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Compile Data Set for Download or QSAR

Found 283 hits with Last Name = 'nguyen' and Initial = 'ph'   
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
Sialidase


(Clostridium perfringens)
BDBM50311581
PNG
(CHEMBL1086764 | erysubin E)
Show SMILES CC(C)=CCc1cc2[C@@H]3Oc4c(ccc5OC(C)(C)C=Cc45)[C@]3(O)COc2cc1O
Show InChI InChI=1S/C25H26O5/c1-14(2)5-6-15-11-17-21(12-19(15)26)28-13-25(27)18-7-8-20-16(22(18)29-23(17)25)9-10-24(3,4)30-20/h5,7-12,23,26-27H,6,13H2,1-4H3/t23-,25+/m0/s1
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240n/an/an/an/an/an/an/an/a



Chosun University

Curated by ChEMBL


Assay Description
Noncompetitive inhibition of Clostridium perfringens neuraminidase


Bioorg Med Chem 18: 3335-44 (2010)


Article DOI: 10.1016/j.bmc.2010.03.005
BindingDB Entry DOI: 10.7270/Q2MW2HBM
More data for this
Ligand-Target Pair
Sialidase


(Clostridium perfringens)
BDBM50317430
PNG
(CHEMBL454849 | Erythrabyssin I | cristacarpin | cr...)
Show SMILES COc1ccc2c(O[C@H]3c4ccc(O)cc4OC[C@@]23O)c1CC=C(C)C
Show InChI InChI=1S/C21H22O5/c1-12(2)4-6-14-17(24-3)9-8-16-19(14)26-20-15-7-5-13(22)10-18(15)25-11-21(16,20)23/h4-5,7-10,20,22-23H,6,11H2,1-3H3/t20-,21+/m0/s1
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310n/an/an/an/an/an/an/an/a



Chosun University

Curated by ChEMBL


Assay Description
Noncompetitive inhibition of Clostridium perfringens neuraminidase


Bioorg Med Chem 18: 3335-44 (2010)


Article DOI: 10.1016/j.bmc.2010.03.005
BindingDB Entry DOI: 10.7270/Q2MW2HBM
More data for this
Ligand-Target Pair
Sialidase


(Clostridium perfringens)
BDBM50317435
PNG
(CHEMBL1096406 | Erythribyssin O)
Show SMILES CC(C)=CCc1c(O)ccc2c3COc4cc(O)c(C=O)cc4-c3oc12
Show InChI InChI=1S/C21H18O5/c1-11(2)3-4-14-17(23)6-5-13-16-10-25-19-8-18(24)12(9-22)7-15(19)21(16)26-20(13)14/h3,5-9,23-24H,4,10H2,1-2H3
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1.21E+3n/an/an/an/an/an/an/an/a



Chosun University

Curated by ChEMBL


Assay Description
Noncompetitive inhibition of Clostridium perfringens neuraminidase


Bioorg Med Chem 18: 3335-44 (2010)


Article DOI: 10.1016/j.bmc.2010.03.005
BindingDB Entry DOI: 10.7270/Q2MW2HBM
More data for this
Ligand-Target Pair
Sialidase


(Clostridium perfringens)
BDBM50311583
PNG
(Abyssinone II | CHEMBL508534 | phaseolidin | phase...)
Show SMILES CC(C)=CCc1c2O[C@@H]3[C@@H](COc4cc(O)ccc34)c2ccc1O
Show InChI InChI=1S/C20H20O4/c1-11(2)3-5-14-17(22)8-7-13-16-10-23-18-9-12(21)4-6-15(18)20(16)24-19(13)14/h3-4,6-9,16,20-22H,5,10H2,1-2H3/t16-,20-/m0/s1
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1.78E+3n/an/an/an/an/an/an/an/a



Chosun University

Curated by ChEMBL


Assay Description
Noncompetitive inhibition of Clostridium perfringens neuraminidase


Bioorg Med Chem 18: 3335-44 (2010)


Article DOI: 10.1016/j.bmc.2010.03.005
BindingDB Entry DOI: 10.7270/Q2MW2HBM
More data for this
Ligand-Target Pair
Sialidase


(Clostridium perfringens)
BDBM50311586
PNG
(CHEMBL1088462 | erystagallin A)
Show SMILES COc1ccc2c(O[C@H]3c4cc(CC=C(C)C)c(O)cc4OC[C@@]23O)c1CC=C(C)C
Show InChI InChI=1S/C26H30O5/c1-15(2)6-8-17-12-19-23(13-21(17)27)30-14-26(28)20-10-11-22(29-5)18(9-7-16(3)4)24(20)31-25(19)26/h6-7,10-13,25,27-28H,8-9,14H2,1-5H3/t25-,26+/m0/s1
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1.80E+3n/an/an/an/an/an/an/an/a



Chosun University

Curated by ChEMBL


Assay Description
Noncompetitive inhibition of Clostridium perfringens neuraminidase


Bioorg Med Chem 18: 3335-44 (2010)


Article DOI: 10.1016/j.bmc.2010.03.005
BindingDB Entry DOI: 10.7270/Q2MW2HBM
More data for this
Ligand-Target Pair
Sialidase


