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PubMed code 10602699

Compile data set for download or QSAR
Found 15 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kJ/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Neuraminidase


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)		BDBM50083326
PNG
(3-Acetylamino-6-dihydroxymethyl-4-guanidino-3,4-di...)
Show SMILES [#6]-[#6]-[#7](-[#6]-[#6])-[#6](=O)-[#6@@H]-1-[#8]-[#6](=[#6]-[#6@H](\[#7]=[#6](\[#7])-[#7])-[#6@H]-1-[#7]-[#6](-[#6])=O)-[#6](-[#8])-[#8] |c:9|
Show InChI InChI=1S/C14H25N5O5/c1-4-19(5-2)12(21)11-10(17-7(3)20)8(18-14(15)16)6-9(24-11)13(22)23/h6,8,10-11,13,22-23H,4-5H2,1-3H3,(H,17,20)(H4,15,16,18)/t8-,10+,11+/m0/s1
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 0.130n/an/an/an/an/an/an/an/a



University of Southampton

Curated by ChEMBL


Assay Description
Neuraminidase binding affinity in Influenza A

J Med Chem 42: 5142-52 (2000)


BindingDB Entry DOI: 10.7270/Q27M08NT
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)		BDBM50083322
PNG
(3-Acetylamino-2-diethylcarbamoyl-6-dihydroxymethyl...)
Show SMILES CCN(CC)C(=O)[C@@H]1OC(=C[C@H]([NH3+])[C@H]1NC(C)=O)C(O)O |c:9|
Show InChI InChI=1S/C13H23N3O5/c1-4-16(5-2)12(18)11-10(15-7(3)17)8(14)6-9(21-11)13(19)20/h6,8,10-11,13,19-20H,4-5,14H2,1-3H3,(H,15,17)/p+1/t8-,10+,11+/m0/s1
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 0.390n/an/an/an/an/an/an/an/a



University of Southampton

Curated by ChEMBL


Assay Description
Neuraminidase binding affinity in Influenza A

J Med Chem 42: 5142-52 (2000)


BindingDB Entry DOI: 10.7270/Q27M08NT
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)		BDBM50083320
PNG
(3-Acetylamino-6-dihydroxymethyl-2-(phenethyl-propy...)
Show SMILES CCCN(CCc1ccccc1)C(=O)[C@@H]1OC(=C[C@H]([NH3+])[C@H]1NC(C)=O)C(O)O |c:17|
Show InChI InChI=1S/C20H29N3O5/c1-3-10-23(11-9-14-7-5-4-6-8-14)19(25)18-17(22-13(2)24)15(21)12-16(28-18)20(26)27/h4-8,12,15,17-18,20,26-27H,3,9-11,21H2,1-2H3,(H,22,24)/p+1/t15-,17+,18+/m0/s1
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 0.650n/an/an/an/an/an/an/an/a



University of Southampton

Curated by ChEMBL


Assay Description
Neuraminidase binding affinity in Influenza A

J Med Chem 42: 5142-52 (2000)


BindingDB Entry DOI: 10.7270/Q27M08NT
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)		BDBM50083327
PNG
(3-Acetylamino-6-dihydroxymethyl-4-guanidino-3,4-di...)
Show SMILES [#6]-[#6]-[#6]-[#7](-[#6]-[#6]-c1ccccc1)-[#6](=O)-[#6@@H]-1-[#8]-[#6](=[#6]-[#6@H](\[#7]=[#6](\[#7])-[#7])-[#6@H]-1-[#7]-[#6](-[#6])=O)-[#6](-[#8])-[#8] |c:17|
Show InChI InChI=1S/C21H31N5O5/c1-3-10-26(11-9-14-7-5-4-6-8-14)19(28)18-17(24-13(2)27)15(25-21(22)23)12-16(31-18)20(29)30/h4-8,12,15,17-18,20,29-30H,3,9-11H2,1-2H3,(H,24,27)(H4,22,23,25)/t15-,17+,18+/m0/s1
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 0.650n/an/an/an/an/an/an/an/a



University of Southampton

Curated by ChEMBL


Assay Description
Neuraminidase binding affinity in Influenza A

J Med Chem 42: 5142-52 (2000)


BindingDB Entry DOI: 10.7270/Q27M08NT
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)		BDBM50083333
PNG
(CHEMBL348207 | N-[6-Dihydroxymethyl-4-guanidino-2-...)
Show SMILES [#6]-[#6](=O)-[#7]-[#6@@H]-1-[#6@H](-[#6]=[#6](-[#8]-[#6@H]-1-[#6](-[#8])-[#6@H](-[#8])-[#6]-[#8])-[#6](-[#8])-[#8])\[#7]=[#6](\[#7])-[#7] |c:6|
Show InChI InChI=1S/C12H22N4O7/c1-4(18)15-8-5(16-12(13)14)2-7(11(21)22)23-10(8)9(20)6(19)3-17/h2,5-6,8-11,17,19-22H,3H2,1H3,(H,15,18)(H4,13,14,16)/t5-,6+,8+,9?,10+/m0/s1
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 1n/an/an/an/an/an/an/an/a



