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Compile Data Set for Download or QSAR

Found 83 hits with Last Name = 'braun' and Initial = 'h'   
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
Acetylcholine receptor subunit alpha/beta/delta/gamma


(Torpedo californica)		BDBM50220046
PNG
(CHEMBL382243 | trimethyl({20-[(trimethylazaniumyl)...)
Show SMILES C[N+](C)(C)Cc1c2Cn3c(Cn2c2ccccc12)c(C[N+](C)(C)C)c1ccccc31
Show InChI InChI=1S/C26H34N4/c1-29(2,3)17-21-19-11-7-9-13-23(19)27-16-26-22(18-30(4,5)6)20-12-8-10-14-24(20)28(26)15-25(21)27/h7-14H,15-18H2,1-6H3/q+2
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 331n/an/an/an/an/an/an/an/a



University of W£rzburg

Curated by ChEMBL


Assay Description
Displacement of (+/-)-[3H]epibatidine from muscle type nAChR of Torpedo californica in hepes buffer

Bioorg Med Chem Lett 16: 1481-5 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.030
BindingDB Entry DOI: 10.7270/Q2D50QQ5
More data for this
Ligand-Target Pair
Acetylcholine receptor subunit alpha/beta/delta/gamma


(Torpedo californica)		BDBM50220045
PNG
(CHEMBL206666 | [(20-{[dimethyl(prop-2-en-1-yl)azan...)
Show SMILES C[N+](C)(CC=C)Cc1c2Cn3c(Cn2c2ccccc12)c(C[N+](C)(C)CC=C)c1ccccc31
Show InChI InChI=1S/C30H38N4/c1-7-17-33(3,4)21-25-23-13-9-11-15-27(23)31-20-30-26(22-34(5,6)18-8-2)24-14-10-12-16-28(24)32(30)19-29(25)31/h7-16H,1-2,17-22H2,3-6H3/q+2
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 550n/an/an/an/an/an/an/an/a



University of W£rzburg

Curated by ChEMBL


Assay Description
Displacement of (+/-)-[3H]epibatidine from muscle type nAChR of Torpedo californica in hepes buffer

Bioorg Med Chem Lett 16: 1481-5 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.030
BindingDB Entry DOI: 10.7270/Q2D50QQ5
More data for this
Ligand-Target Pair
Acetylcholine receptor subunit alpha/beta/delta/gamma


(Torpedo californica)		BDBM50475690
PNG
(4,4''-Diallylcaracurinium V Dibromide | Diallylcar...)
Show SMILES [Br-].[Br-].[H][C@]12C[C@@]3([H])C4=CCO[C@@]5([H])N6c7ccccc7[C@@]78CC[N+]9(CC=C)CC%10=CCO[C@@]([H])(N%11c%12ccccc%12[C@@]1(CC[N+]2(CC=C)C4)[C@]%11([H])[C@@]35[H])[C@@]([H])([C@]67[H])[C@@]%10([H])C[C@@]89[H] |r,c:5,t:27|
Show InChI InChI=1S/C44H50N4O2.2BrH/c1-3-17-47-19-15-43-31-9-5-7-11-33(31)45-39(43)37-29(23-35(43)47)27(25-47)13-21-49-41(37)46-34-12-8-6-10-32(34)44-16-20-48(18-4-2)26-28-14-22-50-42(45)38(40(44)46)30(28)24-36(44)48;;/h3-14,29-30,35-42H,1-2,15-26H2;2*1H/q+2;;/p-2/t29-,30-,35-,36-,37+,38+,39-,40-,41+,42+,43+,44+,47?,48?;;/m0../s1
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 1.51E+3n/an/an/an/an/an/an/an/a



University of W£rzburg

Curated by ChEMBL


Assay Description
Displacement of (+/-)-[3H]epibatidine from muscle type nAChR of Torpedo californica in hepes buffer

Bioorg Med Chem Lett 16: 1481-5 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.030
BindingDB Entry DOI: 10.7270/Q2D50QQ5
More data for this
Ligand-Target Pair
Acetylcholine receptor subunit alpha/beta/delta/gamma


(Torpedo californica)		BDBM50475689
PNG
(4,4''-Dimethylcaracurinium V Dichloride | Dimethyl...)
Show SMILES [Cl-].[Cl-].[H][C@]12C[C@@]3([H])C4=CCO[C@@]5([H])N6c7ccccc7[C@@]78CC[N+]9(C)CC%10=CCO[C@@]([H])(N%11c%12ccccc%12[C@@]1(CC[N+]2(C)C4)[C@]%11([H])[C@@]35[H])[C@@]([H])([C@]67[H])[C@@]%10([H])C[C@@]89[H] |r,c:5,t:25|
Show InChI InChI=1S/C40H46N4O2.2ClH/c1-43-15-13-39-27-7-3-5-9-29(27)41-35(39)33-25(19-31(39)43)23(21-43)11-17-45-37(33)42-30-10-6-4-8-28(30)40-14-16-44(2)22-24-12-18-46-38(41)34(36(40)42)26(24)20-32(40)44;;/h3-12,25-26,31-38H,13-22H2,1-2H3;2*1H/q+2;;/p-2/t25-,26-,31-,32-,33+,34+,35-,36-,37+,38+,39+,40+,43?,44?;;/m0../s1
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 5.25E+3n/an/an/an/an/an/an/an/a



University of W£rzburg

Curated by ChEMBL


Assay Description
Displacement of (+/-)-[3H]epibatidine from muscle type nAChR of Torpedo californica in hepes buffer

Bioorg Med Chem Lett 16: 1481-5 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.030
BindingDB Entry DOI: 10.7270/Q2D50QQ5
More data for this
Ligand-Target Pair
Acetylcholine receptor subunit alpha/beta/delta/gamma


