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Compile Data Set for Download or QSAR

Found 27 hits with Last Name = 'yang' and Initial = 'as'   
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
Beta-hexosaminidase subunit beta (Hex B)


(Homo sapiens (Human))
BDBM36548
PNG
(N-[1-(7-{bis[(4-methoxyphenyl)methyl]amino}heptyl)...)
Show SMILES COc1ccc(CN(CCCCCCCN2CC(NC(C)=O)C(O)C(O)C2CO)Cc2ccc(OC)cc2)cc1
Show InChI InChI=1S/C31H47N3O6/c1-23(36)32-28-21-34(29(22-35)31(38)30(28)37)18-8-6-4-5-7-17-33(19-24-9-13-26(39-2)14-10-24)20-25-11-15-27(40-3)16-12-25/h9-16,28-31,35,37-38H,4-8,17-22H2,1-3H3,(H,32,36)
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0.690 -53.2n/an/an/an/an/a4.2530



Academia Sinica



Assay Description
Enzyme inhibition activity assay using 4-methylumbelliferyl N-acetylglucosamine (MUG) as substrate.


ACS Chem Biol 5: 489-97 (2010)


Article DOI: 10.1021/cb100011u
BindingDB Entry DOI: 10.7270/Q2JQ0ZCB
More data for this
Ligand-Target Pair
Beta-hexosaminidase subunit beta (Hex B)


(Homo sapiens (Human))
BDBM36547
PNG
(N-[4,5-dihydroxy-6-(hydroxymethyl)-1-(7-{[(4-metho...)
Show SMILES COc1ccc(CNCCCCCCCN2CC(NC(C)=O)C(O)C(O)C2CO)cc1
Show InChI InChI=1S/C23H39N3O5/c1-17(28)25-20-15-26(21(16-27)23(30)22(20)29)13-7-5-3-4-6-12-24-14-18-8-10-19(31-2)11-9-18/h8-11,20-24,27,29-30H,3-7,12-16H2,1-2H3,(H,25,28)
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1.20 -51.8n/an/an/an/an/a4.2530



Academia Sinica



Assay Description
Enzyme inhibition activity assay using 4-methylumbelliferyl N-acetylglucosamine (MUG) as substrate.


ACS Chem Biol 5: 489-97 (2010)


Article DOI: 10.1021/cb100011u
BindingDB Entry DOI: 10.7270/Q2JQ0ZCB
More data for this
Ligand-Target Pair
Beta-hexosaminidase subunit beta (Hex B)


(Homo sapiens (Human))
BDBM36546
PNG
(N-[1-(7-aminoheptyl)-4,5-dihydroxy-6-(hydroxymethy...)
Show SMILES CC(=O)NC1CN(CCCCCCCN)C(CO)C(O)C1O
Show InChI InChI=1S/C15H31N3O4/c1-11(20)17-12-9-18(8-6-4-2-3-5-7-16)13(10-19)15(22)14(12)21/h12-15,19,21-22H,2-10,16H2,1H3,(H,17,20)
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2.10 -50.4n/an/an/an/an/a4.2530



Academia Sinica



Assay Description
Enzyme inhibition activity assay using 4-methylumbelliferyl N-acetylglucosamine (MUG) as substrate.


ACS Chem Biol 5: 489-97 (2010)


Article DOI: 10.1021/cb100011u
BindingDB Entry DOI: 10.7270/Q2JQ0ZCB
More data for this
Ligand-Target Pair
Beta-hexosaminidase subunit beta (Hex B)


(Homo sapiens (Human))
BDBM36549
PNG
(N-{7-[5-acetamido-3,4-dihydroxy-2-(hydroxymethyl)p...)
Show SMILES CC(=O)NC1CN(CCCCCCCNC(=O)CCCCC2SCC3NC(=O)NC23)C(CO)C(O)C1O
Show InChI InChI=1S/C25H45N5O6S/c1-16(32)27-17-13-30(19(14-31)24(35)23(17)34)12-8-4-2-3-7-11-26-21(33)10-6-5-9-20-22-18(15-37-20)28-25(36)29-22/h17-20,22-24,31,34-35H,2-15H2,1H3,(H,26,33)(H,27,32)(H2,28,29,36)
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26.7 -44.0n/an/an/an/an/a4.2530



Academia Sinica



Assay Description
Enzyme inhibition activity assay using 4-methylumbelliferyl N-acetylglucosamine (MUG) as substrate.


