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Compile Data Set for Download or QSAR

Found 119 hits Enz. Inhib. hit(s) with Target = 'Hemagglutinin'   
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
Hemagglutinin


(Influenza A virus (A/Shangdong/9/93(H3N2)))
BDBM4934
PNG
((2R,3R,4S)-4-carbamimidamido-3-acetamido-2-[(1R,2R...)
Show SMILES [H][C@]1([#8]-[#6](=[#6]-[#6@H](\[#7]=[#6](/[#7])-[#7])-[#6@H]1-[#7]-[#6](-[#6])=O)-[#6](-[#8])=O)[#6@H](-[#8])-[#6@H](-[#8])-[#6]-[#8] |r,c:3|
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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1 -53.4 5n/an/an/an/a6.537



Gilead Sciences Inc.



Assay Description
A standard fluorimetric assay was used to measure influenza virus neuraminidase activity. The substrate 2 -(4-methylumbelliferyl)-alpha-D-acetylneura...


Bioorg Med Chem Lett 7: 1837-42 (1997)


Article DOI: 10.1016/S0960-894X(97)00333-8
BindingDB Entry DOI: 10.7270/Q2FX77MK
More data for this
Ligand-Target Pair
Hemagglutinin


(Influenza A virus (A/Shangdong/9/93(H3N2)))
BDBM5210
PNG
(3-carbamimidamido-4-acetamido-5-[(1S,2R)-1,2,3-tri...)
Show SMILES CC(=O)Nc1c(cc(cc1[C@H](O)[C@H](O)CO)C(O)=O)N=C(N)N |r|
Show InChI InChI=1S/C13H18N4O6/c1-5(19)16-10-7(11(21)9(20)4-18)2-6(12(22)23)3-8(10)17-13(14)15/h2-3,9,11,18,20-21H,4H2,1H3,(H,16,19)(H,22,23)(H4,14,15,17)/t9-,11+/m1/s1
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>1.00E+5>-23.7>1.00E+5n/an/an/an/a6.537



Gilead Sciences Inc.



Assay Description
A standard fluorimetric assay was used to measure influenza virus neuraminidase activity. The substrate 2 -(4-methylumbelliferyl)-alpha-D-acetylneura...


Bioorg Med Chem Lett 7: 1837-42 (1997)


Article DOI: 10.1016/S0960-894X(97)00333-8
BindingDB Entry DOI: 10.7270/Q2FX77MK
More data for this
Ligand-Target Pair
Hemagglutinin


()
BDBM611021
PNG
(US10626108, Compound 15)
Show SMILES Cc1nc(nc(N[C@H]2CCC[C@H](C2)NC(=O)c2cnn[nH]2)c1F)-c1c[nH]c2c(F)cc(F)cc12 |r,$;;;;;;;;;;;;;;;;;;;;HN;;;;;;;;;;;;;$|
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n/an/a 0.200n/an/an/an/an/an/a


TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q2TX3KH8
More data for this
Ligand-Target Pair
Hemagglutinin


()
BDBM611022
PNG
(US10626108, Compound 21)
Show SMILES Cc1nc(nc(N[C@@H]2CCC[C@@H](C2)NC(=O)c2ccccn2)c1F)-c1c[nH]c2ncncc12 |r,$;;;;;;HN;;;;;;;HN;;;;;;;;;;;;;;;;;;;$|
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n/an/a 1n/an/an/an/an/an/a


TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q2TX3KH8
More data for this
Ligand-Target Pair
Hemagglutinin


()
BDBM611015
PNG
(US10626108, Compound 13)
Show SMILES Cc1nc(nc(N[C@H]2CCC[C@H](C2)NC(=O)c2cn(C)cn2)c1F)-c1c[nH]c2c(F)cc(F)cc12 |r|
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n/an/a 1n/an/an/an/an/an/a


TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q2TX3KH8
More data for this
Ligand-Target Pair
Hemagglutinin


()
BDBM611029
PNG
(US10626108, Compound 29)
Show SMILES Cc1nc(nc(N[C@H]2CCC[C@H](C2)NC(=O)c2csc(n2)C(O)=O)c1F)-c1c[nH]c2c(F)cc(F)cc12 |r|
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n/an/a 2n/an/an/an/an/an/a


TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q2TX3KH8
More data for this
Ligand-Target Pair
Hemagglutinin


()
BDBM611020
PNG
(US10626108, Compound 14)
Show SMILES Cc1nc(nc(N[C@H]2CCC[C@H](C2)NC(=O)c2cnn(C)c2)c1F)-c1c[nH]c2c(F)cc(F)cc12 |r|
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n/an/a 2n/an/an/an/an/an/a


TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q2TX3KH8
More data for this
Ligand-Target Pair
Hemagglutinin


(Influenza B virus (B/Victoria/70))
BDBM5023
PNG
((-)-(1R,3R,4R)-3-[(1S)-1-(Acetylamino)-2-ethylbuty...)
Show SMILES [H][C@](NC(C)=O)(C(CC)CC)[C@@H]1C[C@H](C[C@H]1N=C(N)N)C(O)=O |r|
Show InChI InChI=1S/C15H28N4O3/c1-4-9(5-2)13(18-8(3)20)11-6-10(14(21)22)7-12(11)19-15(16)17/h9-13H,4-7H2,1-3H3,(H,18,20)(H,21,22)(H4,16,17,19)/t10-,11-,12-,13+/m1/s1
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n/an/a 2n/an/an/an/a6.537



BioCryst Pharmaceuticals, Inc.



Assay Description
A standard fluorimetric assay was used to measure influenza virus neuraminidase activity. The substrate 2 -(4-methylumbelliferyl)-alpha-D-acetylneura...