(Torpedo californica)		BDBM50220060
PNG
((14-dimethylaminomethyl-6H,13H-pyrazino[1,2-a;4,5-...)
Show SMILES CN(C)Cc1c2Cn3c(Cn2c2ccccc12)c(CN(C)C)c1ccccc31
Show InChI InChI=1S/C24H28N4/c1-25(2)13-19-17-9-5-7-11-21(17)27-16-24-20(14-26(3)4)18-10-6-8-12-22(18)28(24)15-23(19)27/h5-12H,13-16H2,1-4H3
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 1.07E+4n/an/an/an/an/an/an/an/a



University of W£rzburg

Curated by ChEMBL


Assay Description
Displacement of (+/-)-[3H]epibatidine from muscle type nAChR of Torpedo californica in hepes buffer

Bioorg Med Chem Lett 16: 1481-5 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.030
BindingDB Entry DOI: 10.7270/Q2D50QQ5
More data for this
Ligand-Target Pair
Acetylcholine receptor subunit alpha/beta/delta/gamma


(Torpedo californica)		BDBM50025037
PNG
(CHEBI:3382 | Caracurine V)
Show SMILES [H][C@]12C[C@@]3([H])C4=CCO[C@@]5([H])N6c7ccccc7[C@@]78CCN9CC%10=CCO[C@@]([H])(N%11c%12ccccc%12[C@@]1(CCN2C4)[C@]%11([H])[C@@]35[H])[C@@]([H])([C@]67[H])[C@@]%10([H])C[C@@]89[H] |r,c:5,t:24|
Show InChI InChI=1S/C38H40N4O2/c1-3-7-27-25(5-1)37-11-13-39-19-21-10-16-44-36-31(23(21)17-29(37)39)33(37)41(27)35-32-24-18-30-38(12-14-40(30)20-22(24)9-15-43-35)26-6-2-4-8-28(26)42(36)34(32)38/h1-10,23-24,29-36H,11-20H2/t23-,24-,29-,30-,31+,32+,33-,34-,35+,36+,37+,38+/m0/s1
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<1.00E+5n/an/an/an/an/an/an/an/a



University of W£rzburg

Curated by ChEMBL


Assay Description
Displacement of (+/-)-[3H]epibatidine from muscle type nAChR of Torpedo californica in hepes buffer

Bioorg Med Chem Lett 16: 1481-5 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.030
BindingDB Entry DOI: 10.7270/Q2D50QQ5
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)		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 0.200n/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/Hong Kong/1/1968(H3N2)) neuraminidase by chemiluminescence based assay

J Nat Prod 77: 563-70 (2014)


Article DOI: 10.1021/np400817j
BindingDB Entry DOI: 10.7270/Q23J3GZJ
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)		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 0.300n/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/Puerto Rico/8/1934(H1N1)) neuraminidase by chemiluminescence based assay

J Nat Prod 77: 563-70 (2014)


Article DOI: 10.1021/np400817j
BindingDB Entry DOI: 10.7270/Q23J3GZJ
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)		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 0.5n/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus J/8178/09 neuraminidase by chemiluminescence based assay

J Nat Prod 77: 563-70 (2014)


Article DOI: 10.1021/np400817j
BindingDB Entry DOI: 10.7270/Q23J3GZJ
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)		BDBM50496212
PNG
(CHEMBL3125438)
Show SMILES [H][C@]1(O[C@H]2OC[C@@](O)(COC(=O)\C=C\c3ccc(O)cc3)[C@@H]2O)[C@H](Oc2ccc(\C=C\C(=O)c3ccc(O)cc3O)cc2)O[C@H](CO)[C@@H](O)[C@@H]1O |r|
Show InChI InChI=1S/C35H36O15/c36-16-27-29(42)30(43)31(50-34-32(44)35(45,18-47-34)17-46-28(41)14-6-19-1-7-21(37)8-2-19)33(49-27)48-23-10-3-20(4-11-23)5-13-25(39)24-12-9-22(38)15-26(24)40/h1-15,27,29-34,36-38,40,42-45H,16-18H2/b13-5+,14-6+/t27-,29-,30+,31-,32-,33-,34-,35+/m1/s1
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n/an/a 40n/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/Puerto Rico/8/1934(H1N1)) neuraminidase by chemiluminescence based assay

J Nat Prod 77: 563-70 (2014)


Article DOI: 10.1021/np400817j
BindingDB Entry DOI: 10.7270/Q23J3GZJ
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)		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 80n/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Inhibition of oseltamivir-resistant Influenza A virus H1N1 B/55/08 neuraminidase by chemiluminescence based assay

J Nat Prod 77: 563-70 (2014)


Article DOI: 10.1021/np400817j
BindingDB Entry DOI: 10.7270/Q23J3GZJ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50041517
PNG
(4-[(2,6-dichloro-benzyloxyimino)-methyl]-1-(3-phen...)
Show SMILES Clc1cccc(Cl)c1CO\N=C\c1cc[n+](CCCc2ccccc2)cc1
Show InChI InChI=1S/C22H21Cl2N2O/c23-21-9-4-10-22(24)20(21)17-27-25-16-19-11-14-26(15-12-19)13-5-8-18-6-2-1-3-7-18/h1-4,6-7,9-12,14-16H,5,8,13,17H2/q+1/b25-16+
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n/an/a 180n/an/an/an/an/an/a



Ege-University

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE by modified Ellman's method

Bioorg Med Chem 18: 2049-59 (2010)


Article DOI: 10.1016/j.bmc.2010.01.002
BindingDB Entry DOI: 10.7270/Q2GH9J3H
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)		BDBM50496209
PNG
(CHEMBL2204386)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-c1c(-[#8])ccc(-[#6](=O)\[#6]=[#6]\c2cc(-[#8])c3-[#8]C([#6])([#6])[#6]=[#6]-c3c2)c1-[#8] |c:24|
Show InChI InChI=1S/C25H26O5/c1-15(2)5-7-18-21(27)10-8-19(23(18)29)20(26)9-6-16-13-17-11-12-25(3,4)30-24(17)22(28)14-16/h5-6,8-14,27-29H,7H2,1-4H3/b9-6+
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n/an/a 250n/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/Puerto Rico/8/1934(H1N1)) neuraminidase by chemiluminescence based assay

J Nat Prod 77: 563-70 (2014)