ACS Chem Biol 5: 489-97 (2010)


Article DOI: 10.1021/cb100011u
BindingDB Entry DOI: 10.7270/Q2JQ0ZCB
More data for this
Ligand-Target Pair
Beta-hexosaminidase subunit beta (Hex B)


(Homo sapiens (Human))
BDBM50182804
PNG
(2-ACETAMIDO-1,2-DIDEOXYNOJIRMYCIN | CHEMBL382689 |...)
Show SMILES CC(=O)N[C@H]1CN[C@H](CO)[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C8H16N2O4/c1-4(12)10-5-2-9-6(3-11)8(14)7(5)13/h5-9,11,13-14H,2-3H2,1H3,(H,10,12)/t5-,6+,7+,8+/m0/s1
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540 -36.4n/an/an/an/an/a4.2530



Academia Sinica



Assay Description
Enzyme inhibition activity assay using 4-methylumbelliferyl N-acetylglucosamine (MUG) as substrate.


ACS Chem Biol 5: 489-97 (2010)


Article DOI: 10.1021/cb100011u
BindingDB Entry DOI: 10.7270/Q2JQ0ZCB
More data for this
Ligand-Target Pair
Beta-hexosaminidase subunit beta (Hex B)


(Homo sapiens (Human))
BDBM36550
PNG
(N-[1-(7-azidoheptyl)-4,5-dihydroxy-6-(hydroxymethy...)
Show SMILES CC(=O)NC1CN(CCCCCCCN=[N]#N)C(CO)C(O)C1O
Show InChI InChI=1S/C15H29N5O4/c1-11(22)18-12-9-20(13(10-21)15(24)14(12)23)8-6-4-2-3-5-7-17-19-16/h12-15,21,23-24H,2-10H2,1H3,(H,18,22)
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1.70E+3 -33.5n/an/an/an/an/a4.2530



Academia Sinica



Assay Description
Enzyme inhibition activity assay using 4-methylumbelliferyl N-acetylglucosamine (MUG) as substrate.


ACS Chem Biol 5: 489-97 (2010)


Article DOI: 10.1021/cb100011u
BindingDB Entry DOI: 10.7270/Q2JQ0ZCB
More data for this
Ligand-Target Pair
N-acetyl-beta-D-glucosaminidase (O-GlcNAcase)


(Homo sapiens (Human))
BDBM50182804
PNG
(2-ACETAMIDO-1,2-DIDEOXYNOJIRMYCIN | CHEMBL382689 |...)
Show SMILES CC(=O)N[C@H]1CN[C@H](CO)[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C8H16N2O4/c1-4(12)10-5-2-9-6(3-11)8(14)7(5)13/h5-9,11,13-14H,2-3H2,1H3,(H,10,12)/t5-,6+,7+,8+/m0/s1
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2.36E+4 -26.9n/an/an/an/an/a4.2530



Academia Sinica



Assay Description
Enzyme inhibition activity assay using 4-methylumbelliferyl N-acetylglucosamine (MUG) as substrate.


ACS Chem Biol 5: 489-97 (2010)


Article DOI: 10.1021/cb100011u
BindingDB Entry DOI: 10.7270/Q2JQ0ZCB
More data for this
Ligand-Target Pair
N-acetyl-beta-D-glucosaminidase (O-GlcNAcase)


(Homo sapiens (Human))
BDBM36547
PNG
(N-[4,5-dihydroxy-6-(hydroxymethyl)-1-(7-{[(4-metho...)
Show SMILES COc1ccc(CNCCCCCCCN2CC(NC(C)=O)C(O)C(O)C2CO)cc1
Show InChI InChI=1S/C23H39N3O5/c1-17(28)25-20-15-26(21(16-27)23(30)22(20)29)13-7-5-3-4-6-12-24-14-18-8-10-19(31-2)11-9-18/h8-11,20-24,27,29-30H,3-7,12-16H2,1-2H3,(H,25,28)
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1.02E+5 -23.2n/an/an/an/an/a4.2530



Academia Sinica



Assay Description
Enzyme inhibition activity assay using 4-methylumbelliferyl N-acetylglucosamine (MUG) as substrate.


