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PubMed code 26077494

Compile data set for download or QSAR
Found 18 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)		BDBM50330326
PNG
((4S,5R,6R)-5-Acetylamino-4-guanidino-6-((1R,3R)-1,...)
Show SMILES [#6]-[#6](=O)-[#7]-[#6@@H]-1-[#6@H](-[#6]=[#6](-[#8]-[#6@H]-1-[#6@H](-[#8])-[#6@H](-[#8])-[#6]-[#8])-[#6](-[#8])=O)\[#7]=[#6](\[#7])-[#7] |r,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 1.5n/an/an/an/an/an/a



Chonbuk National University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Influenza A virus H1N1 neuraminidase

Bioorg Med Chem Lett 25: 3256-60 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.081
BindingDB Entry DOI: 10.7270/Q24F1TQ2
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Neuraminidase


(Influenza A virus)		BDBM50330326
PNG
((4S,5R,6R)-5-Acetylamino-4-guanidino-6-((1R,3R)-1,...)
Show SMILES [#6]-[#6](=O)-[#7]-[#6@@H]-1-[#6@H](-[#6]=[#6](-[#8]-[#6@H]-1-[#6@H](-[#8])-[#6@H](-[#8])-[#6]-[#8])-[#6](-[#8])=O)\[#7]=[#6](\[#7])-[#7] |r,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 1.90n/an/an/an/an/an/a



Chonbuk National University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Influenza A virus H5N1 neuraminidase

Bioorg Med Chem Lett 25: 3256-60 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.081
BindingDB Entry DOI: 10.7270/Q24F1TQ2
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Neuraminidase


(Influenza A virus)		BDBM50330326
PNG
((4S,5R,6R)-5-Acetylamino-4-guanidino-6-((1R,3R)-1,...)
Show SMILES [#6]-[#6](=O)-[#7]-[#6@@H]-1-[#6@H](-[#6]=[#6](-[#8]-[#6@H]-1-[#6@H](-[#8])-[#6@H](-[#8])-[#6]-[#8])-[#6](-[#8])=O)\[#7]=[#6](\[#7])-[#7] |r,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 3.40n/an/an/an/an/an/a



Chonbuk National University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Influenza A virus H3N2 neuraminidase

Bioorg Med Chem Lett 25: 3256-60 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.081
BindingDB Entry DOI: 10.7270/Q24F1TQ2
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Neuraminidase


(Influenza A virus)		BDBM50498536
PNG
(Phelligridin D)
Show SMILES Oc1ccc(\C=C\c2cc3oc(=O)c4cc(O)c(O)cc4c3c(=O)o2)cc1O
Show InChI InChI=1S/C20H12O8/c21-13-4-2-9(5-14(13)22)1-3-10-6-17-18(20(26)27-10)11-7-15(23)16(24)8-12(11)19(25)28-17/h1-8,21-24H/b3-1+
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n/an/a 8.80E+3n/an/an/an/an/an/a



Chonbuk National University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Influenza A virus H1N1 neuraminidase

Bioorg Med Chem Lett 25: 3256-60 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.081
BindingDB Entry DOI: 10.7270/Q24F1TQ2
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)		BDBM50498536
PNG
(Phelligridin D)
Show SMILES Oc1ccc(\C=C\c2cc3oc(=O)c4cc(O)c(O)cc4c3c(=O)o2)cc1O
Show InChI InChI=1S/C20H12O8/c21-13-4-2-9(5-14(13)22)1-3-10-6-17-18(20(26)27-10)11-7-15(23)16(24)8-12(11)19(25)28-17/h1-8,21-24H/b3-1+
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n/an/a 1.03E+4n/an/an/an/an/an/a



Chonbuk National University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Influenza A virus H3N2 neuraminidase

Bioorg Med Chem Lett 25: 3256-60 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.081
BindingDB Entry DOI: 10.7270/Q24F1TQ2
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)		BDBM50498536
PNG
(Phelligridin D)
Show SMILES Oc1ccc(\C=C\c2cc3oc(=O)c4cc(O)c(O)cc4c3c(=O)o2)cc1O
Show InChI InChI=1S/C20H12O8/c21-13-4-2-9(5-14(13)22)1-3-10-6-17-18(20(26)27-10)11-7-15(23)16(24)8-12(11)19(25)28-17/h1-8,21-24H/b3-1+
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n/an/a 1.09E+4n/an/an/an/an/an/a



Chonbuk National University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Influenza A virus H5N1 neuraminidase