Article DOI: 10.1021/np400817j
BindingDB Entry DOI: 10.7270/Q23J3GZJ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50307921
PNG
((E,E)-1,3-bis[4-[[(2,6-dichlorobenzyloxyl)imino]me...)
Show SMILES Clc1cccc(Cl)c1CO\N=C\c1cc[n+](CCC[n+]2ccc(\C=N\OCc3c(Cl)cccc3Cl)cc2)cc1
Show InChI InChI=1S/C29H26Cl4N4O2/c30-26-4-1-5-27(31)24(26)20-38-34-18-22-8-14-36(15-9-22)12-3-13-37-16-10-23(11-17-37)19-35-39-21-25-28(32)6-2-7-29(25)33/h1-2,4-11,14-19H,3,12-13,20-21H2/q+2/b34-18+,35-19+
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n/an/a 340n/an/an/an/an/an/a



Ege-University

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE by modified Ellman's method

Bioorg Med Chem 18: 2049-59 (2010)


Article DOI: 10.1016/j.bmc.2010.01.002
BindingDB Entry DOI: 10.7270/Q2GH9J3H
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)		BDBM50496207
PNG
(CHEMBL3125439)
Show SMILES [H][C@@]1(O[C@H]2OC[C@@](O)(COC(=O)c3c[nH]c4ccccc34)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Oc1ccc(cc1)[C@@H]1CC(=O)c2ccc(O)cc2O1 |r|
Show InChI InChI=1S/C35H35NO14/c37-14-27-28(40)29(41)30(50-34-31(42)35(44,16-46-34)15-45-32(43)22-13-36-23-4-2-1-3-20(22)23)33(49-27)47-19-8-5-17(6-9-19)25-12-24(39)21-10-7-18(38)11-26(21)48-25/h1-11,13,25,27-31,33-34,36-38,40-42,44H,12,14-16H2/t25-,27+,28+,29-,30+,31+,33+,34+,35-/m0/s1
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n/an/a 340n/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/Puerto Rico/8/1934(H1N1)) neuraminidase by chemiluminescence based assay

J Nat Prod 77: 563-70 (2014)


Article DOI: 10.1021/np400817j
BindingDB Entry DOI: 10.7270/Q23J3GZJ
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)		BDBM50441624
PNG
(GLABRONE)
Show SMILES CC1(C)Oc2ccc(c(O)c2C=C1)-c1coc2cc(O)ccc2c1=O |c:12|
Show InChI InChI=1S/C20H16O5/c1-20(2)8-7-14-16(25-20)6-5-12(18(14)22)15-10-24-17-9-11(21)3-4-13(17)19(15)23/h3-10,21-22H,1-2H3
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n/an/a 400n/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/Puerto Rico/8/1934(H1N1)) neuraminidase by chemiluminescence based assay

J Nat Prod 77: 563-70 (2014)


Article DOI: 10.1021/np400817j
BindingDB Entry DOI: 10.7270/Q23J3GZJ
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)		BDBM69609
PNG
((2S)-7-hydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)...)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-c1cc(ccc1-[#8])-[#6@@H]-1-[#6]-[#6](=O)-c2ccc(-[#8])c(-[#6]\[#6]=[#6](\[#6])-[#6])c2-[#8]-1
Show InChI InChI=1S/C25H28O4/c1-15(2)5-7-17-13-18(8-11-21(17)26)24-14-23(28)20-10-12-22(27)19(25(20)29-24)9-6-16(3)4/h5-6,8,10-13,24,26-27H,7,9,14H2,1-4H3/t24-/m0/s1
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n/an/a 510n/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/Puerto Rico/8/1934(H1N1)) neuraminidase by chemiluminescence based assay

J Nat Prod 77: 563-70 (2014)


Article DOI: 10.1021/np400817j
BindingDB Entry DOI: 10.7270/Q23J3GZJ
More data for this
Ligand-Target Pair
Toll-like receptor 4


(Homo sapiens (Human))		BDBM50255625
PNG
(CHEMBL4070714)
Show SMILES [Na+].[Na+].CCCCCCCCCCCC(=O)N[C@H]1[C@@H](OP(O)([O-])=O)O[C@H](CO)[C@@H](OP(O)([O-])=O)[C@@H]1OC(=O)CCCCCCCCCCC |r|
Show InChI InChI=1S/C30H59NO13P2.2Na/c1-3-5-7-9-11-13-15-17-19-21-25(33)31-27-29(42-26(34)22-20-18-16-14-12-10-8-6-4-2)28(43-45(35,36)37)24(23-32)41-30(27)44-46(38,39)40;;/h24,27-30,32H,3-23H2,1-2H3,(H,31,33)(H2,35,36,37)(H2,38,39,40);;/q;2*+1/p-2/t24-,27-,28-,29-,30-;;/m1../s1
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n/an/a 630n/an/an/an/an/an/a



Department of Biotechnology and Biosciences , University of Milano-Bicocca , Piazza della Scienza, 2 , 20126 Milano , Italy.

Curated by ChEMBL


Assay Description
Antagonist activity at human TLR4 expressed in HEK blue cells assessed as inhibition of LPS-induced NF-kappaB activation-mediated SEAP production pre...

J Med Chem 61: 2895-2909 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01803
BindingDB Entry DOI: 10.7270/Q21N83KC
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)		BDBM50496208
PNG
(HISPAGLABRIDIN B)
Show SMILES CC1(C)Oc2ccc([C@@H]3COc4c(C3)ccc3OC(C)(C)C=Cc43)c(O)c2C=C1 |r,c:22,31|
Show InChI InChI=1S/C25H26O4/c1-24(2)11-9-18-20(28-24)8-6-17(22(18)26)16-13-15-5-7-21-19(23(15)27-14-16)10-12-25(3,4)29-21/h5-12,16,26H,13-14H2,1-4H3/t16-/m0/s1
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n/an/a 1.11E+3n/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/Puerto Rico/8/1934(H1N1)) neuraminidase by chemiluminescence based assay

J Nat Prod 77: 563-70 (2014)