J Med Chem 44: 4379-92 (2001)


Article DOI: 10.1021/jm010277p
BindingDB Entry DOI: 10.7270/Q2GX48RZ
More data for this
Ligand-Target Pair
Hemagglutinin


(Influenza B virus (B/Victoria/70))
BDBM5024
PNG
((-)-(1S,2S,3R,4R)-3-[(1S)-1-(Acetylamino)-2-ethylb...)
Show SMILES [H][C@](NC(C)=O)(C(CC)CC)[C@@H]1[C@H](O)[C@H](C[C@H]1N=C(N)N)C(O)=O |r|
Show InChI InChI=1S/C15H28N4O4/c1-4-8(5-2)12(18-7(3)20)11-10(19-15(16)17)6-9(13(11)21)14(22)23/h8-13,21H,4-6H2,1-3H3,(H,18,20)(H,22,23)(H4,16,17,19)/t9-,10+,11+,12-,13+/m0/s1
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n/an/a 5n/an/an/an/a6.537



BioCryst Pharmaceuticals, Inc.



Assay Description
A standard fluorimetric assay was used to measure influenza virus neuraminidase activity. The substrate 2 -(4-methylumbelliferyl)-alpha-D-acetylneura...


J Med Chem 44: 4379-92 (2001)


Article DOI: 10.1021/jm010277p
BindingDB Entry DOI: 10.7270/Q2GX48RZ
More data for this
Ligand-Target Pair
Hemagglutinin


(Influenza B virus (B/Victoria/70))
BDBM5025
PNG
(Oseltamivir | US10919856, POSITIVE CONTROL | ethyl...)
Show SMILES [H][C@@]1(OC(CC)CC)C=C(C[C@H](N)[C@H]1NC(C)=O)C(=O)OCC |r,c:8|
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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n/an/a 5n/an/an/an/a6.537



BioCryst Pharmaceuticals, Inc.



Assay Description
A standard fluorimetric assay was used to measure influenza virus neuraminidase activity. The substrate 2 -(4-methylumbelliferyl)-alpha-D-acetylneura...


J Med Chem 44: 4379-92 (2001)


Article DOI: 10.1021/jm010277p
BindingDB Entry DOI: 10.7270/Q2GX48RZ
More data for this
Ligand-Target Pair
Hemagglutinin


()
BDBM611056
PNG
(US10626108, Compound 36)
Show SMILES OC(=O)c1nc(nc(N[C@@H]2CCC[C@@H](C2)NC(=O)c2cnn[nH]2)c1F)-c1c[nH]c2c(F)cc(F)cc12 |r,$;;;;;;;;HN;;;;;;;HN;;;;;;;;;;;;;;;;;;;;$|
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n/an/a 7n/an/an/an/an/an/a


TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q2TX3KH8
More data for this
Ligand-Target Pair
Hemagglutinin


()
BDBM611028
PNG
(US10626108, Compound 28)
Show SMILES Fc1cc(F)c2[nH]cc(-c3nncc(N[C@@H]4CCC[C@@H](C4)NC(=O)N4CCCC4)n3)c2c1 |r|
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n/an/a 8n/an/an/an/an/an/a


TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q2TX3KH8
More data for this
Ligand-Target Pair
Hemagglutinin


(Influenza B virus (B/Victoria/70))
BDBM4934
PNG
((2R,3R,4S)-4-carbamimidamido-3-acetamido-2-[(1R,2R...)
Show SMILES [H][C@]1([#8]-[#6](=[#6]-[#6@H](\[#7]=[#6](/[#7])-[#7])-[#6@H]1-[#7]-[#6](-[#6])=O)-[#6](-[#8])=O)[#6@H](-[#8])-[#6@H](-[#8])-[#6]-[#8] |r,c:3|
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 17n/an/an/an/a6.537



BioCryst Pharmaceuticals, Inc.



Assay Description
A standard fluorimetric assay was used to measure influenza virus neuraminidase activity. The substrate 2 -(4-methylumbelliferyl)-alpha-D-acetylneura...


J Med Chem 44: 4379-92 (2001)


Article DOI: 10.1021/jm010277p
BindingDB Entry DOI: 10.7270/Q2GX48RZ
More data for this
Ligand-Target Pair
Hemagglutinin


()
BDBM611026
PNG
(US10626108, Compound 25)
Show SMILES Fc1cc(F)c2[nH]cc(-c3cncc(N[C@@H]4CCC[C@@H](C4)NC(=O)N4CCCC4)n3)c2c1 |r|
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n/an/a 26n/an/an/an/an/an/a


TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q2TX3KH8
More data for this
Ligand-Target Pair
Hemagglutinin


(Influenza A virus (strain A/Aichi/2/1968 H3N2))
BDBM50216627
PNG
((alpha-methyl-1-adamantyl)methylamine | 1-Adamanta...)
Show SMILES CC(N)C12CC3CC(CC(C3)C1)C2 |TLB:10:5:12:9.8.11,10:9:12:6.5.4,THB:4:5:8:12.3.11,4:3:6.5.10:8,1:3:6.5.10:8|
Show InChI InChI=1S/C12H21N/c1-8(13)12-5-9-2-10(6-12)4-11(3-9)7-12/h8-11H,2-7,13H2,1H3
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n/an/a 30n/an/an/an/an/an/a


TBA

Assay Description
The cytopathic effect (CPE) inhibition test is used for measuring the antiviral effect. Monolayer cells in 96-well plates are inoculated with 0.1 ml ...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2MW2MBV
More data for this
Ligand-Target Pair
Hemagglutinin


(Influenza B virus (B/Victoria/70))
BDBM5019
PNG
((3R*,4R*)-3-[(1S*)-1-(Acetylamino)pentyl]-4-{[amin...)
Show SMILES [H][C@@](CCCC)(NC(C)=O)[C@@H]1CC(C[C@H]1N=C(N)N)C(O)=O |r,w:12.19|
Show InChI InChI=1S/C14H26N4O3/c1-3-4-5-11(17-8(2)19)10-6-9(13(20)21)7-12(10)18-14(15)16/h9-12H,3-7H2,1-2H3,(H,17,19)(H,20,21)(H4,15,16,18)/t9?,10-,11-,12+/m0/s1
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n/an/a 43n/an/an/an/a6.537



BioCryst Pharmaceuticals, Inc.