ACS Chem Biol 5: 489-97 (2010)


Article DOI: 10.1021/cb100011u
BindingDB Entry DOI: 10.7270/Q2JQ0ZCB
More data for this
Ligand-Target Pair
N-acetyl-beta-D-glucosaminidase (O-GlcNAcase)


(Homo sapiens (Human))
BDBM36546
PNG
(N-[1-(7-aminoheptyl)-4,5-dihydroxy-6-(hydroxymethy...)
Show SMILES CC(=O)NC1CN(CCCCCCCN)C(CO)C(O)C1O
Show InChI InChI=1S/C15H31N3O4/c1-11(20)17-12-9-18(8-6-4-2-3-5-7-16)13(10-19)15(22)14(12)21/h12-15,19,21-22H,2-10,16H2,1H3,(H,17,20)
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1.08E+5 -23.0n/an/an/an/an/a4.2530



Academia Sinica



Assay Description
Enzyme inhibition activity assay using 4-methylumbelliferyl N-acetylglucosamine (MUG) as substrate.


ACS Chem Biol 5: 489-97 (2010)


Article DOI: 10.1021/cb100011u
BindingDB Entry DOI: 10.7270/Q2JQ0ZCB
More data for this
Ligand-Target Pair
N-acetyl-beta-D-glucosaminidase (O-GlcNAcase)


(Homo sapiens (Human))
BDBM36549
PNG
(N-{7-[5-acetamido-3,4-dihydroxy-2-(hydroxymethyl)p...)
Show SMILES CC(=O)NC1CN(CCCCCCCNC(=O)CCCCC2SCC3NC(=O)NC23)C(CO)C(O)C1O
Show InChI InChI=1S/C25H45N5O6S/c1-16(32)27-17-13-30(19(14-31)24(35)23(17)34)12-8-4-2-3-7-11-26-21(33)10-6-5-9-20-22-18(15-37-20)28-25(36)29-22/h17-20,22-24,31,34-35H,2-15H2,1H3,(H,26,33)(H,27,32)(H2,28,29,36)
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1.45E+5 -22.3n/an/an/an/an/a4.2530



Academia Sinica



Assay Description
Enzyme inhibition activity assay using 4-methylumbelliferyl N-acetylglucosamine (MUG) as substrate.


ACS Chem Biol 5: 489-97 (2010)


Article DOI: 10.1021/cb100011u
BindingDB Entry DOI: 10.7270/Q2JQ0ZCB
More data for this
Ligand-Target Pair
N-acetyl-beta-D-glucosaminidase (O-GlcNAcase)


(Homo sapiens (Human))
BDBM36550
PNG
(N-[1-(7-azidoheptyl)-4,5-dihydroxy-6-(hydroxymethy...)
Show SMILES CC(=O)NC1CN(CCCCCCCN=[N]#N)C(CO)C(O)C1O
Show InChI InChI=1S/C15H29N5O4/c1-11(22)18-12-9-20(13(10-21)15(24)14(12)23)8-6-4-2-3-5-7-17-19-16/h12-15,21,23-24H,2-10H2,1H3,(H,18,22)
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1.55E+5 -22.1n/an/an/an/an/a4.2530



Academia Sinica



Assay Description
Enzyme inhibition activity assay using 4-methylumbelliferyl N-acetylglucosamine (MUG) as substrate.


