1-2H3/t12-,13+
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n/an/a 5.91E+5n/an/an/an/an/an/a



Chinese Academy of Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of influenza A virus A/PR/8/34(H1N1) neuraminidase assessed as fluorescent product using MUNANA as substrate after 60 mins by fluorescence...


Bioorg Med Chem Lett 21: 5964-70 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.071
BindingDB Entry DOI: 10.7270/Q2057G9T
More data for this
Ligand-Target Pair