(Clostridium perfringens)
BDBM50317436
PNG
(CHEMBL1096407 | calopocarpin)
Show SMILES CC(C)=CCc1cc2[C@@H]3Oc4cc(O)ccc4[C@@H]3COc2cc1O
Show InChI InChI=1S/C20H20O4/c1-11(2)3-4-12-7-15-18(9-17(12)22)23-10-16-14-6-5-13(21)8-19(14)24-20(15)16/h3,5-9,16,20-22H,4,10H2,1-2H3/t16-,20-/m0/s1
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2.09E+3n/an/an/an/an/an/an/an/a



Chosun University

Curated by ChEMBL


Assay Description
Noncompetitive inhibition of Clostridium perfringens neuraminidase


Bioorg Med Chem 18: 3335-44 (2010)


Article DOI: 10.1016/j.bmc.2010.03.005
BindingDB Entry DOI: 10.7270/Q2MW2HBM
More data for this
Ligand-Target Pair
Sialidase


(Clostridium perfringens)
BDBM50317434
PNG
(CHEMBL1097045 | eryvarin D)
Show SMILES COc1ccc2c3COc4cc(O)ccc4-c3oc2c1CC=C(C)C
Show InChI InChI=1S/C21H20O4/c1-12(2)4-6-15-18(23-3)9-8-14-17-11-24-19-10-13(22)5-7-16(19)21(17)25-20(14)15/h4-5,7-10,22H,6,11H2,1-3H3
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2.55E+3n/an/an/an/an/an/an/an/a



Chosun University

Curated by ChEMBL


Assay Description
Noncompetitive inhibition of Clostridium perfringens neuraminidase


Bioorg Med Chem 18: 3335-44 (2010)


Article DOI: 10.1016/j.bmc.2010.03.005
BindingDB Entry DOI: 10.7270/Q2MW2HBM
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50060922
PNG
(CHEMBL3394769)
Show SMILES OCc1ccc(-c2ccc(O)cc2)c(C(=C2C=CC(=O)C=C2)c2ccc(O)cc2)c1C#Cc1ccc(O)cc1
Show InChI InChI=1S/C34H24O5/c35-21-26-10-20-31(23-4-13-28(37)14-5-23)34(32(26)19-3-22-1-11-27(36)12-2-22)33(24-6-15-29(38)16-7-24)25-8-17-30(39)18-9-25/h1-2,4-18,20,35-38H,21H2
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3.00E+3n/an/an/an/an/an/an/an/a



Catholic University of Daegu

Curated by ChEMBL


Assay Description
Mixed-competitive inhibition of human recombinant PTP1B using p-nitrophenylphosphate as substrate by Lineweaver-Burk plot analysis


J Nat Prod 78: 34-42 (2015)


Article DOI: 10.1021/np5005856
BindingDB Entry DOI: 10.7270/Q2TX3H15
More data for this
Ligand-Target Pair
Sialidase


(Clostridium perfringens)
BDBM50317431
PNG
(CHEMBL1098413 | demethylmedicarpin)
Show SMILES Oc1ccc2[C@@H]3COc4cc(O)ccc4[C@@H]3Oc2c1
Show InChI InChI=1S/C15H12O4/c16-8-2-4-11-13(5-8)18-7-12-10-3-1-9(17)6-14(10)19-15(11)12/h1-6,12,15-17H,7H2/t12-,15-/m0/s1
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3.83E+3n/an/an/an/an/an/an/an/a



Chosun University

Curated by ChEMBL


Assay Description
Noncompetitive inhibition of Clostridium perfringens neuraminidase


Bioorg Med Chem 18: 3335-44 (2010)


Article DOI: 10.1016/j.bmc.2010.03.005
BindingDB Entry DOI: 10.7270/Q2MW2HBM
More data for this
Ligand-Target Pair
Sialidase


(Clostridium perfringens)
BDBM50317437
PNG
(CHEMBL1096408 | Erythribyssin L)
Show SMILES CC(C)=CCc1c2O[C@@H]3[C@@H](COc4cc5OC(C)(C)C(O)Cc5cc34)c2ccc1O
Show InChI InChI=1S/C25H28O5/c1-13(2)5-6-16-19(26)8-7-15-18-12-28-21-11-20-14(10-22(27)25(3,4)30-20)9-17(21)24(18)29-23(15)16/h5,7-9,11,18,22,24,26-27H,6,10,12H2,1-4H3/t18-,22?,24-/m0/s1
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4.13E+3n/an/an/an/an/an/an/an/a



Chosun University

Curated by ChEMBL


Assay Description
Noncompetitive inhibition of Clostridium perfringens neuraminidase


Bioorg Med Chem 18: 3335-44 (2010)


Article DOI: 10.1016/j.bmc.2010.03.005
BindingDB Entry DOI: 10.7270/Q2MW2HBM
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50093525
PNG
(TAIWANIAFLAVONE | taiwaniaflavone)
Show SMILES Oc1ccc(cc1)-c1oc2cc(O)cc(O)c2c(=O)c1-c1cc(ccc1O)-c1cc(=O)c2c(O)cc(O)cc2o1
Show InChI InChI=1S/C30H18O10/c31-15-4-1-13(2-5-15)30-26(29(38)28-21(36)9-17(33)11-25(28)40-30)18-7-14(3-6-19(18)34)23-12-22(37)27-20(35)8-16(32)10-24(27)39-23/h1-12,31-36H
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4.50E+3n/an/an/an/an/an/an/an/a



Catholic University of Daegu

Curated by ChEMBL


Assay Description
Mixed-competitive inhibition of human recombinant PTP1B using p-NPP as substrate preincubated for 10 mins followed by substrate addition measured aft...