Assay Description
A standard fluorimetric assay was used to measure influenza virus neuraminidase activity. The substrate 2 -(4-methylumbelliferyl)-alpha-D-acetylneura...


J Med Chem 44: 4379-92 (2001)


Article DOI: 10.1021/jm010277p
BindingDB Entry DOI: 10.7270/Q2GX48RZ
More data for this
Ligand-Target Pair
Hemagglutinin


()
BDBM611014
PNG
(US10626108, Compound 6)
Show SMILES OC(=O)[C@H]1C2CCC(CC2)[C@@H]1Nc1cnnc(n1)-c1c[nH]c2c(F)cc(F)cc12 |r,wU:3.2,wD:10.12,(-2.18,3.23,;-1.78,4.72,;-2.87,5.81,;-.3,5.12,;.1,6.6,;1.59,7,;2.68,5.91,;2.28,4.43,;2.02,5.36,;1.26,6.23,;.79,4.03,;.39,2.54,;1.43,1.4,;2.93,1.72,;3.96,.57,;3.49,-.89,;1.98,-1.21,;.95,-.07,;1.5,-2.68,;2.41,-3.92,;1.5,-5.17,;.04,-4.69,;-1.29,-5.46,;-1.29,-7,;-2.63,-4.69,;-2.63,-3.15,;-3.96,-2.38,;-1.29,-2.38,;.04,-3.15,)|
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n/an/a 130n/an/an/an/an/an/a


TBA



Citation and Details

BindingDB Entry DOI: 10.7270/Q2TX3KH8
More data for this
Ligand-Target Pair
Hemagglutinin


(Influenza B virus (B/Victoria/70))
BDBM5021
PNG
((1R,3R,4R)-3-carbamimidamido-4-[(1S)-1-acetamidope...)
Show SMILES [H][C@@](CCCC)(NC(C)=O)[C@@H]1C[C@H](C[C@H]1N=C(N)N)C(O)=O |r|
Show InChI InChI=1S/C14H26N4O3/c1-3-4-5-11(17-8(2)19)10-6-9(13(20)21)7-12(10)18-14(15)16/h9-12H,3-7H2,1-2H3,(H,17,19)(H,20,21)(H4,15,16,18)/t9-,10+,11+,12-/m1/s1
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n/an/a 412n/an/an/an/a6.537



BioCryst Pharmaceuticals, Inc.



Assay Description
A standard fluorimetric assay was used to measure influenza virus neuraminidase activity. The substrate 2 -(4-methylumbelliferyl)-alpha-D-acetylneura...


J Med Chem 44: 4379-92 (2001)


Article DOI: 10.1021/jm010277p
BindingDB Entry DOI: 10.7270/Q2GX48RZ
More data for this
Ligand-Target Pair
Hemagglutinin


(Influenza A virus (strain swl A/California/04/2009...)
BDBM247019
PNG
(US9701638, 10)
Show SMILES Oc1cc2ccc(cc2[nH]c1=O)-c1ccc(F)cc1
Show InChI InChI=1S/C15H10FNO2/c16-12-5-3-9(4-6-12)10-1-2-11-8-14(18)15(19)17-13(11)7-10/h1-8,18H,(H,17,19)
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n/an/a 560n/an/an/an/a7.5n/a



Rutgers, The State University of New Jersey

US Patent


Assay Description
The PAN domain has been shown to cleave ssRNA as well as ssDNA. To demonstrate the inhibition of endonuclease cleavage by PAN, a high throughput assa...


US Patent US9701638 (2017)


BindingDB Entry DOI: 10.7270/Q2XS5XDC
More data for this
Ligand-Target Pair
Hemagglutinin


(Influenza A virus (strain swl A/California/04/2009...)
BDBM247018
PNG
(US9701638, 9)
Show SMILES Oc1cc2cc(ccc2[nH]c1=O)-c1ccc(F)cc1
Show InChI InChI=1S/C15H10FNO2/c16-12-4-1-9(2-5-12)10-3-6-13-11(7-10)8-14(18)15(19)17-13/h1-8,18H,(H,17,19)
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n/an/a 560n/an/an/an/a7.5n/a



Rutgers, The State University of New Jersey

US Patent


Assay Description
The PAN domain has been shown to cleave ssRNA as well as ssDNA. To demonstrate the inhibition of endonuclease cleavage by PAN, a high throughput assa...


US Patent US9701638 (2017)


BindingDB Entry DOI: 10.7270/Q2XS5XDC
More data for this
Ligand-Target Pair
Hemagglutinin


(Influenza B virus (B/Victoria/70))
BDBM5018
PNG
((3R*,4R*)-3-[1-(Acetylamino)pentyl]-4-{[amino(imin...)
Show SMILES CCCCC(NC(C)=O)[C@@H]1CC(C[C@H]1N=C(N)N)C(O)=O |r|
Show InChI InChI=1S/C14H26N4O3/c1-3-4-5-11(17-8(2)19)10-6-9(13(20)21)7-12(10)18-14(15)16/h9-12H,3-7H2,1-2H3,(H,17,19)(H,20,21)(H4,15,16,18)/t9?,10-,11?,12+/m0/s1
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n/an/a 893n/an/an/an/a6.537



BioCryst Pharmaceuticals, Inc.



Assay Description
A standard fluorimetric assay was used to measure influenza virus neuraminidase activity. The substrate 2 -(4-methylumbelliferyl)-alpha-D-acetylneura...