University of Southampton

Curated by ChEMBL


Assay Description
Neuraminidase binding affinity in Influenza A

J Med Chem 42: 5142-52 (2000)


BindingDB Entry DOI: 10.7270/Q27M08NT
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)		BDBM50083328
PNG
(3-Acetylamino-6-dihydroxymethyl-4-guanidino-3,4-di...)
Show SMILES [#6]-[#7](-[#6])-[#6](=O)-[#6@@H]-1-[#8]-[#6](=[#6]-[#6@H](\[#7]=[#6](\[#7])-[#7])-[#6@H]-1-[#7]-[#6](-[#6])=O)-[#6](-[#8])-[#8] |c:7|
Show InChI InChI=1S/C12H21N5O5/c1-5(18)15-8-6(16-12(13)14)4-7(11(20)21)22-9(8)10(19)17(2)3/h4,6,8-9,11,20-21H,1-3H3,(H,15,18)(H4,13,14,16)/t6-,8+,9+/m0/s1
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 3.30n/an/an/an/an/an/an/an/a



University of Southampton

Curated by ChEMBL


Assay Description
Neuraminidase binding affinity in Influenza A

J Med Chem 42: 5142-52 (2000)


BindingDB Entry DOI: 10.7270/Q27M08NT
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)		BDBM50083324
PNG
((2R,3R,4S)-3-Acetylamino-6-dihydroxymethyl-2-((R)-...)
Show SMILES CC(=O)N[C@@H]1[C@@H]([NH3+])C=C(O[C@H]1C(O)[C@H](O)CO)C(O)O |c:7|
Show InChI InChI=1S/C11H20N2O7/c1-4(15)13-8-5(12)2-7(11(18)19)20-10(8)9(17)6(16)3-14/h2,5-6,8-11,14,16-19H,3,12H2,1H3,(H,13,15)/p+1/t5-,6+,8+,9?,10+/m0/s1
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 40n/an/an/an/an/an/an/an/a



University of Southampton

Curated by ChEMBL


Assay Description
Neuraminidase binding affinity in Influenza A

J Med Chem 42: 5142-52 (2000)


BindingDB Entry DOI: 10.7270/Q27M08NT
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)		BDBM50083332
PNG
((2R,3R,4R)-3-Acetylamino-6-dihydroxymethyl-2-((R)-...)
Show SMILES CC(=O)N[C@@H]1[C@H]([NH3+])C=C(O[C@H]1C(O)[C@H](O)CO)C(O)O |c:7|
Show InChI InChI=1S/C11H20N2O7/c1-4(15)13-8-5(12)2-7(11(18)19)20-10(8)9(17)6(16)3-14/h2,5-6,8-11,14,16-19H,3,12H2,1H3,(H,13,15)/p+1/t5-,6-,8-,9?,10-/m1/s1
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 100n/an/an/an/an/an/an/an/a



University of Southampton

Curated by ChEMBL


Assay Description
Neuraminidase binding affinity in Influenza A

J Med Chem 42: 5142-52 (2000)


BindingDB Entry DOI: 10.7270/Q27M08NT
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)		BDBM50083325
PNG
(3-Acetylamino-6-dihydroxymethyl-2-dimethylcarbamoy...)
Show SMILES CN(C)C(=O)[C@@H]1OC(=C[C@H]([NH3+])[C@H]1NC(C)=O)C(O)O |c:7|
Show InChI InChI=1S/C11H19N3O5/c1-5(15)13-8-6(12)4-7(11(17)18)19-9(8)10(16)14(2)3/h4,6,8-9,11,17-18H,12H2,1-3H3,(H,13,15)/p+1/t6-,8+,9+/m0/s1
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 310n/an/an/an/an/an/an/an/a



University of Southampton

Curated by ChEMBL


Assay Description
Neuraminidase binding affinity in Influenza A

J Med Chem 42: 5142-52 (2000)


BindingDB Entry DOI: 10.7270/Q27M08NT
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)		BDBM50083331
PNG
(3-Acetylamino-6-dihydroxymethyl-4-guanidino-3,4-di...)
Show SMILES [#6]-[#7]-[#6](=O)-[#6@@H]-1-[#8]-[#6](=[#6]-[#6@H](\[#7]=[#6](\[#7])-[#7])-[#6@H]-1-[#7]-[#6](-[#6])=O)-[#6](-[#8])-[#8] |c:6|
Show InChI InChI=1S/C11H19N5O5/c1-4(17)15-7-5(16-11(12)13)3-6(10(19)20)21-8(7)9(18)14-2/h3,5,7-8,10,19-20H,1-2H3,(H,14,18)(H,15,17)(H4,12,13,16)/t5-,7+,8+/m0/s1
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 910n/an/an/an/an/an/an/an/a