Bioorg Med Chem 23: 3730-7 (2015)


Article DOI: 10.1016/j.bmc.2015.04.007
BindingDB Entry DOI: 10.7270/Q25T3N81
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50259862
PNG
(13,II8-biapigenin | 3,8''-biapigenin | CHEMBL51525...)
Show SMILES Oc1ccc(cc1)-c1cc(=O)c2c(O)cc(O)c(-c3c(oc4cc(O)cc(O)c4c3=O)-c3ccc(O)cc3)c2o1
Show InChI InChI=1S/C30H18O10/c31-15-5-1-13(2-6-15)22-12-21(37)24-19(35)11-20(36)26(30(24)39-22)27-28(38)25-18(34)9-17(33)10-23(25)40-29(27)14-3-7-16(32)8-4-14/h1-12,31-36H
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4.60E+3n/an/an/an/an/an/an/an/a



Catholic University of Daegu

Curated by ChEMBL


Assay Description
Mixed-competitive inhibition of human recombinant PTP1B using p-NPP as substrate preincubated for 10 mins followed by substrate addition measured aft...


Bioorg Med Chem 23: 3730-7 (2015)


Article DOI: 10.1016/j.bmc.2015.04.007
BindingDB Entry DOI: 10.7270/Q25T3N81
More data for this
Ligand-Target Pair
Sialidase


(Clostridium perfringens)
BDBM50317438
PNG
(Abyssinone I | CHEMBL448350 | phaseollin)
Show SMILES CC1(C)Oc2ccc3[C@@H]4COc5cc(O)ccc5[C@@H]4Oc3c2C=C1
Show InChI InChI=1S/C20H18O4/c1-20(2)8-7-14-16(24-20)6-5-12-15-10-22-17-9-11(21)3-4-13(17)19(15)23-18(12)14/h3-9,15,19,21H,10H2,1-2H3/t15-,19-/m0/s1
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4.84E+3n/an/an/an/an/an/an/an/a



Chosun University

Curated by ChEMBL


Assay Description
Competitive inhibition of Clostridium perfringens neuraminidase


Bioorg Med Chem 18: 3335-44 (2010)


Article DOI: 10.1016/j.bmc.2010.03.005
BindingDB Entry DOI: 10.7270/Q2MW2HBM
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50148911
PNG
((3beta)-3-hydroxyurs-12-en-28-oic acid | 3beta-hyd...)
Show SMILES C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(O)=O
Show InChI InChI=1S/C30H48O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21+,22-,23+,24+,27+,28-,29-,30+/m1/s1
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6.40E+3n/an/an/an/an/an/an/an/a



Catholic University of Daegu

Curated by ChEMBL


Assay Description
Mixed-competitive inhibition of human recombinant PTP1B using p-NPP as substrate preincubated for 10 mins followed by substrate addition measured aft...


Bioorg Med Chem 23: 3730-7 (2015)


Article DOI: 10.1016/j.bmc.2015.04.007
BindingDB Entry DOI: 10.7270/Q25T3N81
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50323212
PNG
(6-[5-(5,7-Dihydroxy-4-oxo-4H-chromen-2-yl)-2-hydro...)
Show SMILES Oc1ccc(cc1)-c1cc(=O)c2c(O)c(c(O)cc2o1)-c1cc(ccc1O)-c1cc(O)c2c(cc(O)cc2=O)o1
Show InChI InChI=1S/C30H18O10/c31-15-4-1-13(2-5-15)23-11-22(37)29-26(39-23)12-20(35)27(30(29)38)17-7-14(3-6-18(17)33)24-10-21(36)28-19(34)8-16(32)9-25(28)40-24/h1-12,31-33,35-36,38H
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6.80E+3n/an/an/an/an/an/an/an/a



Catholic University of Daegu

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PTP1B using p-NPP as substrate preincubated for 10 mins followed by substrate addition measured after 20 mins by micr...


Bioorg Med Chem 23: 3730-7 (2015)


Article DOI: 10.1016/j.bmc.2015.04.007
BindingDB Entry DOI: 10.7270/Q25T3N81
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50129952
PNG
(2-(3-(5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-c...)
Show SMILES Oc1ccc(cc1)-c1cc(=O)c2c(O)cc(O)c(-c3cc(ccc3O)-c3cc(O)c4c(cc(O)cc4=O)o3)c2o1
Show InChI InChI=1S/C30H18O10/c31-15-4-1-13(2-5-15)24-12-23(38)29-21(36)10-20(35)27(30(29)40-24)17-7-14(3-6-18(17)33)25-11-22(37)28-19(34)8-16(32)9-26(28)39-25/h1-12,31-33,35-37H
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7.80E+3n/an/an/an/an/an/an/an/a



Catholic University of Daegu

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PTP1B using p-NPP as substrate preincubated for 10 mins followed by substrate addition measured after 20 mins by micr...