ACS Chem Biol 5: 489-97 (2010)


Article DOI: 10.1021/cb100011u
BindingDB Entry DOI: 10.7270/Q2JQ0ZCB
More data for this
Ligand-Target Pair
N-acetyl-beta-D-glucosaminidase (O-GlcNAcase)


(Homo sapiens (Human))
BDBM36548
PNG
(N-[1-(7-{bis[(4-methoxyphenyl)methyl]amino}heptyl)...)
Show SMILES COc1ccc(CN(CCCCCCCN2CC(NC(C)=O)C(O)C(O)C2CO)Cc2ccc(OC)cc2)cc1
Show InChI InChI=1S/C31H47N3O6/c1-23(36)32-28-21-34(29(22-35)31(38)30(28)37)18-8-6-4-5-7-17-33(19-24-9-13-26(39-2)14-10-24)20-25-11-15-27(40-3)16-12-25/h9-16,28-31,35,37-38H,4-8,17-22H2,1-3H3,(H,32,36)
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1.76E+5 -21.8n/an/an/an/an/a4.2530



Academia Sinica



Assay Description
Enzyme inhibition activity assay using 4-methylumbelliferyl N-acetylglucosamine (MUG) as substrate.


ACS Chem Biol 5: 489-97 (2010)


Article DOI: 10.1021/cb100011u
BindingDB Entry DOI: 10.7270/Q2JQ0ZCB
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)
BDBM50330326
PNG
((4S,5R,6R)-5-Acetylamino-4-guanidino-6-((1R,3R)-1,...)
Show SMILES [#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 4n/an/an/an/an/an/a



National Taiwan University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus A/WSN/1933(H1N1) neuraminidase


Bioorg Med Chem 18: 4074-84 (2010)


Article DOI: 10.1016/j.bmc.2010.04.010
BindingDB Entry DOI: 10.7270/Q2WD41KC
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)
BDBM50320770
PNG
(5-Acetamido-2,6-anhydro-4-[N-(3-piperazinocarbonyl...)
Show SMILES CC(=O)N[C@H]1[C@@H](OC(=C[C@@H]1N(CCCC(=O)N1CCNCC1)C(N)=N)C(O)=O)[C@H](O)[C@H](O)CO |r,c:7|
Show InChI InChI=1S/C20H34N6O8/c1-11(28)24-16-12(9-14(19(32)33)34-18(16)17(31)13(29)10-27)26(20(21)22)6-2-3-15(30)25-7-4-23-5-8-25/h9,12-13,16-18,23,27,29,31H,2-8,10H2,1H3,(H3,21,22)(H,24,28)(H,32,33)/t12-,13+,16+,17+,18+/m0/s1
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n/an/a 2.15E+3n/an/an/an/an/an/a



National Taiwan University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus A/WSN/1933(H1N1) neuraminidase


Bioorg Med Chem 18: 4074-84 (2010)


Article DOI: 10.1016/j.bmc.2010.04.010
BindingDB Entry DOI: 10.7270/Q2WD41KC
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)
BDBM50320769
PNG
(5-Acetamido-2,6-anhydro-4-{N-[3-(4-methylpiperazin...)
Show SMILES CN1CCN(CC1)C(=O)CCCN([C@H]1C=C(O[C@@H]([C@H](O)[C@H](O)CO)[C@@H]1NC(C)=O)C(O)=O)C(N)=N |r,c:15|
Show InChI InChI=1S/C21H36N6O8/c1-12(29)24-17-13(10-15(20(33)34)35-19(17)18(32)14(30)11-28)27(21(22)23)5-3-4-16(31)26-8-6-25(2)7-9-26/h10,13-14,17-19,28,30,32H,3-9,11H2,1-2H3,(H3,22,23)(H,24,29)(H,33,34)/t13-,14+,17+,18+,19+/m0/s1
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n/an/a 6.50E+3n/an/an/an/an/an/a



National Taiwan University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus A/WSN/1933(H1N1) neuraminidase


Bioorg Med Chem 18: 4074-84 (2010)