J Med Chem 44: 4379-92 (2001)


Article DOI: 10.1021/jm010277p
BindingDB Entry DOI: 10.7270/Q2GX48RZ
More data for this
Ligand-Target Pair
Hemagglutinin


(Influenza A virus (strain swl A/California/04/2009...)
BDBM247021
PNG
(US9701638, 12)
Show SMILES Oc1c(Br)c2ccc(cc2[nH]c1=O)-c1ccc(F)cc1
Show InChI InChI=1S/C15H9BrFNO2/c16-13-11-6-3-9(8-1-4-10(17)5-2-8)7-12(11)18-15(20)14(13)19/h1-7,19H,(H,18,20)
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n/an/a 1.10E+3n/an/an/an/a7.5n/a



Rutgers, The State University of New Jersey

US Patent


Assay Description
The PAN domain has been shown to cleave ssRNA as well as ssDNA. To demonstrate the inhibition of endonuclease cleavage by PAN, a high throughput assa...


US Patent US9701638 (2017)


BindingDB Entry DOI: 10.7270/Q2XS5XDC
More data for this
Ligand-Target Pair
Hemagglutinin


(Influenza A virus (strain A/Aichi/2/1968 H3N2))
BDBM50280403
PNG
(CHEMBL4163615)
Show SMILES [H][C@@]12C[C@@]([H])([C@@H](C)[C@@H](C1)NCc1sccc1C1CC1)C2(C)C |r|
Show InChI InChI=1S/C18H27NS/c1-11-15-8-13(18(15,2)3)9-16(11)19-10-17-14(6-7-20-17)12-4-5-12/h6-7,11-13,15-16,19H,4-5,8-10H2,1-3H3/t11-,13-,15+,16-/m1/s1
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n/an/a 1.23E+3n/an/an/an/an/an/a



School of Pharmaceutical Sciences & The Fifth Affiliated Hospital

Curated by ChEMBL


Assay Description
In vivo inhibition of leutenising hormone in rats.


J Med Chem 61: 5187-5198 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00042
BindingDB Entry DOI: 10.7270/Q2NV9MS9
More data for this
Ligand-Target Pair
Hemagglutinin


(Influenza A virus (strain swl A/California/04/2009...)
BDBM247024
PNG
(US9701638, 15)
Show SMILES Oc1c(-c2ccccc2)c2ccc(cc2[nH]c1=O)-c1ccc(F)cc1
Show InChI InChI=1S/C21H14FNO2/c22-16-9-6-13(7-10-16)15-8-11-17-18(12-15)23-21(25)20(24)19(17)14-4-2-1-3-5-14/h1-12,24H,(H,23,25)
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n/an/a 2.00E+3n/an/an/an/a7.5n/a



Rutgers, The State University of New Jersey

US Patent


Assay Description
The PAN domain has been shown to cleave ssRNA as well as ssDNA. To demonstrate the inhibition of endonuclease cleavage by PAN, a high throughput assa...


US Patent US9701638 (2017)


BindingDB Entry DOI: 10.7270/Q2XS5XDC
More data for this
Ligand-Target Pair
Hemagglutinin


(Influenza A virus (strain A/X-31 H3N2))
BDBM50402142
PNG
(CHEMBL2207987)
Show SMILES CC1SC2(CCC(C)CC2)N(NC(=O)c2c(C)nc3sccn23)C1=O |(9.09,-15.26,;10.63,-15.1,;11.66,-16.25,;13.06,-15.62,;14.4,-14.85,;15.73,-15.62,;15.73,-17.16,;17.06,-17.93,;14.4,-17.93,;13.06,-17.16,;12.9,-14.09,;14.05,-13.06,;13.73,-11.55,;12.29,-11,;14.92,-10.58,;16.41,-10.98,;16.96,-12.42,;17.25,-9.69,;16.28,-8.49,;16.2,-6.95,;14.71,-6.56,;13.87,-7.85,;14.84,-9.04,;11.4,-13.77,;10.77,-12.36,)|
Show InChI InChI=1S/C17H22N4O2S2/c1-10-4-6-17(7-5-10)21(15(23)12(3)25-17)19-14(22)13-11(2)18-16-20(13)8-9-24-16/h8-10,12H,4-7H2,1-3H3,(H,19,22)
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n/an/a 2.60E+3n/an/an/an/a5.0n/a



Istanbul University

Curated by ChEMBL


Assay Description
Inhibition of hemagglutinin in Influenza A virus (A/X-31(H3N2)) infected in chicken red blood cells assessed as inhibition of hemolysis preincubated ...


Bioorg Med Chem 20: 7155-9 (2012)


Article DOI: 10.1016/j.bmc.2012.09.064
BindingDB Entry DOI: 10.7270/Q28W3FFD
More data for this
Ligand-Target Pair
Hemagglutinin


(Influenza A virus (strain swl A/California/04/2009...)
BDBM247017
PNG
(US9701638, 8)
Show SMILES CC.Oc1cc2c(cccc2[nH]c1=O)-c1ccc(F)cc1
Show InChI InChI=1S/C15H10FNO2/c16-10-6-4-9(5-7-10)11-2-1-3-13-12(11)8-14(18)15(19)17-13/h1-8,18H,(H,17,19)
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n/an/a 3.30E+3n/an/an/an/a7.5n/a



Rutgers, The State University of New Jersey

US Patent


Assay Description
The PAN domain has been shown to cleave ssRNA as well as ssDNA. To demonstrate the inhibition of endonuclease cleavage by PAN, a high throughput assa...