Bioorg Med Chem 23: 3730-7 (2015)


Article DOI: 10.1016/j.bmc.2015.04.007
BindingDB Entry DOI: 10.7270/Q25T3N81
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50060921
PNG
(CHEMBL3394770)
Show SMILES COc1ccc(cc1)C(=C1C=CC(=O)C=C1)c1c(ccc(CO)c1C#Cc1ccc(O)cc1)-c1ccc(O)cc1
Show InChI InChI=1S/C35H26O5/c1-40-31-18-9-26(10-19-31)34(25-7-16-30(39)17-8-25)35-32(24-5-14-29(38)15-6-24)21-11-27(22-36)33(35)20-4-23-2-12-28(37)13-3-23/h2-3,5-19,21,36-38H,22H2,1H3
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8.90E+3n/an/an/an/an/an/an/an/a



Catholic University of Daegu

Curated by ChEMBL


Assay Description
Mixed-competitive inhibition of human recombinant PTP1B using p-nitrophenylphosphate as substrate by Lineweaver-Burk plot analysis


J Nat Prod 78: 34-42 (2015)


Article DOI: 10.1021/np5005856
BindingDB Entry DOI: 10.7270/Q2TX3H15
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50060920
PNG
(CHEMBL3394771)
Show SMILES OCc1ccc(-c2ccc(O)cc2O)c(c1C#Cc1ccc(O)cc1)C(O)(c1ccc(O)cc1)c1ccc(O)cc1
Show InChI InChI=1S/C34H26O7/c35-20-22-4-17-31(30-18-15-28(39)19-32(30)40)33(29(22)16-3-21-1-9-25(36)10-2-21)34(41,23-5-11-26(37)12-6-23)24-7-13-27(38)14-8-24/h1-2,4-15,17-19,35-41H,20H2
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1.03E+4n/an/an/an/an/an/an/an/a



Catholic University of Daegu

Curated by ChEMBL


Assay Description
Noncompetitive inhibition of human recombinant PTP1B using p-nitrophenylphosphate as substrate by Lineweaver-Burk plot analysis


J Nat Prod 78: 34-42 (2015)


Article DOI: 10.1021/np5005856
BindingDB Entry DOI: 10.7270/Q2TX3H15
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50093524
PNG
(CHEMBL3585680)
Show SMILES Oc1ccc(cc1)-c1cc(=O)c2ccc(O)c(-c3cc([C@@H]4CC(=O)c5c(O)cc(O)cc5O4)c(O)cc3O)c2o1
Show InChI InChI=1S/C30H20O10/c31-14-3-1-13(2-4-14)25-11-22(36)16-5-6-19(33)28(30(16)40-25)18-9-17(20(34)10-21(18)35)26-12-24(38)29-23(37)7-15(32)8-27(29)39-26/h1-11,26,31-35,37H,12H2/t26-/m0/s1
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1.04E+4n/an/an/an/an/an/an/an/a



Catholic University of Daegu

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PTP1B using p-NPP as substrate preincubated for 10 mins followed by substrate addition measured after 20 mins by micr...


Bioorg Med Chem 23: 3730-7 (2015)


Article DOI: 10.1016/j.bmc.2015.04.007
BindingDB Entry DOI: 10.7270/Q25T3N81
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50323213
PNG
(CHEMBL1208973 | cupressuflavone)
Show SMILES Oc1ccc(cc1)-c1cc(=O)c2c(O)cc(O)c(-c3c(O)cc(O)c4c3oc(cc4=O)-c3ccc(O)cc3)c2o1
Show InChI InChI=1S/C30H18O10/c31-15-5-1-13(2-6-15)23-11-21(37)25-17(33)9-19(35)27(29(25)39-23)28-20(36)10-18(34)26-22(38)12-24(40-30(26)28)14-3-7-16(32)8-4-14/h1-12,31-36H
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1.07E+4n/an/an/an/an/an/an/an/a



Catholic University of Daegu

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PTP1B using p-NPP as substrate preincubated for 10 mins followed by substrate addition measured after 20 mins by micr...


Bioorg Med Chem 23: 3730-7 (2015)


Article DOI: 10.1016/j.bmc.2015.04.007
BindingDB Entry DOI: 10.7270/Q25T3N81
More data for this
Ligand-Target Pair
Sialidase


(Clostridium perfringens)
BDBM50317433
PNG
(CHEMBL1098729 | isoneorautenol)
Show SMILES CC1(C)Oc2cc3O[C@@H]4[C@@H](COc5cc(O)ccc45)c3cc2C=C1
Show InChI InChI=1S/C20H18O4/c1-20(2)6-5-11-7-14-15-10-22-17-8-12(21)3-4-13(17)19(15)23-18(14)9-16(11)24-20/h3-9,15,19,21H,10H2,1-2H3/t15-,19-/m0/s1
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1.10E+4n/an/an/an/an/an/an/an/a



Chosun University

Curated by ChEMBL


Assay Description
Noncompetitive inhibition of Clostridium perfringens neuraminidase


Bioorg Med Chem 18: 3335-44 (2010)


Article DOI: 10.1016/j.bmc.2010.03.005
BindingDB Entry DOI: 10.7270/Q2MW2HBM
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)
BDBM50482873
PNG
(CHEBI:70659 | CHEMBL1271362)
Show SMILES COc1cc(O)c(C)c(O)c1C(=O)\C=C\c1ccccc1
Show InChI InChI=1S/C17H16O4/c1-11-14(19)10-15(21-2)16(17(11)20)13(18)9-8-12-6-4-3-5-7-12/h3-10,19-20H,1-2H3/b9-8+
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1.20E+4n/an/an/an/an/an/an/an/a



Chosun University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/California/08/2009(H1N1)) neuraminidase expressed in human 293T cells by Dixon plot analysis