Article DOI: 10.1021/np400817j
BindingDB Entry DOI: 10.7270/Q23J3GZJ
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)		BDBM50496208
PNG
(HISPAGLABRIDIN B)
Show SMILES CC1(C)Oc2ccc([C@@H]3COc4c(C3)ccc3OC(C)(C)C=Cc43)c(O)c2C=C1 |r,c:22,31|
Show InChI InChI=1S/C25H26O4/c1-24(2)11-9-18-20(28-24)8-6-17(22(18)26)16-13-15-5-7-21-19(23(15)27-14-16)10-12-25(3,4)29-21/h5-12,16,26H,13-14H2,1-4H3/t16-/m0/s1
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n/an/a 1.20E+3n/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Inhibition of oseltamivir-resistant Influenza A virus H1N1 B/55/08 neuraminidase by chemiluminescence based assay

J Nat Prod 77: 563-70 (2014)


Article DOI: 10.1021/np400817j
BindingDB Entry DOI: 10.7270/Q23J3GZJ
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)		BDBM50496209
PNG
(CHEMBL2204386)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-c1c(-[#8])ccc(-[#6](=O)\[#6]=[#6]\c2cc(-[#8])c3-[#8]C([#6])([#6])[#6]=[#6]-c3c2)c1-[#8] |c:24|
Show InChI InChI=1S/C25H26O5/c1-15(2)5-7-18-21(27)10-8-19(23(18)29)20(26)9-6-16-13-17-11-12-25(3,4)30-24(17)22(28)14-16/h5-6,8-14,27-29H,7H2,1-4H3/b9-6+
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n/an/a 1.31E+3n/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Inhibition of oseltamivir-resistant Influenza A virus H1N1 B/55/08 neuraminidase by chemiluminescence based assay

J Nat Prod 77: 563-70 (2014)


Article DOI: 10.1021/np400817j
BindingDB Entry DOI: 10.7270/Q23J3GZJ
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)		BDBM50021398
PNG
(CHEBI:18088 | FORMONONETIN | NSC-93360)
Show SMILES COc1ccc(cc1)-c1coc2cc(O)ccc2c1=O
Show InChI InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3
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n/an/a 1.37E+3n/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/Puerto Rico/8/1934(H1N1)) neuraminidase by chemiluminescence based assay

J Nat Prod 77: 563-70 (2014)


Article DOI: 10.1021/np400817j
BindingDB Entry DOI: 10.7270/Q23J3GZJ
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)		BDBM50157304
PNG
(3',5-di-2-propenyl-1,1'-biphenyl-2,4'-diol | 3',5-...)
Show SMILES Oc1ccc(cc1CC=C)-c1cc(CC=C)ccc1O
Show InChI InChI=1S/C18H18O2/c1-3-5-13-7-9-18(20)16(11-13)14-8-10-17(19)15(12-14)6-4-2/h3-4,7-12,19-20H,1-2,5-6H2
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n/an/a 1.39E+3n/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Inhibition of oseltamivir-resistant Influenza A virus H1N1 B/55/08 neuraminidase by chemiluminescence based assay

J Nat Prod 77: 563-70 (2014)


Article DOI: 10.1021/np400817j
BindingDB Entry DOI: 10.7270/Q23J3GZJ
More data for this
Ligand-Target Pair
Toll-like receptor 4


(Homo sapiens (Human))		BDBM50255625
PNG
(CHEMBL4070714)
Show SMILES [Na+].[Na+].CCCCCCCCCCCC(=O)N[C@H]1[C@@H](OP(O)([O-])=O)O[C@H](CO)[C@@H](OP(O)([O-])=O)[C@@H]1OC(=O)CCCCCCCCCCC |r|
Show InChI InChI=1S/C30H59NO13P2.2Na/c1-3-5-7-9-11-13-15-17-19-21-25(33)31-27-29(42-26(34)22-20-18-16-14-12-10-8-6-4-2)28(43-45(35,36)37)24(23-32)41-30(27)44-46(38,39)40;;/h24,27-30,32H,3-23H2,1-2H3,(H,31,33)(H2,35,36,37)(H2,38,39,40);;/q;2*+1/p-2/t24-,27-,28-,29-,30-;;/m1../s1
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n/an/a 1.70E+3n/an/an/an/an/an/a



Department of Biotechnology and Biosciences , University of Milano-Bicocca , Piazza della Scienza, 2 , 20126 Milano , Italy.

Curated by ChEMBL


Assay Description
Antagonist activity at human TLR4 expressed in mouse RAW blue cells assessed as inhibition of LPS-induced NF-kappaB activation-mediated SEAP producti...

J Med Chem 61: 2895-2909 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01803
BindingDB Entry DOI: 10.7270/Q21N83KC
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50307921
PNG
((E,E)-1,3-bis[4-[[(2,6-dichlorobenzyloxyl)imino]me...)
Show SMILES Clc1cccc(Cl)c1CO\N=C\c1cc[n+](CCC[n+]2ccc(\C=N\OCc3c(Cl)cccc3Cl)cc2)cc1
Show InChI InChI=1S/C29H26Cl4N4O2/c30-26-4-1-5-27(31)24(26)20-38-34-18-22-8-14-36(15-9-22)12-3-13-37-16-10-23(11-17-37)19-35-39-21-25-28(32)6-2-7-29(25)33/h1-2,4-11,14-19H,3,12-13,20-21H2/q+2/b34-18+,35-19+
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n/an/a 1.83E+3n/an/an/an/an/an/a



Ege-University

Curated by ChEMBL


Assay Description
Inhibition of horse serum BuChE by modified Ellman's method

Bioorg Med Chem 18: 2049-59 (2010)


Article DOI: 10.1016/j.bmc.2010.01.002
BindingDB Entry DOI: 10.7270/Q2GH9J3H
More data for this
Ligand-Target Pair
Toll-like receptor 4


(Homo sapiens (Human))		BDBM50255632
PNG
(CHEMBL4100044)
Show SMILES CCCCCCCCCCCCCC(=O)N[C@H]1[C@@H](OP(O)(O)=O)O[C@H](CO)[C@@H](OP(O)(O)=O)[C@@H]1OC(=O)CCCCCCCCCCCCC |r|
Show InChI InChI=1S/C34H67NO13P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-29(37)35-31-33(46-30(38)26-24-22-20-18-16-14-12-10-8-6-4-2)32(47-49(39,40)41)28(27-36)45-34(31)48-50(42,43)44/h28,31-34,36H,3-27H2,1-2H3,(H,35,37)(H2,39,40,41)(H2,42,43,44)/t28-,31-,32-,33-,34-/m1/s1
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n/an/a 2.00E+3n/an/an/an/an/an/a



Department of Biotechnology and Biosciences , University of Milano-Bicocca , Piazza della Scienza, 2 , 20126 Milano , Italy.