US Patent US9701638 (2017)


BindingDB Entry DOI: 10.7270/Q2XS5XDC
More data for this
Ligand-Target Pair
Hemagglutinin


(Influenza A virus (strain A/X-31 H3N2))
BDBM50402143
PNG
(CHEMBL2207978)
Show SMILES CC1SC2(CCC(C)CC2)N(NC(=O)C23CC4CC(CC(C4)C2)C3)C1=O |TLB:12:14:17.16.21:19,THB:15:16:19:23.14.22,15:14:17.16.21:19,22:14:17:21.20.19,22:20:17:23.15.14,12:14:17:21.20.19,(20.87,-7.87,;19.96,-9.18,;20.46,-10.62,;19.24,-11.54,;20.56,-12.29,;20.58,-13.82,;19.28,-14.61,;19.31,-16.21,;17.94,-13.87,;17.92,-12.34,;17.98,-10.68,;16.48,-11.2,;15.13,-10.35,;15.19,-8.83,;13.74,-11.1,;13.03,-12.62,;11.49,-12.39,;10.08,-13.16,;10.98,-11.6,;10.62,-10.11,;11.86,-9.32,;11.11,-10.8,;13.4,-9.57,;12.42,-11.78,;18.43,-9.21,;17.51,-7.99,)|
Show InChI InChI=1S/C21H32N2O2S/c1-13-3-5-21(6-4-13)23(18(24)14(2)26-21)22-19(25)20-10-15-7-16(11-20)9-17(8-15)12-20/h13-17H,3-12H2,1-2H3,(H,22,25)
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n/an/a 3.70E+3n/an/an/an/a5.0n/a



Istanbul University

Curated by ChEMBL


Assay Description
Inhibition of hemagglutinin in Influenza A virus (A/X-31(H3N2)) infected in chicken red blood cells assessed as inhibition of hemolysis preincubated ...


Bioorg Med Chem 20: 7155-9 (2012)


Article DOI: 10.1016/j.bmc.2012.09.064
BindingDB Entry DOI: 10.7270/Q28W3FFD
More data for this
Ligand-Target Pair
Hemagglutinin


(Influenza A virus (strain A/Aichi/2/1968 H3N2))
BDBM50360450
PNG
(CHEMBL1934618)
Show SMILES CCCCCCCCCCCCS[C@@]1(C[C@H](O)[C@@H](NC(=O)C=C)[C@@H](O1)[C@H](O)[C@H](O)CO)C(O)=O |r|
Show InChI InChI=1S/C24H43NO8S/c1-3-5-6-7-8-9-10-11-12-13-14-34-24(23(31)32)15-17(27)20(25-19(29)4-2)22(33-24)21(30)18(28)16-26/h4,17-18,20-22,26-28,30H,2-3,5-16H2,1H3,(H,25,29)(H,31,32)/t17-,18+,20+,21+,22+,24-/m0/s1
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n/an/a 3.90E+3n/an/an/an/an/an/a



Saitama University

Curated by ChEMBL


Assay Description
Inhibition of Human influenza virus A/Aichi/2/68 (H3N2) hemagglutinin activity in chicken erythrocytes after 1 hr


Bioorg Med Chem 20: 446-54 (2011)


Article DOI: 10.1016/j.bmc.2011.10.064
BindingDB Entry DOI: 10.7270/Q2SN09CZ
More data for this
Ligand-Target Pair
Hemagglutinin


(Influenza A virus (strain swl A/California/04/2009...)
BDBM247020
PNG
(US9701638, 11)
Show SMILES Oc1cc2cccc(-c3ccc(F)cc3)c2[nH]c1=O
Show InChI InChI=1S/C15H10FNO2/c16-11-6-4-9(5-7-11)12-3-1-2-10-8-13(18)15(19)17-14(10)12/h1-8,18H,(H,17,19)
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n/an/a 4.70E+3n/an/an/an/a7.5n/a



Rutgers, The State University of New Jersey

US Patent


Assay Description
The PAN domain has been shown to cleave ssRNA as well as ssDNA. To demonstrate the inhibition of endonuclease cleavage by PAN, a high throughput assa...


US Patent US9701638 (2017)


BindingDB Entry DOI: 10.7270/Q2XS5XDC
More data for this
Ligand-Target Pair
Hemagglutinin


(Influenza B virus (B/Victoria/70))
BDBM5020
PNG
((1S,3R,4R)-3-carbamimidamido-4-[(1S)-1-acetamidope...)
Show SMILES [H][C@@](CCCC)(NC(C)=O)[C@@H]1C[C@@H](C[C@H]1N=C(N)N)C(O)=O |r|
Show InChI InChI=1S/C14H26N4O3/c1-3-4-5-11(17-8(2)19)10-6-9(13(20)21)7-12(10)18-14(15)16/h9-12H,3-7H2,1-2H3,(H,17,19)(H,20,21)(H4,15,16,18)/t9-,10-,11-,12+/m0/s1
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n/an/a 5.29E+3n/an/an/an/a6.537



BioCryst Pharmaceuticals, Inc.



Assay Description
A standard fluorimetric assay was used to measure influenza virus neuraminidase activity. The substrate 2 -(4-methylumbelliferyl)-alpha-D-acetylneura...


J Med Chem 44: 4379-92 (2001)


Article DOI: 10.1021/jm010277p
BindingDB Entry DOI: 10.7270/Q2GX48RZ
More data for this
Ligand-Target Pair
Hemagglutinin


(Influenza A virus (strain A/Aichi/2/1968 H3N2))
BDBM535848
PNG
(US11241393, Sil 3)
Show SMILES CCCCCCCCCCCC[Si](C)(C)CCOC1OC(CO)C(O)C(O)C1O
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n/an/a 6.60E+3n/an/an/an/an/an/a


TBA

Assay Description
The cytopathic effect (CPE) inhibition test is used for measuring the antiviral effect. Monolayer cells in 96-well plates are inoculated with 0.1 ml ...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2MW2MBV
More data for this
Ligand-Target Pair
Hemagglutinin


(Influenza A virus (strain A/Aichi/2/1968 H3N2))
BDBM535847
PNG
(US11241393, Sil 2)
Show SMILES CCCCCCCCCC[Si](C)(C)CCOC1OC(CO)C(O)C(O)C1O
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n/an/a 7.38E+3n/an/an/an/an/an/a


TBA

Assay Description
The cytopathic effect (CPE) inhibition test is used for measuring the antiviral effect. Monolayer cells in 96-well plates are inoculated with 0.1 ml ...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2MW2MBV
More data for this
Ligand-Target Pair
Hemagglutinin


(Influenza A virus (strain swl A/California/04/2009...)
BDBM247013
PNG
(US9701638, 4)
Show SMILES Oc1cc2cc(Br)ccc2[nH]c1=O
Show InChI InChI=1S/C9H6BrNO2/c10-6-1-2-7-5(3-6)4-8(12)9(13)11-7/h1-4,12H,(H,11,13)
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n/an/a 7.40E+3n/an/an/an/a7.5n/a



Rutgers, The State University of New Jersey

US Patent


Assay Description
The PAN domain has been shown to cleave ssRNA as well as ssDNA. To demonstrate the inhibition of endonuclease cleavage by PAN, a high throughput assa...