J Nat Prod 73: 1636-42 (2010)

More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50060918
PNG
(SELAGINELLIN | Selaginellin)
Show SMILES Oc1ccc(cc1)C#Cc1cccc(-c2ccc(O)cc2)c1C(=C1C=CC(=O)C=C1)c1ccccc1
Show InChI InChI=1S/C33H22O3/c34-28-17-10-23(11-18-28)9-12-26-7-4-8-31(24-13-19-29(35)20-14-24)33(26)32(25-5-2-1-3-6-25)27-15-21-30(36)22-16-27/h1-8,10-11,13-22,34-35H
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1.39E+4n/an/an/an/an/an/an/an/a



Catholic University of Daegu

Curated by ChEMBL


Assay Description
Mixed-competitive inhibition of human recombinant PTP1B using p-nitrophenylphosphate as substrate by Lineweaver-Burk plot analysis


J Nat Prod 78: 34-42 (2015)


Article DOI: 10.1021/np5005856
BindingDB Entry DOI: 10.7270/Q2TX3H15
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50093523
PNG
(CHEMBL3585679 | PTP1B spring 6 (6))
Show SMILES OCc1ccc(-c2ccc(O)cc2)c(C(O)=O)c1C#Cc1ccc(O)cc1
Show InChI InChI=1S/C22H16O5/c23-13-16-6-12-19(15-4-9-18(25)10-5-15)21(22(26)27)20(16)11-3-14-1-7-17(24)8-2-14/h1-2,4-10,12,23-25H,13H2,(H,26,27)
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1.45E+4n/an/an/an/an/an/an/an/a



Catholic University of Daegu

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PTP1B using p-NPP as substrate preincubated for 10 mins followed by substrate addition measured after 20 mins by micr...


Bioorg Med Chem 23: 3730-7 (2015)


Article DOI: 10.1016/j.bmc.2015.04.007
BindingDB Entry DOI: 10.7270/Q25T3N81
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50060919
PNG
(CHEMBL3394772)
Show SMILES COCc1ccc(-c2ccc(O)cc2O)c(c1C#Cc1ccc(O)cc1)C(O)(c1ccc(O)cc1)c1ccc(O)cc1
Show InChI InChI=1S/C35H28O7/c1-42-21-23-5-18-32(31-19-16-29(39)20-33(31)40)34(30(23)17-4-22-2-10-26(36)11-3-22)35(41,24-6-12-27(37)13-7-24)25-8-14-28(38)15-9-25/h2-3,5-16,18-20,36-41H,21H2,1H3
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1.51E+4n/an/an/an/an/an/an/an/a



Catholic University of Daegu

Curated by ChEMBL


Assay Description
Uncompetitive inhibition of human recombinant PTP1B using p-nitrophenylphosphate as substrate by Lineweaver-Burk plot analysis


J Nat Prod 78: 34-42 (2015)


Article DOI: 10.1021/np5005856
BindingDB Entry DOI: 10.7270/Q2TX3H15
More data for this
Ligand-Target Pair
Sialidase


(Clostridium perfringens)
BDBM50317439
PNG
(CHEMBL1095422 | erysubin D)
Show SMILES CC(C)=CCc1cc2[C@@H]3Oc4c(ccc5OC(C)(C)C(O)Cc45)[C@@H]3COc2cc1O
Show InChI InChI=1S/C25H28O5/c1-13(2)5-6-14-9-16-21(11-19(14)26)28-12-18-15-7-8-20-17(23(15)29-24(16)18)10-22(27)25(3,4)30-20/h5,7-9,11,18,22,24,26-27H,6,10,12H2,1-4H3/t18-,22?,24-/m0/s1
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1.52E+4n/an/an/an/an/an/an/an/a



Chosun University

Curated by ChEMBL


Assay Description
Competitive inhibition of Clostridium perfringens neuraminidase


Bioorg Med Chem 18: 3335-44 (2010)


Article DOI: 10.1016/j.bmc.2010.03.005
BindingDB Entry DOI: 10.7270/Q2MW2HBM
More data for this
Ligand-Target Pair
Sialidase


(Clostridium perfringens)
BDBM50317432
PNG
(CHEMBL1098728 | NEORAUTENOL)
Show SMILES CC1(C)Oc2cc3OC[C@@H]4[C@@H](Oc5cc(O)ccc45)c3cc2C=C1
Show InChI InChI=1S/C20H18O4/c1-20(2)6-5-11-7-14-17(9-16(11)24-20)22-10-15-13-4-3-12(21)8-18(13)23-19(14)15/h3-9,15,19,21H,10H2,1-2H3/t15-,19-/m0/s1
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2.17E+4n/an/an/an/an/an/an/an/a



Chosun University

Curated by ChEMBL


Assay Description
Noncompetitive inhibition of Clostridium perfringens neuraminidase


Bioorg Med Chem 18: 3335-44 (2010)


Article DOI: 10.1016/j.bmc.2010.03.005
BindingDB Entry DOI: 10.7270/Q2MW2HBM
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)
BDBM50482872
PNG
(CHEBI:70655 | CHEMBL1271157)
Show SMILES COc1c(C)c(O)c(C)c(O)c1C(=O)\C=C\c1ccc(O)cc1
Show InChI InChI=1S/C18H18O5/c1-10-16(21)11(2)18(23-3)15(17(10)22)14(20)9-6-12-4-7-13(19)8-5-12/h4-9,19,21-22H,1-3H3/b9-6+
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2.49E+4n/an/an/an/an/an/an/an/a



