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Compile Data Set for Download or QSAR

Found 32 hits of ic50 for monomerid = 50217942   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Tyrosinase


(Homo sapiens (Human))
BDBM50217942
PNG
(2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chr...)
Show SMILES C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(O)c4c(cc(O)cc4=O)oc3-c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O |r|
Show InChI InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-30,32-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1
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n/an/a 0.856n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50217942
PNG
(2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chr...)
Show SMILES C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(O)c4c(cc(O)cc4=O)oc3-c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O |r|
Show InChI InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-30,32-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1
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n/an/a 3.80n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50217942
PNG
(2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chr...)
Show SMILES C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(O)c4c(cc(O)cc4=O)oc3-c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O |r|
Show InChI InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-30,32-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1
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Article
n/an/a 12n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of AChE (unknown origin)


Citation and Details

Article DOI: 10.1007/s00044-012-0353-y
BindingDB Entry DOI: 10.7270/Q29Z97T4
More data for this
Ligand-Target Pair
Lysine-specific histone demethylase 1A


(Homo sapiens (Human))
BDBM50217942
PNG
(2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chr...)
Show SMILES C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(O)c4c(cc(O)cc4=O)oc3-c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O |r|
Show InChI InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-30,32-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1
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n/an/a 2.16E+3n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of LSD1 (unknown origin) by fluorescence assay


Bioorg Med Chem 27: 370-374 (2019)


Article DOI: 10.1016/j.bmc.2018.12.013
BindingDB Entry DOI: 10.7270/Q2JW8J40
More data for this
Ligand-Target Pair
Amine oxidase [flavin-containing] A


(Homo sapiens (Human))
BDBM50217942
PNG
(2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chr...)
Show SMILES C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(O)c4c(cc(O)cc4=O)oc3-c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O |r|
Show InChI InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-30,32-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1
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n/an/a 3.89E+3n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member B1


(Rattus norvegicus)
BDBM50217942
PNG
(2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chr...)
Show SMILES C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(O)c4c(cc(O)cc4=O)oc3-c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O |r|
Show InChI InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-30,32-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1
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n/an/a 1.30E+4n/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of aldose reductase in rat lens homogenates by fluorophotometer


J Nat Prod 65: 1151-5 (2002)


BindingDB Entry DOI: 10.7270/Q2T43SV9
More data for this
Ligand-Target Pair
Trypsin


(Homo sapiens (Human))
BDBM50217942
PNG
(2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chr...)
Show SMILES C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(O)c4c(cc(O)cc4=O)oc3-c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O |r|
Show InChI InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-30,32-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1
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Article
n/an/a 1.60E+4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of trypsin (unknown origin) using BApNA as substrate incubated for 15 min prior to substrate addition measured after 30 min by UV/VIS spec...


Citation and Details

Article DOI: 10.1007/s00044-012-0379-1
BindingDB Entry DOI: 10.7270/Q2JH3Q3X
More data for this
Ligand-Target Pair
Bifunctional epoxide hydrolase 2


(Homo sapiens (Human))
BDBM50217942
PNG
(2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chr...)
Show SMILES C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(O)c4c(cc(O)cc4=O)oc3-c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O |r|
Show InChI InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-30,32-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1
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n/an/a 2.43E+4n/an/an/an/an/an/a



Chungnam National University

Curated by ChEMBL


Assay Description
Inhibition of sEH (unknown origin) assessed as substrate PHOME hydrolysis after 1 hr by fluorescence method


Bioorg Med Chem Lett 24: 1895-900 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.014
BindingDB Entry DOI: 10.7270/Q22Z1722
More data for this
Ligand-Target Pair
Sialidase


(Clostridium perfringens)
BDBM50217942
PNG
(2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chr...)
Show SMILES C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(O)c4c(cc(O)cc4=O)oc3-c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O |r|
Show InChI InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-30,32-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1
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n/an/a 3.09E+4n/an/an/an/an/an/a



Korea Research Institute of Bioscience and Biotechnology

Curated by ChEMBL


Assay Description
Inhibition of Clostridium perfringens neuraminidase


Bioorg Med Chem 17: 6816-23 (2009)


Article DOI: 10.1016/j.bmc.2009.08.036
BindingDB Entry DOI: 10.7270/Q25M66NN
More data for this
Ligand-Target Pair
Albumin


(Bos taurus)
BDBM50217942
PNG
(2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chr...)
Show SMILES C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(O)c4c(cc(O)cc4=O)oc3-c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O |r|
Show InChI InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-30,32-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1
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n/an/a 4.19E+4n/an/an/an/an/an/a



University of Mysore

Curated by ChEMBL


Assay Description
Inhibition of glycation of bovine serum albumin assessed as advanced glycated end product measured after 7 days by spectrofluorimeter in presence of ...