US Patent US9701638 (2017)


BindingDB Entry DOI: 10.7270/Q2XS5XDC
More data for this
Ligand-Target Pair
Hemagglutinin


(Influenza A virus (strain swl A/California/04/2009...)
BDBM247014
PNG
(US9701638, 5)
Show SMILES Oc1cc2ccc(Br)cc2[nH]c1=O
Show InChI InChI=1S/C9H6BrNO2/c10-6-2-1-5-3-8(12)9(13)11-7(5)4-6/h1-4,12H,(H,11,13)
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n/an/a 7.60E+3n/an/an/an/a7.5n/a



Rutgers, The State University of New Jersey

US Patent


Assay Description
The PAN domain has been shown to cleave ssRNA as well as ssDNA. To demonstrate the inhibition of endonuclease cleavage by PAN, a high throughput assa...


US Patent US9701638 (2017)


BindingDB Entry DOI: 10.7270/Q2XS5XDC
More data for this
Ligand-Target Pair
Hemagglutinin


(Influenza A virus (strain A/Puerto Rico/8/1934 H1N...)
BDBM50360450
PNG
(CHEMBL1934618)
Show SMILES CCCCCCCCCCCCS[C@@]1(C[C@H](O)[C@@H](NC(=O)C=C)[C@@H](O1)[C@H](O)[C@H](O)CO)C(O)=O |r|
Show InChI InChI=1S/C24H43NO8S/c1-3-5-6-7-8-9-10-11-12-13-14-34-24(23(31)32)15-17(27)20(25-19(29)4-2)22(33-24)21(30)18(28)16-26/h4,17-18,20-22,26-28,30H,2-3,5-16H2,1H3,(H,25,29)(H,31,32)/t17-,18+,20+,21+,22+,24-/m0/s1
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n/an/a 7.81E+3n/an/an/an/an/an/a



Saitama University

Curated by ChEMBL


Assay Description
Inhibition of Human influenza virus A/PR/8/34 (H1N1) hemagglutinin activity in chicken erythrocytes after 1 hr


Bioorg Med Chem 20: 446-54 (2011)


Article DOI: 10.1016/j.bmc.2011.10.064
BindingDB Entry DOI: 10.7270/Q2SN09CZ
More data for this
Ligand-Target Pair
Hemagglutinin


(Influenza A virus (strain A/Aichi/2/1968 H3N2))
BDBM50360452
PNG
(CHEMBL1934620)
Show SMILES CCCCCCCCCCCCS[C@@]1(C[C@H](O)[C@@H](NC(=O)CCCCCNC(=O)C=C)[C@@H](O1)[C@H](O)[C@H](O)CO)C(O)=O |r|
Show InChI InChI=1S/C30H54N2O9S/c1-3-5-6-7-8-9-10-11-12-16-19-42-30(29(39)40)20-22(34)26(28(41-30)27(38)23(35)21-33)32-25(37)17-14-13-15-18-31-24(36)4-2/h4,22-23,26-28,33-35,38H,2-3,5-21H2,1H3,(H,31,36)(H,32,37)(H,39,40)/t22-,23+,26+,27+,28+,30-/m0/s1
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n/an/a 7.81E+3n/an/an/an/an/an/a



Saitama University

Curated by ChEMBL


Assay Description
Inhibition of Human influenza virus A/Aichi/2/68 (H3N2) hemagglutinin activity in chicken erythrocytes after 1 hr


Bioorg Med Chem 20: 446-54 (2011)


Article DOI: 10.1016/j.bmc.2011.10.064
BindingDB Entry DOI: 10.7270/Q2SN09CZ
More data for this
Ligand-Target Pair
Hemagglutinin


(Influenza A virus (strain A/Puerto Rico/8/1934 H1N...)
BDBM50360452
PNG
(CHEMBL1934620)
Show SMILES CCCCCCCCCCCCS[C@@]1(C[C@H](O)[C@@H](NC(=O)CCCCCNC(=O)C=C)[C@@H](O1)[C@H](O)[C@H](O)CO)C(O)=O |r|
Show InChI InChI=1S/C30H54N2O9S/c1-3-5-6-7-8-9-10-11-12-16-19-42-30(29(39)40)20-22(34)26(28(41-30)27(38)23(35)21-33)32-25(37)17-14-13-15-18-31-24(36)4-2/h4,22-23,26-28,33-35,38H,2-3,5-21H2,1H3,(H,31,36)(H,32,37)(H,39,40)/t22-,23+,26+,27+,28+,30-/m0/s1
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n/an/a 7.81E+3n/an/an/an/an/an/a



Saitama University

Curated by ChEMBL


Assay Description
Inhibition of Human influenza virus A/PR/8/34 (H1N1) hemagglutinin activity in chicken erythrocytes after 1 hr


Bioorg Med Chem 20: 446-54 (2011)


Article DOI: 10.1016/j.bmc.2011.10.064
BindingDB Entry DOI: 10.7270/Q2SN09CZ
More data for this
Ligand-Target Pair
Hemagglutinin