Curated by ChEMBL


Assay Description
Antagonist activity at human TLR4 expressed in HEK blue cells assessed as inhibition of LPS-induced NF-kappaB activation-mediated SEAP production pre...

J Med Chem 61: 2895-2909 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01803
BindingDB Entry DOI: 10.7270/Q21N83KC
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)		BDBM50241408
PNG
((2S)-liquiritigenin | 7-HYDROXY-2-(4-HYDROXY-PHENY...)
Show SMILES Oc1ccc(cc1)[C@@H]1CC(=O)c2ccc(O)cc2O1 |r|
Show InChI InChI=1S/C15H12O4/c16-10-3-1-9(2-4-10)14-8-13(18)12-6-5-11(17)7-15(12)19-14/h1-7,14,16-17H,8H2/t14-/m0/s1
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n/an/a 2.07E+3n/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/Puerto Rico/8/1934(H1N1)) neuraminidase by chemiluminescence based assay

J Nat Prod 77: 563-70 (2014)


Article DOI: 10.1021/np400817j
BindingDB Entry DOI: 10.7270/Q23J3GZJ
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)		BDBM50496208
PNG
(HISPAGLABRIDIN B)
Show SMILES CC1(C)Oc2ccc([C@@H]3COc4c(C3)ccc3OC(C)(C)C=Cc43)c(O)c2C=C1 |r,c:22,31|
Show InChI InChI=1S/C25H26O4/c1-24(2)11-9-18-20(28-24)8-6-17(22(18)26)16-13-15-5-7-21-19(23(15)27-14-16)10-12-25(3,4)29-21/h5-12,16,26H,13-14H2,1-4H3/t16-/m0/s1
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n/an/a 2.31E+3n/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus J/8178/09 neuraminidase by chemiluminescence based assay

J Nat Prod 77: 563-70 (2014)


Article DOI: 10.1021/np400817j
BindingDB Entry DOI: 10.7270/Q23J3GZJ
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50041517
PNG
(4-[(2,6-dichloro-benzyloxyimino)-methyl]-1-(3-phen...)
Show SMILES Clc1cccc(Cl)c1CO\N=C\c1cc[n+](CCCc2ccccc2)cc1
Show InChI InChI=1S/C22H21Cl2N2O/c23-21-9-4-10-22(24)20(21)17-27-25-16-19-11-14-26(15-12-19)13-5-8-18-6-2-1-3-7-18/h1-4,6-7,9-12,14-16H,5,8,13,17H2/q+1/b25-16+
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n/an/a 2.78E+3n/an/an/an/an/an/a



Ege-University

Curated by ChEMBL


Assay Description
Inhibition of horse serum BuChE by modified Ellman's method

Bioorg Med Chem 18: 2049-59 (2010)


Article DOI: 10.1016/j.bmc.2010.01.002
BindingDB Entry DOI: 10.7270/Q2GH9J3H
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)		BDBM50496210
PNG
(CHEMBL3125437)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-c1cc(ccc1-[#8])-c1cc(=O)c2cc(-[#6]\[#6]=[#6](\[#6])-[#6])c(-[#8])cc2o1
Show InChI InChI=1S/C25H26O4/c1-15(2)5-7-17-11-19(9-10-21(17)26)24-14-23(28)20-12-18(8-6-16(3)4)22(27)13-25(20)29-24/h5-6,9-14,26-27H,7-8H2,1-4H3
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n/an/a 2.82E+3n/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/Puerto Rico/8/1934(H1N1)) neuraminidase by chemiluminescence based assay

J Nat Prod 77: 563-70 (2014)


Article DOI: 10.1021/np400817j
BindingDB Entry DOI: 10.7270/Q23J3GZJ
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)		BDBM50496212
PNG
(CHEMBL3125438)
Show SMILES [H][C@]1(O[C@H]2OC[C@@](O)(COC(=O)\C=C\c3ccc(O)cc3)[C@@H]2O)[C@H](Oc2ccc(\C=C\C(=O)c3ccc(O)cc3O)cc2)O[C@H](CO)[C@@H](O)[C@@H]1O |r|
Show InChI InChI=1S/C35H36O15/c36-16-27-29(42)30(43)31(50-34-32(44)35(45,18-47-34)17-46-28(41)14-6-19-1-7-21(37)8-2-19)33(49-27)48-23-10-3-20(4-11-23)5-13-25(39)24-12-9-22(38)15-26(24)40/h1-15,27,29-34,36-38,40,42-45H,16-18H2/b13-5+,14-6+/t27-,29-,30+,31-,32-,33-,34-,35+/m1/s1
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n/an/a 2.83E+3n/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Inhibition of oseltamivir-resistant Influenza A virus H1N1 B/55/08 neuraminidase by chemiluminescence based assay

J Nat Prod 77: 563-70 (2014)


Article DOI: 10.1021/np400817j
BindingDB Entry DOI: 10.7270/Q23J3GZJ
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)		BDBM50496208
PNG
(HISPAGLABRIDIN B)
Show SMILES CC1(C)Oc2ccc([C@@H]3COc4c(C3)ccc3OC(C)(C)C=Cc43)c(O)c2C=C1 |r,c:22,31|
Show InChI InChI=1S/C25H26O4/c1-24(2)11-9-18-20(28-24)8-6-17(22(18)26)16-13-15-5-7-21-19(23(15)27-14-16)10-12-25(3,4)29-21/h5-12,16,26H,13-14H2,1-4H3/t16-/m0/s1
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n/an/a 2.85E+3n/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/Hong Kong/1/1968(H3N2)) neuraminidase by chemiluminescence based assay