Chosun University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/California/08/2009(H1N1)) neuraminidase expressed in human 293T cells by Dixon plot analysis


J Nat Prod 73: 1636-42 (2010)

More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)
BDBM50483016
PNG
(ERYTHRADDISON B)
Show SMILES COc1ccc(\C(C=O)=C/c2ccc(O)cc2OC)c(O)c1
Show InChI InChI=1S/C17H16O5/c1-21-14-5-6-15(16(20)9-14)12(10-18)7-11-3-4-13(19)8-17(11)22-2/h3-10,19-20H,1-2H3/b12-7-
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3.26E+4n/an/an/an/an/an/an/an/a



Chosun University

Curated by ChEMBL


Assay Description
Non-competitive inhibition of influenza A virus H1N1 Neuraminidase using 4-methylumbelliferyl-alpha-D-N-acetylneuraminic acid sodium salt hydrate sub...


Bioorg Med Chem Lett 20: 6430-4 (2010)

More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)
BDBM50482871
PNG
(CHEBI:66265 | CHEMBL509947)
Show SMILES COc1c(C)c(O)c(C)c(O)c1C(=O)\C=C\c1ccccc1O
Show InChI InChI=1S/C18H18O5/c1-10-16(21)11(2)18(23-3)15(17(10)22)14(20)9-8-12-6-4-5-7-13(12)19/h4-9,19,21-22H,1-3H3/b9-8+
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3.41E+4n/an/an/an/an/an/an/an/a



Chosun University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/California/08/2009(H1N1)) neuraminidase expressed in human 293T cells by Dixon plot analysis


J Nat Prod 73: 1636-42 (2010)

More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)
BDBM50482882
PNG
(CHEBI:70658 | CHEMBL463095)
Show SMILES COc1c(C)c(O)c(C)c(O)c1C(=O)\C=C\c1ccccc1
Show InChI InChI=1S/C18H18O4/c1-11-16(20)12(2)18(22-3)15(17(11)21)14(19)10-9-13-7-5-4-6-8-13/h4-10,20-21H,1-3H3/b10-9+
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4.14E+4n/an/an/an/an/an/an/an/a



Chosun University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/California/08/2009(H1N1)) neuraminidase expressed in human 293T cells by Dixon plot analysis


J Nat Prod 73: 1636-42 (2010)

More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)
BDBM50483015
PNG
(5''-Prenylbutein | 5'-PRENYLBUTEIN)
Show SMILES CC(C)=CCc1cc(\C=C\C(=O)c2ccc(O)cc2O)cc(O)c1O
Show InChI InChI=1S/C20H20O5/c1-12(2)3-5-14-9-13(10-19(24)20(14)25)4-8-17(22)16-7-6-15(21)11-18(16)23/h3-4,6-11,21,23-25H,5H2,1-2H3/b8-4+
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6.75E+4n/an/an/an/an/an/an/an/a



Chosun University

Curated by ChEMBL


Assay Description
Non-competitive inhibition of influenza A virus H1N1 Neuraminidase using 4-methylumbelliferyl-alpha-D-N-acetylneuraminic acid sodium salt hydrate sub...


Bioorg Med Chem Lett 20: 6430-4 (2010)

More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)
BDBM50212400
PNG
(1-(2,4-Dihydroxyphenyl)-3-[4-hydroxy-3-(3-methylbu...)
Show SMILES CC(C)=CCc1cc(\C=C\C(=O)c2ccc(O)cc2O)ccc1O
Show InChI InChI=1S/C20H20O4/c1-13(2)3-6-15-11-14(4-9-18(15)22)5-10-19(23)17-8-7-16(21)12-20(17)24/h3-5,7-12,21-22,24H,6H2,1-2H3/b10-5+
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6.78E+4n/an/an/an/an/an/an/an/a



Chosun University

Curated by ChEMBL


Assay Description
Non-competitive inhibition of influenza A virus H1N1 Neuraminidase using 4-methylumbelliferyl-alpha-D-N-acetylneuraminic acid sodium salt hydrate sub...


Bioorg Med Chem Lett 20: 6430-4 (2010)

More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)
BDBM50370984
PNG
(Abyssinone Vi | CHEMBL508727)
Show SMILES CC(C)=CCc1cc(\C=C\C(=O)c2ccc(O)cc2O)cc(CC=C(C)C)c1O
Show InChI InChI=1S/C25H28O4/c1-16(2)5-8-19-13-18(14-20(25(19)29)9-6-17(3)4)7-12-23(27)22-11-10-21(26)15-24(22)28/h5-7,10-15,26,28-29H,8-9H2,1-4H3/b12-7+
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6.87E+4n/an/an/an/an/an/an/an/a



Chosun University

Curated by ChEMBL


Assay Description
Non-competitive inhibition of influenza A virus H1N1 Neuraminidase using 4-methylumbelliferyl-alpha-D-N-acetylneuraminic acid sodium salt hydrate sub...