Bioorg Med Chem Lett 25: 3256-60 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.081
BindingDB Entry DOI: 10.7270/Q24F1TQ2
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)		BDBM50338301
PNG
(CHEMBL1682260 | hypholomine B)
Show SMILES Oc1cc(oc(=O)c1)[C@@H]1[C@H](Oc2cc(\C=C\c3ccc(O)c(O)c3)oc(=O)c12)c1ccc(O)c(O)c1 |r|
Show InChI InChI=1S/C26H18O10/c27-14-9-20(35-22(32)10-14)23-24-21(36-25(23)13-3-6-17(29)19(31)8-13)11-15(34-26(24)33)4-1-12-2-5-16(28)18(30)7-12/h1-11,23,25,27-31H/b4-1+/t23-,25+/m0/s1
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n/an/a 1.23E+4n/an/an/an/an/an/a



Chonbuk National University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Influenza A virus H5N1 neuraminidase

Bioorg Med Chem Lett 25: 3256-60 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.081
BindingDB Entry DOI: 10.7270/Q24F1TQ2
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)		BDBM50498535
PNG
(Davallialactone)
Show SMILES CC1=CC(=O)[C@@H]([C@H](O1)c1ccc(O)c(O)c1)c1c(O)cc(\C=C\c2ccc(O)c(O)c2)oc1=O |t:1|
Show InChI InChI=1S/C25H20O9/c1-12-8-20(30)22(24(33-12)14-4-7-17(27)19(29)10-14)23-21(31)11-15(34-25(23)32)5-2-13-3-6-16(26)18(28)9-13/h2-11,22,24,26-29,31H,1H3/b5-2+/t22-,24-/m1/s1
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n/an/a 1.42E+4n/an/an/an/an/an/a



Chonbuk National University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Influenza A virus H1N1 neuraminidase

Bioorg Med Chem Lett 25: 3256-60 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.081
BindingDB Entry DOI: 10.7270/Q24F1TQ2
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)		BDBM50338301
PNG
(CHEMBL1682260 | hypholomine B)
Show SMILES Oc1cc(oc(=O)c1)[C@@H]1[C@H](Oc2cc(\C=C\c3ccc(O)c(O)c3)oc(=O)c12)c1ccc(O)c(O)c1 |r|
Show InChI InChI=1S/C26H18O10/c27-14-9-20(35-22(32)10-14)23-24-21(36-25(23)13-3-6-17(29)19(31)8-13)11-15(34-26(24)33)4-1-12-2-5-16(28)18(30)7-12/h1-11,23,25,27-31H/b4-1+/t23-,25+/m0/s1
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n/an/a 1.46E+4n/an/an/an/an/an/a



Chonbuk National University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Influenza A virus H3N2 neuraminidase

Bioorg Med Chem Lett 25: 3256-60 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.081
BindingDB Entry DOI: 10.7270/Q24F1TQ2
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)		BDBM50498538
PNG
(CHEBI:36332 | Hispidin)
Show SMILES Oc1cc(\C=C\c2ccc(O)c(O)c2)oc(=O)c1
Show InChI InChI=1S/C13H10O5/c14-9-6-10(18-13(17)7-9)3-1-8-2-4-11(15)12(16)5-8/h1-7,14-16H/b3-1+
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n/an/a 1.69E+4n/an/an/an/an/an/a



Chonbuk National University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Influenza A virus H5N1 neuraminidase

Bioorg Med Chem Lett 25: 3256-60 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.081
BindingDB Entry DOI: 10.7270/Q24F1TQ2
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)		BDBM50498537
PNG
(INOSCAVIN A)
Show SMILES CC1=CC(=O)C2(O1)C(Oc1cc(\C=C\c3ccc(O)c(O)c3)oc(=O)c21)c1ccc(O)c(O)c1 |t:1|
Show InChI InChI=1S/C25H18O9/c1-12-8-21(30)25(34-12)22-20(33-23(25)14-4-7-17(27)19(29)10-14)11-15(32-24(22)31)5-2-13-3-6-16(26)18(28)9-13/h2-11,23,26-29H,1H3/b5-2+
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n/an/a 1.85E+4n/an/an/an/an/an/a



Chonbuk National University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Influenza A virus H3N2 neuraminidase

Bioorg Med Chem Lett 25: 3256-60 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.081
BindingDB Entry DOI: 10.7270/Q24F1TQ2
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)		BDBM50498537
PNG
(INOSCAVIN A)
Show SMILES CC1=CC(=O)C2(O1)C(Oc1cc(\C=C\c3ccc(O)c(O)c3)oc(=O)c21)c1ccc(O)c(O)c1 |t:1|
Show InChI InChI=1S/C25H18O9/c1-12-8-21(30)25(34-12)22-20(33-23(25)14-4-7-17(27)19(29)10-14)11-15(32-24(22)31)5-2-13-3-6-16(26)18(28)9-13/h2-11,23,26-29H,1H3/b5-2+
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n/an/a 1.85E+4n/an/an/an/an/an/a



Chonbuk National University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Influenza A virus H5N1 neuraminidase