Eur J Med Chem 60: 325-32 (2013)


Article DOI: 10.1016/j.ejmech.2012.12.029
BindingDB Entry DOI: 10.7270/Q2JQ1292
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM50217942
PNG
(2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chr...)
Show SMILES C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(O)c4c(cc(O)cc4=O)oc3-c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O |r|
Show InChI InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-30,32-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1
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n/an/a 5.07E+4n/an/an/an/an/an/a



Universidad de Buenos Aires

Curated by ChEMBL


Assay Description
Inhibition of Influenza A PR/8/34 H1N1 virus neuraminidase activity by MUN-ANA substrate based fluorimetric assay


Eur J Med Chem 45: 1724-30 (2010)


Article DOI: 10.1016/j.ejmech.2010.01.005
BindingDB Entry DOI: 10.7270/Q27P926M
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM50217942
PNG
(2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chr...)
Show SMILES C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(O)c4c(cc(O)cc4=O)oc3-c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O |r|
Show InChI InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-30,32-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1
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n/an/a 5.10E+4n/an/an/an/an/an/a



Universidad de Buenos Aires

Curated by ChEMBL


Assay Description
Inhibition of Influenza A PR/8/34 H1N1 virus neuraminidase activity by MUN-ANA substrate based fluorimetric assay


Eur J Med Chem 45: 1724-30 (2010)


Article DOI: 10.1016/j.ejmech.2010.01.005
BindingDB Entry DOI: 10.7270/Q27P926M
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)
BDBM50217942
PNG
(2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chr...)
Show SMILES C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(O)c4c(cc(O)cc4=O)oc3-c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O |r|
Show InChI InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-30,32-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1
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n/an/a 5.22E+4n/an/an/an/an/an/a



Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of Influenza A PR/8/34 H1N1 virus neuraminidase activity by MUN-ANA substrate based fluorimetric assay


Bioorg Med Chem 16: 7141-7 (2008)


Article DOI: 10.1016/j.bmc.2008.06.049
BindingDB Entry DOI: 10.7270/Q2R2145D
More data for this
Ligand-Target Pair
Xanthine dehydrogenase/oxidase


(Homo sapiens (Human))
BDBM50217942
PNG
(2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chr...)
Show SMILES C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(O)c4c(cc(O)cc4=O)oc3-c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O |r|
Show InChI InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-30,32-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1
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n/an/a 5.22E+4n/an/an/an/an/an/a



University of Antwerp

Curated by ChEMBL


Assay Description
Inhibition of xanthine oxidase assessed as decrease in uric acid production by spectrophotometry


J Nat Prod 61: 71-6 (1998)


Article DOI: 10.1021/np970237h
BindingDB Entry DOI: 10.7270/Q29C6Z93
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50217942
PNG
(2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chr...)
Show SMILES C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(O)c4c(cc(O)cc4=O)oc3-c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O |r|
Show InChI InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-30,32-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1
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n/an/a 6.59E+4n/an/an/an/an/a37



Eberhard Karls University of Tuebingen



Assay Description
The p38alpha reaction was carried out by using kinase (12ng per well), ATP (100uM) and incubated for 60 min at 37 C. For the JNK3 assay, kinase (10n...


Chembiochem 11: 2579-88 (2010)


Article DOI: 10.1002/cbic.201000487
BindingDB Entry DOI: 10.7270/Q21C1VDT
More data for this
Ligand-Target Pair
Polyphenol oxidase 2


(Agaricus bisporus (Common mushroom))
BDBM50217942
PNG
(2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chr...)
Show SMILES C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(O)c4c(cc(O)cc4=O)oc3-c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O |r|
Show InChI InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-30,32-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1
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n/an/a 7.00E+4n/an/an/an/an/an/a



University of Pretoria

Curated by ChEMBL


Assay Description
Inhibition of mushroom tyrosinase using L-DOPA as substrate measured at 1 min interval by spectrophotometric method


J Nat Prod 81: 49-56 (2018)


Article DOI: 10.1021/acs.jnatprod.7b00564
BindingDB Entry DOI: 10.7270/Q2H70JBS
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))
BDBM50217942
PNG
(2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chr...)
Show SMILES C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(O)c4c(cc(O)cc4=O)oc3-c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O |r|
Show InChI InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-30,32-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1
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n/an/a>8.00E+4n/an/an/an/an/an/a



Tom's of Maine

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4


J Nat Prod 69: 432-5 (2006)