Bioorg Med Chem Lett 20: 6430-4 (2010)

More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)
BDBM5025
PNG
(Oseltamivir | ethyl (3R,4R,5S)-5-amino-4-acetamido...)
Show SMILES CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1
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 4.90n/an/an/an/an/an/a



Chosun University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A H9N2 virus neuraminidase activity after 2 hrs by spectrofluorometry


Bioorg Med Chem Lett 21: 294-8 (2011)

More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)
BDBM5025
PNG
(Oseltamivir | ethyl (3R,4R,5S)-5-amino-4-acetamido...)
Show SMILES CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1
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 4.90n/an/an/an/an/an/a



Chosun University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus H9N2 neuraminidase using 4-MU-NANA as substrate by fluorescence assay


Bioorg Med Chem Lett 22: 3688-92 (2012)

More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)
BDBM5025
PNG
(Oseltamivir | ethyl (3R,4R,5S)-5-amino-4-acetamido...)
Show SMILES CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1
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 4.90n/an/an/an/an/an/a



Chosun University

Curated by ChEMBL


Assay Description
Inhibition of influenza A virus H9N2 Neuraminidase using 4-methylumbelliferyl-alpha-D-N-acetylneuraminic acid sodium salt hydrate substrate


Bioorg Med Chem Lett 20: 6430-4 (2010)

More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)
BDBM5025
PNG
(Oseltamivir | ethyl (3R,4R,5S)-5-amino-4-acetamido...)
Show SMILES CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1
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 21n/an/an/an/an/an/a



Chosun University

Curated by ChEMBL


Assay Description
Inhibition of wild type H1N1 swine influenza virus neuraminidase activity expressed in HEK293T cells after 2 hrs by spectrofluorometry


Bioorg Med Chem Lett 21: 294-8 (2011)

More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)
BDBM5025
PNG
(Oseltamivir | ethyl (3R,4R,5S)-5-amino-4-acetamido...)
Show SMILES CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1
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 21n/an/an/an/an/an/a



Chosun University

Curated by ChEMBL


Assay Description
Inhibition of wild type H1N1 swine influenza virus neuraminidase using 4-MU-NANA as substrate by fluorescence assay


Bioorg Med Chem Lett 22: 3688-92 (2012)

More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)
BDBM5025
PNG
(Oseltamivir | ethyl (3R,4R,5S)-5-amino-4-acetamido...)
Show SMILES CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1
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 40n/an/an/an/an/an/a



Chosun University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A H1N1 virus neuraminidase activity after 2 hrs by spectrofluorometry


Bioorg Med Chem Lett 21: 294-8 (2011)

More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)
BDBM5025
PNG
(Oseltamivir | ethyl (3R,4R,5S)-5-amino-4-acetamido...)
Show SMILES CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1
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 40n/an/an/an/an/an/a



Chosun University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus H1N1 neuraminidase using 4-MU-NANA as substrate by fluorescence assay


Bioorg Med Chem Lett 22: 3688-92 (2012)

More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)
BDBM5025
PNG
(Oseltamivir | ethyl (3R,4R,5S)-5-amino-4-acetamido...)
Show SMILES CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1
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 40n/an/an/an/an/an/a



Chosun University

Curated by ChEMBL


Assay Description
Inhibition of influenza A virus H1N1 Neuraminidase using 4-methylumbelliferyl-alpha-D-N-acetylneuraminic acid sodium salt hydrate substrate


Bioorg Med Chem Lett 20: 6430-4 (2010)

More data for this
Ligand-Target Pair
Sialidase


(Vibrio cholerae)
BDBM50317435
PNG
(CHEMBL1096406 | Erythribyssin O)
Show SMILES CC(C)=CCc1c(O)ccc2c3COc4cc(O)c(C=O)cc4-c3oc12
Show InChI InChI=1S/C21H18O5/c1-11(2)3-4-14-17(23)6-5-13-16-10-25-19-8-18(24)12(9-22)7-15(19)21(16)26-20(13)14/h3,5-9,23-24H,4,10H2,1-2H3
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n/an/a 350n/an/an/an/an/an/a



Chosun University

Curated by ChEMBL


Assay Description
Inhibition of Vibrio cholerae neuraminidase assessed as inhibition of 4-MU-NANA hydrolysis after 30 mins by spectrofluorometry


Bioorg Med Chem 18: 3335-44 (2010)


Article DOI: 10.1016/j.bmc.2010.03.005
BindingDB Entry DOI: 10.7270/Q2MW2HBM
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (Human))
BDBM50060923
PNG
(CHEMBL3394773)
Show SMILES OC(=O)c1nnc(o1)-c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C15H10N2O3/c18-15(19)14-17-16-13(20-14)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,(H,18,19)
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n/an/a 700n/an/an/an/an/an/a



Catholic University of Daegu

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PTP1B using p-nitrophenylphosphate as substrate


J Nat Prod 78: 34-42 (2015)


Article DOI: 10.1021/np5005856
BindingDB Entry DOI: 10.7270/Q2TX3H15
More data for this
Ligand-Target Pair
Sialidase


(Clostridium perfringens)
BDBM50253160
PNG
(KANZONOL C | Kanzonol C)
Show SMILES CC(C)=CCc1cc(\C=C\C(=O)c2ccc(O)c(CC=C(C)C)c2O)ccc1O
Show InChI InChI=1S/C25H28O4/c1-16(2)5-9-19-15-18(7-12-22(19)26)8-13-23(27)21-11-14-24(28)20(25(21)29)10-6-17(3)4/h5-8,11-15,26,28-29H,9-10H2,1-4H3/b13-8+
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n/an/a 1.12E+3n/an/an/an/an/an/a