J Nat Prod 77: 563-70 (2014)


Article DOI: 10.1021/np400817j
BindingDB Entry DOI: 10.7270/Q23J3GZJ
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)		BDBM50249470
PNG
(CHEBI:28327 | Prunin)
Show SMILES OC[C@H]1O[C@@H](Oc2cc(O)c3C(=O)C[C@H](Oc3c2)c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O |r|
Show InChI InChI=1S/C21H22O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-6,14,16,18-24,26-28H,7-8H2/t14-,16+,18+,19-,20+,21+/m0/s1
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n/an/a 3.00E+3n/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/Puerto Rico/8/1934(H1N1)) neuraminidase by chemiluminescence based assay

J Nat Prod 77: 563-70 (2014)


Article DOI: 10.1021/np400817j
BindingDB Entry DOI: 10.7270/Q23J3GZJ
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)		BDBM69609
PNG
((2S)-7-hydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)...)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-c1cc(ccc1-[#8])-[#6@@H]-1-[#6]-[#6](=O)-c2ccc(-[#8])c(-[#6]\[#6]=[#6](\[#6])-[#6])c2-[#8]-1
Show InChI InChI=1S/C25H28O4/c1-15(2)5-7-17-13-18(8-11-21(17)26)24-14-23(28)20-10-12-22(27)19(25(20)29-24)9-6-16(3)4/h5-6,8,10-13,24,26-27H,7,9,14H2,1-4H3/t24-/m0/s1
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n/an/a 3.00E+3n/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus J/8178/09 neuraminidase by chemiluminescence based assay

J Nat Prod 77: 563-70 (2014)


Article DOI: 10.1021/np400817j
BindingDB Entry DOI: 10.7270/Q23J3GZJ
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)		BDBM50021398
PNG
(CHEBI:18088 | FORMONONETIN | NSC-93360)
Show SMILES COc1ccc(cc1)-c1coc2cc(O)ccc2c1=O
Show InChI InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3
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n/an/a 3.04E+3n/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus J/8178/09 neuraminidase by chemiluminescence based assay

J Nat Prod 77: 563-70 (2014)


Article DOI: 10.1021/np400817j
BindingDB Entry DOI: 10.7270/Q23J3GZJ
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)		BDBM69609
PNG
((2S)-7-hydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)...)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-c1cc(ccc1-[#8])-[#6@@H]-1-[#6]-[#6](=O)-c2ccc(-[#8])c(-[#6]\[#6]=[#6](\[#6])-[#6])c2-[#8]-1
Show InChI InChI=1S/C25H28O4/c1-15(2)5-7-17-13-18(8-11-21(17)26)24-14-23(28)20-10-12-22(27)19(25(20)29-24)9-6-16(3)4/h5-6,8,10-13,24,26-27H,7,9,14H2,1-4H3/t24-/m0/s1
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n/an/a 3.06E+3n/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/Hong Kong/1/1968(H3N2)) neuraminidase by chemiluminescence based assay

J Nat Prod 77: 563-70 (2014)


Article DOI: 10.1021/np400817j
BindingDB Entry DOI: 10.7270/Q23J3GZJ
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)		BDBM50441624
PNG
(GLABRONE)
Show SMILES CC1(C)Oc2ccc(c(O)c2C=C1)-c1coc2cc(O)ccc2c1=O |c:12|
Show InChI InChI=1S/C20H16O5/c1-20(2)8-7-14-16(25-20)6-5-12(18(14)22)15-10-24-17-9-11(21)3-4-13(17)19(15)23/h3-10,21-22H,1-2H3
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n/an/a 3.22E+3n/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus J/8178/09 neuraminidase by chemiluminescence based assay

J Nat Prod 77: 563-70 (2014)


Article DOI: 10.1021/np400817j
BindingDB Entry DOI: 10.7270/Q23J3GZJ
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)		BDBM50496207
PNG
(CHEMBL3125439)
Show SMILES [H][C@@]1(O[C@H]2OC[C@@](O)(COC(=O)c3c[nH]c4ccccc34)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Oc1ccc(cc1)[C@@H]1CC(=O)c2ccc(O)cc2O1 |r|
Show InChI InChI=1S/C35H35NO14/c37-14-27-28(40)29(41)30(50-34-31(42)35(44,16-46-34)15-45-32(43)22-13-36-23-4-2-1-3-20(22)23)33(49-27)47-19-8-5-17(6-9-19)25-12-24(39)21-10-7-18(38)11-26(21)48-25/h1-11,13,25,27-31,33-34,36-38,40-42,44H,12,14-16H2/t25-,27+,28+,29-,30+,31+,33+,34+,35-/m0/s1
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n/an/a 4.52E+3n/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Inhibition of oseltamivir-resistant Influenza A virus H1N1 B/55/08 neuraminidase by chemiluminescence based assay

J Nat Prod 77: 563-70 (2014)


Article DOI: 10.1021/np400817j
BindingDB Entry DOI: 10.7270/Q23J3GZJ
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)		BDBM50249470
PNG
(CHEBI:28327 | Prunin)
Show SMILES OC[C@H]1O[C@@H](Oc2cc(O)c3C(=O)C[C@H](Oc3c2)c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O |r|
Show InChI InChI=1S/C21H22O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-6,14,16,18-24,26-28H,7-8H2/t14-,16+,18+,19-,20+,21+/m0/s1
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n/an/a 4.53E+3n/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Inhibition of oseltamivir-resistant Influenza A virus H1N1 B/55/08 neuraminidase by chemiluminescence based assay

J Nat Prod 77: 563-70 (2014)