Article DOI: 10.1021/np058114h
BindingDB Entry DOI: 10.7270/Q2V98907
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)
BDBM50217942
PNG
(2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chr...)
Show SMILES C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(O)c4c(cc(O)cc4=O)oc3-c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O |r|
Show InChI InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-30,32-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1
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n/an/a 8.77E+4n/an/an/an/an/an/a



Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of Influenza A Jinan/15/90 H3N2 virus neuraminidase activity by MUN-ANA substrate based fluorimetric assay


Bioorg Med Chem 16: 7141-7 (2008)


Article DOI: 10.1016/j.bmc.2008.06.049
BindingDB Entry DOI: 10.7270/Q2R2145D
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (strain A/USSR/90/1977 H1N1))
BDBM50217942
PNG
(2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chr...)
Show SMILES C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(O)c4c(cc(O)cc4=O)oc3-c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O |r|
Show InChI InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-30,32-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1
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n/an/a 9.59E+4n/an/an/an/an/an/a



Freie Universitaet Berlin

Curated by ChEMBL


Assay Description
Inhibition of influenza A virus (A/Perth/16/2009(H3N2)) neuraminidase using MUNANA substrate pre-incubated for 30 mins before substrate addition by f...


Bioorg Med Chem Lett 24: 4312-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.010
BindingDB Entry DOI: 10.7270/Q2BC4164
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (strain A/USSR/90/1977 H1N1))
BDBM50217942
PNG
(2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chr...)
Show SMILES C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(O)c4c(cc(O)cc4=O)oc3-c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O |r|
Show InChI InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-30,32-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1
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n/an/a 9.68E+4n/an/an/an/an/an/a



Freie Universitaet Berlin

Curated by ChEMBL


Assay Description
Inhibition of influenza A virus (A/California/07/2009(H1N1)) pdm09 neuraminidase using MUNANA substrate pre-incubated for 30 mins before substrate ad...


Bioorg Med Chem Lett 24: 4312-7 (2014)


Article DOI: 10.1016/j.bmcl.2014.07.010
BindingDB Entry DOI: 10.7270/Q2BC4164
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)
BDBM50217942
PNG
(2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chr...)
Show SMILES C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(O)c4c(cc(O)cc4=O)oc3-c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O |r|
Show InChI InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-30,32-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of Influenza A Jiangsu/10/2003 virus neuraminidase activity by MUN-ANA substrate based fluorimetric assay


Bioorg Med Chem 16: 7141-7 (2008)


Article DOI: 10.1016/j.bmc.2008.06.049
BindingDB Entry DOI: 10.7270/Q2R2145D
More data for this
Ligand-Target Pair
Nonstructural protein 3


(Zika virus)
BDBM50217942
PNG
(2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chr...)
Show SMILES C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(O)c4c(cc(O)cc4=O)oc3-c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O |r|
Show InChI InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-30,32-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1
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n/an/a 1.04E+5n/an/an/an/an/an/a



University of North Carolina at Chapel Hill

Curated by ChEMBL


Assay Description
Inhibition of Zika virus NS2B (1421 to 1469 residues) - NS3 (1503 to 1688 residues) expressed in Escherichia coli BL21(DE3) cells using Dabcyl-KTSAVL...


J Med Chem 63: 470-489 (2020)


Article DOI: 10.1021/acs.jmedchem.9b00775
BindingDB Entry DOI: 10.7270/Q2RX9GFS
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))
BDBM50217942
PNG
(2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chr...)
Show SMILES C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(O)c4c(cc(O)cc4=O)oc3-c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O |r|
Show InChI InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-30,32-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1
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n/an/a 1.13E+5n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Polyphenol oxidase 2


(Agaricus bisporus (Common mushroom))
BDBM50217942
PNG
(2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chr...)
Show SMILES C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(O)c4c(cc(O)cc4=O)oc3-c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O |r|
Show InChI InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-30,32-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1
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n/an/a 1.30E+5n/an/an/an/an/an/a



University of Pretoria

Curated by ChEMBL


Assay Description
Inhibition of mushroom tyrosinase using L-tyrosine as substrate pretreated for 5 mins followed by substrate addition measured over 30 mins by spectro...