Article DOI: 10.1016/j.bmc.2010.04.010
BindingDB Entry DOI: 10.7270/Q2WD41KC
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)
BDBM50320771
PNG
(5-Acetamido-2,6-anhydro-4-[N-(3-carboxypropyl)guan...)
Show SMILES CC(=O)N[C@H]1[C@@H](OC(=C[C@@H]1N(CCCC(O)=O)C(N)=N)C(O)=O)[C@H](O)[C@H](O)CO |r,c:7|
Show InChI InChI=1S/C16H26N4O9/c1-7(22)19-12-8(20(16(17)18)4-2-3-11(24)25)5-10(15(27)28)29-14(12)13(26)9(23)6-21/h5,8-9,12-14,21,23,26H,2-4,6H2,1H3,(H3,17,18)(H,19,22)(H,24,25)(H,27,28)/t8-,9+,12+,13+,14+/m0/s1
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n/an/a 7.12E+3n/an/an/an/an/an/a



National Taiwan University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus A/WSN/1933(H1N1) neuraminidase


Bioorg Med Chem 18: 4074-84 (2010)


Article DOI: 10.1016/j.bmc.2010.04.010
BindingDB Entry DOI: 10.7270/Q2WD41KC
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)
BDBM50320767
PNG
(5-Acetamido-2,6-anhydro-4-{N-[3-(peperidinocarbony...)
Show SMILES CC(=O)N[C@H]1[C@@H](OC(=C[C@@H]1N(CCCC(=O)N1CCCCC1)C(N)=N)C(O)=O)[C@H](O)[C@H](O)CO |r,c:7|
Show InChI InChI=1S/C21H35N5O8/c1-12(28)24-17-13(10-15(20(32)33)34-19(17)18(31)14(29)11-27)26(21(22)23)9-5-6-16(30)25-7-3-2-4-8-25/h10,13-14,17-19,27,29,31H,2-9,11H2,1H3,(H3,22,23)(H,24,28)(H,32,33)/t13-,14+,17+,18+,19+/m0/s1
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n/an/a 2.31E+4n/an/an/an/an/an/a



National Taiwan University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus A/WSN/1933(H1N1) neuraminidase


Bioorg Med Chem 18: 4074-84 (2010)


Article DOI: 10.1016/j.bmc.2010.04.010
BindingDB Entry DOI: 10.7270/Q2WD41KC
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)
BDBM50320768
PNG
(5-Acetamido-2,6-anhydro-4-{N-[3-(morpholinocarbony...)
Show SMILES CC(=O)N[C@H]1[C@@H](OC(=C[C@@H]1N(CCCC(=O)N1CCOCC1)C(N)=N)C(O)=O)[C@H](O)[C@H](O)CO |r,c:7|
Show InChI InChI=1S/C20H33N5O9/c1-11(27)23-16-12(9-14(19(31)32)34-18(16)17(30)13(28)10-26)25(20(21)22)4-2-3-15(29)24-5-7-33-8-6-24/h9,12-13,16-18,26,28,30H,2-8,10H2,1H3,(H3,21,22)(H,23,27)(H,31,32)/t12-,13+,16+,17+,18+/m0/s1
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n/an/a 3.33E+4n/an/an/an/an/an/a



National Taiwan University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus A/WSN/1933(H1N1) neuraminidase


Bioorg Med Chem 18: 4074-84 (2010)


Article DOI: 10.1016/j.bmc.2010.04.010
BindingDB Entry DOI: 10.7270/Q2WD41KC
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)
BDBM50320764
PNG
(5-Acetamido-2,6-anhydro-4-(3-carboxypropyl)amino-3...)
Show SMILES CC(=O)N[C@@H]1[C@@H](NCCCC(O)=O)C=C(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O |r,c:13|
Show InChI InChI=1S/C15H24N2O9/c1-7(19)17-12-8(16-4-2-3-11(21)22)5-10(15(24)25)26-14(12)13(23)9(20)6-18/h5,8-9,12-14,16,18,20,23H,2-4,6H2,1H3,(H,17,19)(H,21,22)(H,24,25)/t8-,9+,12+,13+,14+/m0/s1
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n/an/a 7.00E+4n/an/an/an/an/an/a