Article DOI: 10.1021/np400817j
BindingDB Entry DOI: 10.7270/Q23J3GZJ
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)		BDBM50021398
PNG
(CHEBI:18088 | FORMONONETIN | NSC-93360)
Show SMILES COc1ccc(cc1)-c1coc2cc(O)ccc2c1=O
Show InChI InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3
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n/an/a 5.04E+3n/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Inhibition of oseltamivir-resistant Influenza A virus H1N1 B/55/08 neuraminidase by chemiluminescence based assay

J Nat Prod 77: 563-70 (2014)


Article DOI: 10.1021/np400817j
BindingDB Entry DOI: 10.7270/Q23J3GZJ
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)		BDBM50021398
PNG
(CHEBI:18088 | FORMONONETIN | NSC-93360)
Show SMILES COc1ccc(cc1)-c1coc2cc(O)ccc2c1=O
Show InChI InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3
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n/an/a 5.04E+3n/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/Hong Kong/1/1968(H3N2)) neuraminidase by chemiluminescence based assay

J Nat Prod 77: 563-70 (2014)


Article DOI: 10.1021/np400817j
BindingDB Entry DOI: 10.7270/Q23J3GZJ
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)		BDBM50441624
PNG
(GLABRONE)
Show SMILES CC1(C)Oc2ccc(c(O)c2C=C1)-c1coc2cc(O)ccc2c1=O |c:12|
Show InChI InChI=1S/C20H16O5/c1-20(2)8-7-14-16(25-20)6-5-12(18(14)22)15-10-24-17-9-11(21)3-4-13(17)19(15)23/h3-10,21-22H,1-2H3
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n/an/a 5.34E+3n/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/Hong Kong/1/1968(H3N2)) neuraminidase by chemiluminescence based assay

J Nat Prod 77: 563-70 (2014)


Article DOI: 10.1021/np400817j
BindingDB Entry DOI: 10.7270/Q23J3GZJ
More data for this
Ligand-Target Pair
Toll-like receptor 4


(Homo sapiens (Human))		BDBM50255626
PNG
(CHEMBL4069693)
Show SMILES [Na+].[Na+].CCCCCCCCCC(=O)N[C@H]1[C@@H](OP(O)([O-])=O)O[C@H](CO)[C@@H](OP(O)([O-])=O)[C@@H]1OC(=O)CCCCCCCCC |r|
Show InChI InChI=1S/C26H51NO13P2.2Na/c1-3-5-7-9-11-13-15-17-21(29)27-23-25(38-22(30)18-16-14-12-10-8-6-4-2)24(39-41(31,32)33)20(19-28)37-26(23)40-42(34,35)36;;/h20,23-26,28H,3-19H2,1-2H3,(H,27,29)(H2,31,32,33)(H2,34,35,36);;/q;2*+1/p-2/t20-,23-,24-,25-,26-;;/m1../s1
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n/an/a 5.45E+3n/an/an/an/an/an/a



Department of Biotechnology and Biosciences , University of Milano-Bicocca , Piazza della Scienza, 2 , 20126 Milano , Italy.

Curated by ChEMBL


Assay Description
Antagonist activity at human TLR4 expressed in HEK blue cells assessed as inhibition of LPS-induced NF-kappaB activation-mediated SEAP production pre...

J Med Chem 61: 2895-2909 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01803
BindingDB Entry DOI: 10.7270/Q21N83KC
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50307927
PNG
(4-((2,6-dichlorobenzylidene)hydrazono)-1-(3-phenyl...)
Show SMILES Clc1cccc(Cl)c1\C=N\N=c1ccn(CCCc2ccccc2)cc1 |(14.77,-30.22,;13.43,-30.99,;12.1,-30.22,;10.77,-31,;10.77,-32.54,;12.11,-33.3,;12.12,-34.84,;13.43,-32.53,;14.77,-33.3,;16.1,-32.53,;17.43,-33.29,;18.77,-32.52,;20.1,-33.29,;21.43,-32.52,;21.43,-30.98,;22.77,-30.22,;24.1,-30.99,;25.44,-30.22,;26.77,-31,;26.75,-32.54,;28.09,-33.31,;29.42,-32.54,;29.42,-30.99,;28.09,-30.23,;20.1,-30.21,;18.76,-30.98,)|
Show InChI InChI=1S/C21H19Cl2N3/c22-20-9-4-10-21(23)19(20)16-24-25-18-11-14-26(15-12-18)13-5-8-17-6-2-1-3-7-17/h1-4,6-7,9-12,14-16H,5,8,13H2/b24-16+
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n/an/a 5.66E+3n/an/an/an/an/an/a



Ege-University

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE by modified Ellman's method

Bioorg Med Chem 18: 2049-59 (2010)


Article DOI: 10.1016/j.bmc.2010.01.002
BindingDB Entry DOI: 10.7270/Q2GH9J3H
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))		BDBM50307928
PNG
(1-(2,6-dichlorobenzyl)-4-((2,6-dichlorobenzylidene...)
Show SMILES Clc1cccc(Cl)c1Cn1ccc(cc1)=N\N=C\c1c(Cl)cccc1Cl |(6.37,-36.83,;6.37,-38.37,;7.71,-39.13,;7.71,-40.68,;6.37,-41.45,;5.04,-40.67,;3.7,-41.44,;5.05,-39.14,;3.72,-38.36,;2.39,-39.13,;2.38,-40.67,;1.05,-41.44,;-.28,-40.67,;-.29,-39.13,;1.05,-38.36,;-1.61,-41.44,;-2.95,-40.67,;-4.28,-41.44,;-5.62,-40.68,;-5.61,-39.14,;-4.28,-38.37,;-6.95,-38.37,;-8.28,-39.14,;-8.28,-40.69,;-6.94,-41.45,;-6.93,-42.99,)|
Show InChI InChI=1S/C19H13Cl4N3/c20-16-3-1-4-17(21)14(16)11-24-25-13-7-9-26(10-8-13)12-15-18(22)5-2-6-19(15)23/h1-11H,12H2/b24-11+
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n/an/a 6.40E+3n/an/an/an/an/an/a



Ege-University

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE by modified Ellman's method

Bioorg Med Chem 18: 2049-59 (2010)