J Nat Prod 81: 49-56 (2018)


Article DOI: 10.1021/acs.jnatprod.7b00564
BindingDB Entry DOI: 10.7270/Q2H70JBS
More data for this
Ligand-Target Pair
Solute carrier organic anion transporter family member 2B1


(Homo sapiens)
BDBM50217942
PNG
(2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chr...)
Show SMILES C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(O)c4c(cc(O)cc4=O)oc3-c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O |r|
Show InChI InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-30,32-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1
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n/an/a 1.37E+5n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Chymotrypsinogen A


(Bos taurus (bovine))
BDBM50217942
PNG
(2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chr...)
Show SMILES C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(O)c4c(cc(O)cc4=O)oc3-c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O |r|
Show InChI InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-30,32-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1
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n/an/a 2.81E+5n/an/an/an/an/an/a



Kyushu University

Curated by ChEMBL


Assay Description
Inhibition of alpha-chymotrypsin in bovine pancreas using SPpNA as substrate pretreated with enzyme for 30 mins followed by substrate addition and me...


ACS Med Chem Lett 10: 923-928 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00093
BindingDB Entry DOI: 10.7270/Q2M90CXZ
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member B1


(Homo sapiens (Human))
BDBM50217942
PNG
(2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chr...)
Show SMILES C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(O)c4c(cc(O)cc4=O)oc3-c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O |r|
Show InChI InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-30,32-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1
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n/an/a 2.95E+5n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Chymotrypsinogen A


(Bos taurus (bovine))
BDBM50217942
PNG
(2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chr...)
Show SMILES C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(O)c4c(cc(O)cc4=O)oc3-c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O |r|
Show InChI InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-30,32-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1
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n/an/a 2.96E+5n/an/an/an/an/an/a



Kyushu University

Curated by ChEMBL


Assay Description
Inhibition of alpha-chymotrypsin in bovine pancreas using SPpNA as substrate pretreated with enzyme for 30 mins followed by substrate addition and me...


ACS Med Chem Lett 10: 923-928 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00093
BindingDB Entry DOI: 10.7270/Q2M90CXZ
More data for this
Ligand-Target Pair
Beta-lactamase


(Enterobacter cloacae)
BDBM50217942
PNG
(2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chr...)
Show SMILES C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(O)c4c(cc(O)cc4=O)oc3-c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O |r|
Show InChI InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-30,32-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1
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n/an/a>5.00E+5n/an/an/an/an/an/a



Kyushu University

Curated by ChEMBL


Assay Description
Inhibition of Enterobacter cloacae beta-lactamase incubated for 10 mins followed by nitrocefin substrate challenge and measured for 5 mins by spectro...


ACS Med Chem Lett 10: 923-928 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00093
BindingDB Entry DOI: 10.7270/Q2M90CXZ
More data for this
Ligand-Target Pair
L-lactate dehydrogenase A chain


(Homo sapiens (Human))
BDBM50217942
PNG
(2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chr...)
Show SMILES C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(O)c4c(cc(O)cc4=O)oc3-c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O |r|
Show InChI InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-30,32-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1
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n/an/a>5.00E+5n/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Inhibition of human liver LDH5 using pyruvate as substrate and NADH as cofactor measured after 15 mins by fluorescence assay


J Nat Prod 80: 2077-2087 (2017)


Article DOI: 10.1021/acs.jnatprod.7b00295
BindingDB Entry DOI: 10.7270/Q22N54W0
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase (fumarate)


(Leishmania major)
BDBM50217942
PNG
(2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chr...)
Show SMILES C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(O)c4c(cc(O)cc4=O)oc3-c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O |r|
Show InChI InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-30,32-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1
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n/an/a 1.53E+6n/an/an/an/an/an/a



University of S£o Paulo

Curated by ChEMBL


Assay Description
Inhibition of recombinant oligo-histidine-tagged Leishmania major DHODH expressed in Escherichia coli BL21(DE3) cells using DHO as substrate measured...


Eur J Med Chem 157: 852-866 (2018)


Article DOI: 10.1016/j.ejmech.2018.08.033
BindingDB Entry DOI: 10.7270/Q2FJ2KFS
More data for this
Ligand-Target Pair
Dihydroorotate dehydrogenase (fumarate)


(Leishmania major)
BDBM50217942
PNG
(2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chr...)
Show SMILES C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(O)c4c(cc(O)cc4=O)oc3-c3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O |r|
Show InChI InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-30,32-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1
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n/an/a 1.58E+6n/an/an/an/an/an/a



University of S£o Paulo

Curated by ChEMBL


Assay Description
Inhibition of recombinant oligo-histidine-tagged Leishmania major DHODH expressed in Escherichia coli BL21(DE3) cells using DHO as substrate measured...


Eur J Med Chem 157: 852-866 (2018)


Article DOI: 10.1016/j.ejmech.2018.08.033
BindingDB Entry DOI: 10.7270/Q2FJ2KFS
More data for this
Ligand-Target Pair