National Taiwan University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus A/WSN/1933(H1N1) neuraminidase


Bioorg Med Chem 18: 4074-84 (2010)


Article DOI: 10.1016/j.bmc.2010.04.010
BindingDB Entry DOI: 10.7270/Q2WD41KC
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)
BDBM50320763
PNG
(5-Acetamido-2,6-anhydro-4-(4-carboxybutyl)amino-3,...)
Show SMILES CC(=O)N[C@@H]1[C@@H](NCCCCC(O)=O)C=C(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O |r,c:14|
Show InChI InChI=1S/C16H26N2O9/c1-8(20)18-13-9(17-5-3-2-4-12(22)23)6-11(16(25)26)27-15(13)14(24)10(21)7-19/h6,9-10,13-15,17,19,21,24H,2-5,7H2,1H3,(H,18,20)(H,22,23)(H,25,26)/t9-,10+,13+,14+,15+/m0/s1
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National Taiwan University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus A/WSN/1933(H1N1) neuraminidase


Bioorg Med Chem 18: 4074-84 (2010)


Article DOI: 10.1016/j.bmc.2010.04.010
BindingDB Entry DOI: 10.7270/Q2WD41KC
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)
BDBM50320775
PNG
(5-Acetamido-2,6-anhydro-4-[N'-(3-aminopropyl)guani...)
Show SMILES CC(=O)N[C@@H]1[C@H](C=C(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O)N=C(N)NCCCN |r,w:20.21,c:6|
Show InChI InChI=1S/C15H27N5O7/c1-7(22)19-11-8(20-15(17)18-4-2-3-16)5-10(14(25)26)27-13(11)12(24)9(23)6-21/h5,8-9,11-13,21,23-24H,2-4,6,16H2,1H3,(H,19,22)(H,25,26)(H3,17,18,20)/t8-,9+,11+,12+,13+/m0/s1
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National Taiwan University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus A/WSN/1933(H1N1) neuraminidase


Bioorg Med Chem 18: 4074-84 (2010)


Article DOI: 10.1016/j.bmc.2010.04.010
BindingDB Entry DOI: 10.7270/Q2WD41KC
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)
BDBM50320776
PNG
(5-Acetamido-2,6-anhydro-4-(4,5-dihydroimidazol-2-y...)
Show SMILES [#6]-[#6](=O)-[#7]-[#6@H]-1-[#6@@H](-[#8]-[#6](=[#6]-[#6@@H]-1\[#7]=[#6]-1\[#7]-[#6]-[#6]-[#7]-1)-[#6](-[#8])=O)-[#6@H](-[#8])-[#6@H](-[#8])-[#6]-[#8] |r,c:7|
Show InChI InChI=1S/C14H22N4O7/c1-6(20)17-10-7(18-14-15-2-3-16-14)4-9(13(23)24)25-12(10)11(22)8(21)5-19/h4,7-8,10-12,19,21-22H,2-3,5H2,1H3,(H,17,20)(H,23,24)(H2,15,16,18)/t7-,8+,10+,11+,12+/m0/s1
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National Taiwan University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus A/WSN/1933(H1N1) neuraminidase


Bioorg Med Chem 18: 4074-84 (2010)


Article DOI: 10.1016/j.bmc.2010.04.010
BindingDB Entry DOI: 10.7270/Q2WD41KC
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)
BDBM50320772
PNG
(5-Acetamido-2,6-anhydro-4-[N-(4-aminobutyl)guanidi...)
Show SMILES CC(=O)N[C@H]1C(OC(=C[C@@H]1N(CCCCN)C(N)=N)C(O)=O)[C@H](O)[C@H](O)CO |r,c:7|
Show InChI InChI=1S/C16H29N5O7/c1-8(23)20-12-9(21(16(18)19)5-3-2-4-17)6-11(15(26)27)28-14(12)13(25)10(24)7-22/h6,9-10,12-14,22,24-25H,2-5,7,17H2,1H3,(H3,18,19)(H,20,23)(H,26,27)/t9-,10+,12+,13+,14?/m0/s1
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National Taiwan University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus A/WSN/1933(H1N1) neuraminidase