Chosun University

Curated by ChEMBL


Assay Description
Inhibition of Clostridium perfringens neuraminidase


Bioorg Med Chem Lett 21: 294-8 (2011)

More data for this
Ligand-Target Pair
Sialidase


(Clostridium perfringens)
BDBM50311581
PNG
(CHEMBL1086764 | erysubin E)
Show SMILES CC(C)=CCc1cc2[C@@H]3Oc4c(ccc5OC(C)(C)C=Cc45)[C@]3(O)COc2cc1O
Show InChI InChI=1S/C25H26O5/c1-14(2)5-6-15-11-17-21(12-19(15)26)28-13-25(27)18-7-8-20-16(22(18)29-23(17)25)9-10-24(3,4)30-20/h5,7-12,23,26-27H,6,13H2,1-4H3/t23-,25+/m0/s1
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n/an/a 1.30E+3n/an/an/an/an/an/a



Chosun University

Curated by ChEMBL


Assay Description
Inhibition of Clostridium perfringens neuraminidase assessed as inhibition of 4-MU-NANA hydrolysis after 10 mins by spectrofluorometry


Bioorg Med Chem 18: 3335-44 (2010)


Article DOI: 10.1016/j.bmc.2010.03.005
BindingDB Entry DOI: 10.7270/Q2MW2HBM
More data for this
Ligand-Target Pair
Sialidase


(Clostridium perfringens)
BDBM50317435
PNG
(CHEMBL1096406 | Erythribyssin O)
Show SMILES CC(C)=CCc1c(O)ccc2c3COc4cc(O)c(C=O)cc4-c3oc12
Show InChI InChI=1S/C21H18O5/c1-11(2)3-4-14-17(23)6-5-13-16-10-25-19-8-18(24)12(9-22)7-15(19)21(16)26-20(13)14/h3,5-9,23-24H,4,10H2,1-2H3
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n/an/a 1.32E+3n/an/an/an/an/an/a



Chosun University

Curated by ChEMBL


Assay Description
Inhibition of Clostridium perfringens neuraminidase assessed as inhibition of 4-MU-NANA hydrolysis after 10 mins by spectrofluorometry


Bioorg Med Chem 18: 3335-44 (2010)


Article DOI: 10.1016/j.bmc.2010.03.005
BindingDB Entry DOI: 10.7270/Q2MW2HBM
More data for this
Ligand-Target Pair
Sialidase


(Clostridium perfringens)
BDBM50317436
PNG
(CHEMBL1096407 | calopocarpin)
Show SMILES CC(C)=CCc1cc2[C@@H]3Oc4cc(O)ccc4[C@@H]3COc2cc1O
Show InChI InChI=1S/C20H20O4/c1-11(2)3-4-12-7-15-18(9-17(12)22)23-10-16-14-6-5-13(21)8-19(14)24-20(15)16/h3,5-9,16,20-22H,4,10H2,1-2H3/t16-,20-/m0/s1
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n/an/a 1.57E+3n/an/an/an/an/an/a



Chosun University

Curated by ChEMBL


Assay Description
Inhibition of Clostridium perfringens neuraminidase assessed as inhibition of 4-MU-NANA hydrolysis after 10 mins by spectrofluorometry


Bioorg Med Chem 18: 3335-44 (2010)


Article DOI: 10.1016/j.bmc.2010.03.005
BindingDB Entry DOI: 10.7270/Q2MW2HBM
More data for this
Ligand-Target Pair
Sialidase


(Clostridium perfringens)
BDBM50212400
PNG
(1-(2,4-Dihydroxyphenyl)-3-[4-hydroxy-3-(3-methylbu...)
Show SMILES CC(C)=CCc1cc(\C=C\C(=O)c2ccc(O)cc2O)ccc1O
Show InChI InChI=1S/C20H20O4/c1-13(2)3-6-15-11-14(4-9-18(15)22)5-10-19(23)17-8-7-16(21)12-20(17)24/h3-5,7-12,21-22,24H,6H2,1-2H3/b10-5+
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n/an/a 1.60E+3n/an/an/an/an/an/a



Chosun University

Curated by ChEMBL


Assay Description
Inhibition of Clostridium perfringens neuraminidase


Bioorg Med Chem Lett 21: 294-8 (2011)

More data for this
Ligand-Target Pair
Sialidase


(Clostridium perfringens)
BDBM50311583
PNG
(Abyssinone II | CHEMBL508534 | phaseolidin | phase...)
Show SMILES CC(C)=CCc1c2O[C@@H]3[C@@H](COc4cc(O)ccc34)c2ccc1O
Show InChI InChI=1S/C20H20O4/c1-11(2)3-5-14-17(22)8-7-13-16-10-23-18-9-12(21)4-6-15(18)20(16)24-19(13)14/h3-4,6-9,16,20-22H,5,10H2,1-2H3/t16-,20-/m0/s1
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n/an/a 2.01E+3n/an/an/an/an/an/a



Chosun University

Curated by ChEMBL


Assay Description
Inhibition of Clostridium perfringens neuraminidase assessed as inhibition of 4-MU-NANA hydrolysis after 10 mins by spectrofluorometry


Bioorg Med Chem 18: 3335-44 (2010)


Article DOI: 10.1016/j.bmc.2010.03.005
BindingDB Entry DOI: 10.7270/Q2MW2HBM
More data for this
Ligand-Target Pair
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