Bioorg Med Chem Lett 25: 3256-60 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.081
BindingDB Entry DOI: 10.7270/Q24F1TQ2
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)		BDBM50498537
PNG
(INOSCAVIN A)
Show SMILES CC1=CC(=O)C2(O1)C(Oc1cc(\C=C\c3ccc(O)c(O)c3)oc(=O)c21)c1ccc(O)c(O)c1 |t:1|
Show InChI InChI=1S/C25H18O9/c1-12-8-21(30)25(34-12)22-20(33-23(25)14-4-7-17(27)19(29)10-14)11-15(32-24(22)31)5-2-13-3-6-16(26)18(28)9-13/h2-11,23,26-29H,1H3/b5-2+
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n/an/a 2.00E+4n/an/an/an/an/an/a



Chonbuk National University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Influenza A virus H1N1 neuraminidase

Bioorg Med Chem Lett 25: 3256-60 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.081
BindingDB Entry DOI: 10.7270/Q24F1TQ2
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)		BDBM50498535
PNG
(Davallialactone)
Show SMILES CC1=CC(=O)[C@@H]([C@H](O1)c1ccc(O)c(O)c1)c1c(O)cc(\C=C\c2ccc(O)c(O)c2)oc1=O |t:1|
Show InChI InChI=1S/C25H20O9/c1-12-8-20(30)22(24(33-12)14-4-7-17(27)19(29)10-14)23-21(31)11-15(34-25(23)32)5-2-13-3-6-16(26)18(28)9-13/h2-11,22,24,26-29,31H,1H3/b5-2+/t22-,24-/m1/s1
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n/an/a 2.11E+4n/an/an/an/an/an/a



Chonbuk National University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Influenza A virus H3N2 neuraminidase

Bioorg Med Chem Lett 25: 3256-60 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.081
BindingDB Entry DOI: 10.7270/Q24F1TQ2
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)		BDBM50498535
PNG
(Davallialactone)
Show SMILES CC1=CC(=O)[C@@H]([C@H](O1)c1ccc(O)c(O)c1)c1c(O)cc(\C=C\c2ccc(O)c(O)c2)oc1=O |t:1|
Show InChI InChI=1S/C25H20O9/c1-12-8-20(30)22(24(33-12)14-4-7-17(27)19(29)10-14)23-21(31)11-15(34-25(23)32)5-2-13-3-6-16(26)18(28)9-13/h2-11,22,24,26-29,31H,1H3/b5-2+/t22-,24-/m1/s1
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n/an/a 2.18E+4n/an/an/an/an/an/a



Chonbuk National University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Influenza A virus H5N1 neuraminidase

Bioorg Med Chem Lett 25: 3256-60 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.081
BindingDB Entry DOI: 10.7270/Q24F1TQ2
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)		BDBM50338301
PNG
(CHEMBL1682260 | hypholomine B)
Show SMILES Oc1cc(oc(=O)c1)[C@@H]1[C@H](Oc2cc(\C=C\c3ccc(O)c(O)c3)oc(=O)c12)c1ccc(O)c(O)c1 |r|
Show InChI InChI=1S/C26H18O10/c27-14-9-20(35-22(32)10-14)23-24-21(36-25(23)13-3-6-17(29)19(31)8-13)11-15(34-26(24)33)4-1-12-2-5-16(28)18(30)7-12/h1-11,23,25,27-31H/b4-1+/t23-,25+/m0/s1
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n/an/a 2.29E+4n/an/an/an/an/an/a



Chonbuk National University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Influenza A virus H1N1 neuraminidase

Bioorg Med Chem Lett 25: 3256-60 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.081
BindingDB Entry DOI: 10.7270/Q24F1TQ2
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)		BDBM50498538
PNG
(CHEBI:36332 | Hispidin)
Show SMILES Oc1cc(\C=C\c2ccc(O)c(O)c2)oc(=O)c1
Show InChI InChI=1S/C13H10O5/c14-9-6-10(18-13(17)7-9)3-1-8-2-4-11(15)12(16)5-8/h1-7,14-16H/b3-1+
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n/an/a 4.52E+4n/an/an/an/an/an/a



Chonbuk National University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Influenza A virus H3N2 neuraminidase

Bioorg Med Chem Lett 25: 3256-60 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.081
BindingDB Entry DOI: 10.7270/Q24F1TQ2
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)		BDBM50498538
PNG
(CHEBI:36332 | Hispidin)
Show SMILES Oc1cc(\C=C\c2ccc(O)c(O)c2)oc(=O)c1
Show InChI InChI=1S/C13H10O5/c14-9-6-10(18-13(17)7-9)3-1-8-2-4-11(15)12(16)5-8/h1-7,14-16H/b3-1+
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n/an/a 5.09E+4n/an/an/an/an/an/a



Chonbuk National University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Influenza A virus H1N1 neuraminidase

Bioorg Med Chem Lett 25: 3256-60 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.081
BindingDB Entry DOI: 10.7270/Q24F1TQ2
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%