Bioorg Med Chem 18: 4074-84 (2010)


Article DOI: 10.1016/j.bmc.2010.04.010
BindingDB Entry DOI: 10.7270/Q2WD41KC
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)
BDBM50320773
PNG
(5-Acetamido-2,6-anhydro-4-[N-(3-aminopropyl)guanid...)
Show SMILES CC(=O)N[C@H]1[C@@H](OC(=C[C@@H]1N(CCCN)C(N)=N)C(O)=O)[C@H](O)[C@H](O)CO |r,c:7|
Show InChI InChI=1S/C15H27N5O7/c1-7(22)19-11-8(20(15(17)18)4-2-3-16)5-10(14(25)26)27-13(11)12(24)9(23)6-21/h5,8-9,11-13,21,23-24H,2-4,6,16H2,1H3,(H3,17,18)(H,19,22)(H,25,26)/t8-,9+,11+,12+,13+/m0/s1
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National Taiwan University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus A/WSN/1933(H1N1) neuraminidase


Bioorg Med Chem 18: 4074-84 (2010)


Article DOI: 10.1016/j.bmc.2010.04.010
BindingDB Entry DOI: 10.7270/Q2WD41KC
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)
BDBM50320765
PNG
(5-Acetamido-2,6-anhydro-4-(4-aminobutyl)amino-3,4,...)
Show SMILES CC(=O)N[C@@H]1[C@@H](NCCCCN)C=C(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O |r,c:12|
Show InChI InChI=1S/C15H27N3O7/c1-8(20)18-12-9(17-5-3-2-4-16)6-11(15(23)24)25-14(12)13(22)10(21)7-19/h6,9-10,12-14,17,19,21-22H,2-5,7,16H2,1H3,(H,18,20)(H,23,24)/t9-,10+,12+,13+,14+/m0/s1
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National Taiwan University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus A/WSN/1933(H1N1) neuraminidase


Bioorg Med Chem 18: 4074-84 (2010)


Article DOI: 10.1016/j.bmc.2010.04.010
BindingDB Entry DOI: 10.7270/Q2WD41KC
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)
BDBM50320766
PNG
(5-Acetamido-2,6-anhydro-4-(3-aminopropyl)amino-3,4...)
Show SMILES CC(=O)N[C@@H]1[C@@H](NCCCN)C=C(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O |r,c:11|
Show InChI InChI=1S/C14H25N3O7/c1-7(19)17-11-8(16-4-2-3-15)5-10(14(22)23)24-13(11)12(21)9(20)6-18/h5,8-9,11-13,16,18,20-21H,2-4,6,15H2,1H3,(H,17,19)(H,22,23)/t8-,9+,11+,12+,13+/m0/s1
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National Taiwan University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus A/WSN/1933(H1N1) neuraminidase


Bioorg Med Chem 18: 4074-84 (2010)


Article DOI: 10.1016/j.bmc.2010.04.010
BindingDB Entry DOI: 10.7270/Q2WD41KC
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)
BDBM50320774
PNG
(5-Acetamido-2,6-anhydro-4-[N'-(4-aminobutyl)guanid...)
Show SMILES CC(=O)N[C@@H]1[C@H](C=C(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O)N=C(N)NCCCCN |r,w:20.21,c:6|
Show InChI InChI=1S/C16H29N5O7/c1-8(23)20-12-9(21-16(18)19-5-3-2-4-17)6-11(15(26)27)28-14(12)13(25)10(24)7-22/h6,9-10,12-14,22,24-25H,2-5,7,17H2,1H3,(H,20,23)(H,26,27)(H3,18,19,21)/t9-,10+,12+,13+,14+/m0/s1
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National Taiwan University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus A/WSN/1933(H1N1) neuraminidase


Bioorg Med Chem 18: 4074-84 (2010)


Article DOI: 10.1016/j.bmc.2010.04.010
BindingDB Entry DOI: 10.7270/Q2WD41KC
More data for this
Ligand-Target Pair