University of Southampton

Curated by ChEMBL


Assay Description
Neuraminidase binding affinity in Influenza A

J Med Chem 42: 5142-52 (2000)


BindingDB Entry DOI: 10.7270/Q27M08NT
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)		BDBM50083319
PNG
(3-Acetylamino-6-dihydroxymethyl-2-phenethylcarbamo...)
Show SMILES CC(=O)N[C@@H]1[C@@H]([NH3+])C=C(O[C@H]1C(=O)NCCc1ccccc1)C(O)O |c:7|
Show InChI InChI=1S/C17H23N3O5/c1-10(21)20-14-12(18)9-13(17(23)24)25-15(14)16(22)19-8-7-11-5-3-2-4-6-11/h2-6,9,12,14-15,17,23-24H,7-8,18H2,1H3,(H,19,22)(H,20,21)/p+1/t12-,14+,15+/m0/s1
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 1.57E+3n/an/an/an/an/an/an/an/a



University of Southampton

Curated by ChEMBL


Assay Description
Neuraminidase binding affinity in Influenza A

J Med Chem 42: 5142-52 (2000)


BindingDB Entry DOI: 10.7270/Q27M08NT
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)		BDBM50083321
PNG
(3-Acetylamino-6-dihydroxymethyl-2-ethylcarbamoyl-3...)
Show SMILES CCNC(=O)[C@@H]1OC(=C[C@H]([NH3+])[C@H]1NC(C)=O)C(O)O |c:7|
Show InChI InChI=1S/C11H19N3O5/c1-3-13-10(16)9-8(14-5(2)15)6(12)4-7(19-9)11(17)18/h4,6,8-9,11,17-18H,3,12H2,1-2H3,(H,13,16)(H,14,15)/p+1/t6-,8+,9+/m0/s1
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 1.69E+3n/an/an/an/an/an/an/an/a



University of Southampton

Curated by ChEMBL


Assay Description
Neuraminidase binding affinity in Influenza A

J Med Chem 42: 5142-52 (2000)


BindingDB Entry DOI: 10.7270/Q27M08NT
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)		BDBM50083323
PNG
(CHEMBL148966 | N-[(2R,3R,4S)-6-Dihydroxymethyl-4-h...)
Show SMILES CC(=O)N[C@@H]1[C@@H](O)C=C(O[C@H]1C(O)[C@H](O)CO)C(O)O |c:7|
Show InChI InChI=1S/C11H19NO8/c1-4(14)12-8-5(15)2-7(11(18)19)20-10(8)9(17)6(16)3-13/h2,5-6,8-11,13,15-19H,3H2,1H3,(H,12,14)/t5-,6+,8+,9?,10+/m0/s1
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 4.00E+3n/an/an/an/an/an/an/an/a



University of Southampton

Curated by ChEMBL


Assay Description
Neuraminidase binding affinity in Influenza A

J Med Chem 42: 5142-52 (2000)


BindingDB Entry DOI: 10.7270/Q27M08NT
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)		BDBM50083329
PNG
(CHEMBL147080 | [(2R,3R,4S)-3-Acetylamino-6-dihydro...)
Show SMILES CC(=O)N[C@H]1[C@@H](OC(=C[C@@H]1[N+](C)(C)C)C(O)O)C(O)[C@H](O)CO |c:7|
Show InChI InChI=1S/C14H26N2O7/c1-7(18)15-11-8(16(2,3)4)5-10(14(21)22)23-13(11)12(20)9(19)6-17/h5,8-9,11-14,17,19-22H,6H2,1-4H3/p+1/t8-,9+,11+,12?,13+/m0/s1
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 1.00E+4n/an/an/an/an/an/an/an/a



University of Southampton

Curated by ChEMBL


Assay Description
Neuraminidase binding affinity in Influenza A

J Med Chem 42: 5142-52 (2000)


BindingDB Entry DOI: 10.7270/Q27M08NT
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)		BDBM50083330
PNG
(3-Acetylamino-6-dihydroxymethyl-2-methylcarbamoyl-...)
Show SMILES CNC(=O)[C@@H]1OC(=C[C@H]([NH3+])[C@H]1NC(C)=O)C(O)O |c:6|
Show InChI InChI=1S/C10H17N3O5/c1-4(14)13-7-5(11)3-6(10(16)17)18-8(7)9(15)12-2/h3,5,7-8,10,16-17H,11H2,1-2H3,(H,12,15)(H,13,14)/p+1/t5-,7+,8+/m0/s1
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 2.40E+4n/an/an/an/an/an/an/an/a



University of Southampton

Curated by ChEMBL


Assay Description
Neuraminidase binding affinity in Influenza A

J Med Chem 42: 5142-52 (2000)


BindingDB Entry DOI: 10.7270/Q27M08NT
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%