Article DOI: 10.1016/j.bmc.2010.01.002
BindingDB Entry DOI: 10.7270/Q2GH9J3H
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)		BDBM50496211
PNG
(CHEMBL3125436)
Show SMILES CC1(C)Oc2ccc3CC(O)COc3c2C=C1 |c:17|
Show InChI InChI=1S/C14H16O3/c1-14(2)6-5-11-12(17-14)4-3-9-7-10(15)8-16-13(9)11/h3-6,10,15H,7-8H2,1-2H3
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n/an/a 6.47E+3n/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/Puerto Rico/8/1934(H1N1)) neuraminidase by chemiluminescence based assay

J Nat Prod 77: 563-70 (2014)


Article DOI: 10.1021/np400817j
BindingDB Entry DOI: 10.7270/Q23J3GZJ
More data for this
Ligand-Target Pair
Toll-like receptor 4


(Homo sapiens (Human))		BDBM50255632
PNG
(CHEMBL4100044)
Show SMILES CCCCCCCCCCCCCC(=O)N[C@H]1[C@@H](OP(O)(O)=O)O[C@H](CO)[C@@H](OP(O)(O)=O)[C@@H]1OC(=O)CCCCCCCCCCCCC |r|
Show InChI InChI=1S/C34H67NO13P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-29(37)35-31-33(46-30(38)26-24-22-20-18-16-14-12-10-8-6-4-2)32(47-49(39,40)41)28(27-36)45-34(31)48-50(42,43)44/h28,31-34,36H,3-27H2,1-2H3,(H,35,37)(H2,39,40,41)(H2,42,43,44)/t28-,31-,32-,33-,34-/m1/s1
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n/an/a 7.70E+3n/an/an/an/an/an/a



Department of Biotechnology and Biosciences , University of Milano-Bicocca , Piazza della Scienza, 2 , 20126 Milano , Italy.

Curated by ChEMBL


Assay Description
Antagonist activity at human TLR4 expressed in mouse RAW blue cells assessed as inhibition of LPS-induced NF-kappaB activation-mediated SEAP producti...

J Med Chem 61: 2895-2909 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01803
BindingDB Entry DOI: 10.7270/Q21N83KC
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50307925
PNG
(1-benzyl-4-((2,6-dichlorobenzylidene)hydrazono)-1,...)
Show SMILES Clc1cccc(Cl)c1\C=N\N=c1ccn(Cc2ccccc2)cc1 |(9.22,-23.07,;7.88,-23.84,;6.55,-23.07,;5.21,-23.84,;5.22,-25.39,;6.56,-26.15,;6.57,-27.69,;7.88,-25.38,;9.22,-26.15,;10.55,-25.37,;11.89,-26.14,;13.22,-25.37,;14.55,-26.14,;15.88,-25.37,;15.89,-23.83,;17.22,-23.06,;18.56,-23.84,;18.54,-25.38,;19.87,-26.15,;21.21,-25.38,;21.21,-23.83,;19.88,-23.07,;14.55,-23.06,;13.21,-23.83,)|
Show InChI InChI=1S/C19H15Cl2N3/c20-18-7-4-8-19(21)17(18)13-22-23-16-9-11-24(12-10-16)14-15-5-2-1-3-6-15/h1-13H,14H2/b22-13+
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n/an/a 8.00E+3n/an/an/an/an/an/a



Ege-University

Curated by ChEMBL


Assay Description
Inhibition of horse serum BuChE by modified Ellman's method

Bioorg Med Chem 18: 2049-59 (2010)


Article DOI: 10.1016/j.bmc.2010.01.002
BindingDB Entry DOI: 10.7270/Q2GH9J3H
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)		BDBM50241408
PNG
((2S)-liquiritigenin | 7-HYDROXY-2-(4-HYDROXY-PHENY...)
Show SMILES Oc1ccc(cc1)[C@@H]1CC(=O)c2ccc(O)cc2O1 |r|
Show InChI InChI=1S/C15H12O4/c16-10-3-1-9(2-4-10)14-8-13(18)12-6-5-11(17)7-15(12)19-14/h1-7,14,16-17H,8H2/t14-/m0/s1
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n/an/a 8.33E+3n/an/an/an/an/an/a



University of Innsbruck

Curated by ChEMBL


Assay Description
Inhibition of oseltamivir-resistant Influenza A virus H1N1 B/55/08 neuraminidase by chemiluminescence based assay

J Nat Prod 77: 563-70 (2014)


Article DOI: 10.1021/np400817j
BindingDB Entry DOI: 10.7270/Q23J3GZJ
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50307926
PNG
(4-((2,6-dichlorobenzylidene)hydrazono)-1-phenethyl...)
Show SMILES Clc1cccc(Cl)c1\C=N\N=c1ccn(CCc2ccccc2)cc1 |(-4.88,-30.85,;-6.21,-31.62,;-7.55,-30.85,;-8.88,-31.62,;-8.87,-33.17,;-7.54,-33.93,;-7.53,-35.47,;-6.22,-33.16,;-4.88,-33.92,;-3.55,-33.15,;-2.21,-33.92,;-.88,-33.15,;.45,-33.92,;1.78,-33.15,;1.79,-31.61,;3.12,-30.84,;4.45,-31.62,;5.79,-30.85,;7.11,-31.63,;8.45,-30.86,;8.45,-29.32,;7.11,-28.55,;5.78,-29.32,;.45,-30.84,;-.89,-31.61,)|
Show InChI InChI=1S/C20H17Cl2N3/c21-19-7-4-8-20(22)18(19)15-23-24-17-10-13-25(14-11-17)12-9-16-5-2-1-3-6-16/h1-8,10-11,13-15H,9,12H2/b23-15+
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n/an/a 9.00E+3n/an/an/an/an/an/a



Ege-University

Curated by ChEMBL


Assay Description
Inhibition of horse serum BuChE by modified Ellman's method

Bioorg Med Chem 18: 2049-59 (2010)


Article DOI: 10.1016/j.bmc.2010.01.002
BindingDB Entry DOI: 10.7270/Q2GH9J3H
More data for this
Ligand-Target Pair
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