(Influenza A virus (strain A/Aichi/2/1968 H3N2))
BDBM535849
PNG
(US11241393, Sil 25)
Show SMILES CCCCCCCCCCCC(=O)O[Si](OC(=O)CCCCCCCCCCC)(c1ccccc1)c1ccccc1
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n/an/a 9.60E+3n/an/an/an/an/an/a


TBA

Assay Description
The cytopathic effect (CPE) inhibition test is used for measuring the antiviral effect. Monolayer cells in 96-well plates are inoculated with 0.1 ml ...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2MW2MBV
More data for this
Ligand-Target Pair
Hemagglutinin


(Influenza A virus (strain swl A/California/04/2009...)
BDBM247015
PNG
(US9701638, 6)
Show SMILES Oc1cc2cccc(Br)c2[nH]c1=O
Show InChI InChI=1S/C9H6BrNO2/c10-6-3-1-2-5-4-7(12)9(13)11-8(5)6/h1-4,12H,(H,11,13)
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n/an/a 1.06E+4n/an/an/an/a7.5n/a



Rutgers, The State University of New Jersey

US Patent


Assay Description
The PAN domain has been shown to cleave ssRNA as well as ssDNA. To demonstrate the inhibition of endonuclease cleavage by PAN, a high throughput assa...


US Patent US9701638 (2017)


BindingDB Entry DOI: 10.7270/Q2XS5XDC
More data for this
Ligand-Target Pair
Hemagglutinin


(Influenza A virus (strain swl A/California/04/2009...)
BDBM247016
PNG
(US9701638, 7)
Show SMILES Oc1c(-c2ccc(F)cc2)c2ccccc2[nH]c1=O
Show InChI InChI=1S/C15H10FNO2/c16-10-7-5-9(6-8-10)13-11-3-1-2-4-12(11)17-15(19)14(13)18/h1-8,18H,(H,17,19)
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n/an/a 1.08E+4n/an/an/an/a7.5n/a



Rutgers, The State University of New Jersey

US Patent


Assay Description
The PAN domain has been shown to cleave ssRNA as well as ssDNA. To demonstrate the inhibition of endonuclease cleavage by PAN, a high throughput assa...


US Patent US9701638 (2017)


BindingDB Entry DOI: 10.7270/Q2XS5XDC
More data for this
Ligand-Target Pair
Hemagglutinin


(Influenza A virus (strain A/Puerto Rico/8/1934 H1N...)
BDBM50551836
PNG
(CHEMBL3288937)
Show SMILES COC(=O)C[C@H](NC(=O)OC(C)(C)C)C(=O)N(Cc1ccc(F)cc1)C1(CCN(Cc2ccccc2)CC1)C(=O)NCc1ccccc1 |r|
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n/an/a 1.20E+4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Influenza A virus (A/PR 8/34 (H1N1)) hemagglutinin transfected in human HeLa cells assessed as reduction in low pH-indued polykaryon fo...


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112223
BindingDB Entry DOI: 10.7270/Q28919GK
More data for this
Ligand-Target Pair
Hemagglutinin


(Influenza A virus (strain swl A/California/04/2009...)
BDBM247012
PNG
(US9701638, 3)
Show SMILES Oc1cc2c(Br)cccc2[nH]c1=O
Show InChI InChI=1S/C9H6BrNO2/c10-6-2-1-3-7-5(6)4-8(12)9(13)11-7/h1-4,12H,(H,11,13)
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n/an/a 1.22E+4n/an/an/an/a7.5n/a



Rutgers, The State University of New Jersey

US Patent


Assay Description
The PAN domain has been shown to cleave ssRNA as well as ssDNA. To demonstrate the inhibition of endonuclease cleavage by PAN, a high throughput assa...


US Patent US9701638 (2017)


BindingDB Entry DOI: 10.7270/Q2XS5XDC
More data for this
Ligand-Target Pair
Hemagglutinin


(Influenza A virus (strain swl A/California/04/2009...)
BDBM247025
PNG
(US9701638, 16)
Show SMILES Cc1c(O)c(=O)[nH]c2cc(ccc12)-c1ccc(F)cc1
Show InChI InChI=1S/C16H12FNO2/c1-9-13-7-4-11(10-2-5-12(17)6-3-10)8-14(13)18-16(20)15(9)19/h2-8,19H,1H3,(H,18,20)
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n/an/a 1.32E+4n/an/an/an/a7.5n/a



Rutgers, The State University of New Jersey

US Patent


Assay Description
The PAN domain has been shown to cleave ssRNA as well as ssDNA. To demonstrate the inhibition of endonuclease cleavage by PAN, a high throughput assa...


US Patent US9701638 (2017)


BindingDB Entry DOI: 10.7270/Q2XS5XDC
More data for this
Ligand-Target Pair
Hemagglutinin


(Influenza A virus (strain swl A/California/04/2009...)
BDBM247022
PNG
(US9701638, 13)
Show SMILES Oc1c(-c2ccccc2)c2ccccc2[nH]c1=O
Show InChI InChI=1S/C15H11NO2/c17-14-13(10-6-2-1-3-7-10)11-8-4-5-9-12(11)16-15(14)18/h1-9,17H,(H,16,18)
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n/an/a>2.00E+4n/an/an/an/a7.5n/a



Rutgers, The State University of New Jersey

US Patent


Assay Description
The PAN domain has been shown to cleave ssRNA as well as ssDNA. To demonstrate the inhibition of endonuclease cleavage by PAN, a high throughput assa...


US Patent US9701638 (2017)


BindingDB Entry DOI: 10.7270/Q2XS5XDC
More data for this
Ligand-Target Pair
Hemagglutinin


(Influenza A virus (strain swl A/California/04/2009...)
BDBM31148
PNG
(3-hydroxyquinolin-2(1H)-one, 2 | US9701638, 1)
Show SMILES Oc1cc2ccccc2[nH]c1=O
Show InChI InChI=1S/C9H7NO2/c11-8-5-6-3-1-2-4-7(6)10-9(8)12/h1-5,11H,(H,10,12)
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US Patent
n/an/a 2.40E+4n/an/an/an/a7.5n/a



Rutgers, The State University of New Jersey

US Patent


Assay Description
The PAN domain has been shown to cleave ssRNA as well as ssDNA. To demonstrate the inhibition of endonuclease cleavage by PAN, a high throughput assa...


US Patent US9701638 (2017)


BindingDB Entry DOI: 10.7270/Q2XS5XDC
More data for this
Ligand-Target Pair
Hemagglutinin


(Influenza B virus (B/Victoria/70))
BDBM5017
PNG
((1R,3R,4S)-3-(Acetylamino-methyl)-4-guanidino-cycl...)
Show SMILES [#6]-[#6](=O)-[#7]-[#6]-[#6@H]-1-[#6]-[#6@H](-[#6]-[#6@@H]-1\[#7]=[#6](\[#7])-[#7])-[#6](-[#8])=O |r|
Show InChI InChI=1S/C10H18N4O3/c1-5(15)13-4-7-2-6(9(16)17)3-8(7)14-10(11)12/h6-8H,2-4H2,1H3,(H,13,15)(H,16,17)(H4,11,12,14)/t6-,7-,8+/m1/s1
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n/an/a 2.67E+4n/an/an/an/a6.537



BioCryst Pharmaceuticals, Inc.



Assay Description
A standard fluorimetric assay was used to measure influenza virus neuraminidase activity. The substrate 2 -(4-methylumbelliferyl)-alpha-D-acetylneura...


J Med Chem 44: 4379-92 (2001)


Article DOI: 10.1021/jm010277p
BindingDB Entry DOI: 10.7270/Q2GX48RZ
More data for this
Ligand-Target Pair
Hemagglutinin


(Influenza A virus (strain swl A/California/04/2009...)
BDBM247011
PNG
(US9701638, 2)
Show SMILES Oc1c(Br)c2ccccc2[nH]c1=O
Show InChI InChI=1S/C9H6BrNO2/c10-7-5-3-1-2-4-6(5)11-9(13)8(7)12/h1-4,12H,(H,11,13)
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n/an/a 5.30E+4n/an/an/an/a7.5n/a



Rutgers, The State University of New Jersey

US Patent


Assay Description
The PAN domain has been shown to cleave ssRNA as well as ssDNA. To demonstrate the inhibition of endonuclease cleavage by PAN, a high throughput assa...


US Patent US9701638 (2017)


BindingDB Entry DOI: 10.7270/Q2XS5XDC
More data for this
Ligand-Target Pair
Hemagglutinin


(Influenza A virus (strain swl A/California/04/2009...)
BDBM31169
PNG
(3-hydroxyquinolin-2(1H)-one, 23 | US9701638, 14)
Show SMILES Cc1c(O)c(=O)[nH]c2ccccc12
Show InChI InChI=1S/C10H9NO2/c1-6-7-4-2-3-5-8(7)11-10(13)9(6)12/h2-5,12H,1H3,(H,11,13)
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n/an/a>1.00E+5n/an/an/an/a7.5n/a



Rutgers, The State University of New Jersey

US Patent


Assay Description
The PAN domain has been shown to cleave ssRNA as well as ssDNA. To demonstrate the inhibition of endonuclease cleavage by PAN, a high throughput assa...


US Patent US9701638 (2017)


BindingDB Entry DOI: 10.7270/Q2XS5XDC
More data for this
Ligand-Target Pair
Hemagglutinin


(Influenza A virus (strain A/Aichi/2/1968 H3N2))
BDBM50360451
PNG
(CHEMBL1934619)
Show SMILES OC[C@@H](O)[C@@H](O)[C@@H]1OC(O)(C[C@H](O)[C@H]1NC(=O)C=C)C(O)=O |r|
Show InChI InChI=1S/C12H19NO9/c1-2-7(17)13-8-5(15)3-12(21,11(19)20)22-10(8)9(18)6(16)4-14/h2,5-6,8-10,14-16,18,21H,1,3-4H2,(H,13,17)(H,19,20)/t5-,6+,8+,9+,10+,12?/m0/s1
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n/an/a>2.50E+5n/an/an/an/an/an/a



Saitama University

Curated by ChEMBL


Assay Description
Inhibition of Human influenza virus A/Aichi/2/68 (H3N2) hemagglutinin activity in chicken erythrocytes after 1 hr


Bioorg Med Chem 20: 446-54 (2011)


Article DOI: 10.1016/j.bmc.2011.10.064
BindingDB Entry DOI: 10.7270/Q2SN09CZ
More data for this
Ligand-Target Pair
Hemagglutinin


(Influenza A virus (strain A/Puerto Rico/8/1934 H1N...)
BDBM50360451
PNG
(CHEMBL1934619)
Show SMILES OC[C@@H](O)[C@@H](O)[C@@H]1OC(O)(C[C@H](O)[C@H]1NC(=O)C=C)C(O)=O |r|
Show InChI InChI=1S/C12H19NO9/c1-2-7(17)13-8-5(15)3-12(21,11(19)20)22-10(8)9(18)6(16)4-14/h2,5-6,8-10,14-16,18,21H,1,3-4H2,(H,13,17)(H,19,20)/t5-,6+,8+,9+,10+,12?/m0/s1
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Saitama University

Curated by ChEMBL


Assay Description
Inhibition of Human influenza virus A/PR/8/34 (H1N1) hemagglutinin activity in chicken erythrocytes after 1 hr


Bioorg Med Chem 20: 446-54 (2011)


Article DOI: 10.1016/j.bmc.2011.10.064
BindingDB Entry DOI: 10.7270/Q2SN09CZ
More data for this
Ligand-Target Pair
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