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PubMed code 26471089

Compile data set for download or QSAR
Found 13 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
Polyphenol oxidase 2


(Agaricus bisporus (Common mushroom))		BDBM50031467
PNG
(5-HYDROXY-2-(HYDROXYMETHYL)-4H-PYRAN-4-ONE | 5-Hyd...)
Show SMILES OCc1cc(=O)c(O)co1
Show InChI InChI=1S/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2
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n/an/a 2.36E+4n/an/an/an/an/an/a



Shaoyang University

Curated by ChEMBL


Assay Description
Binding affinity for 5-hydroxytryptamine 7 receptor

Bioorg Med Chem Lett 25: 5142-6 (2015)


Article DOI: 10.1016/j.bmcl.2015.10.004
BindingDB Entry DOI: 10.7270/Q2N58P67
More data for this
Ligand-Target Pair
Polyphenol oxidase 2


(Agaricus bisporus (Common mushroom))		BDBM50132145
PNG
(CHEMBL3633616)
Show SMILES NC(=S)N\N=C\c1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1
Show InChI InChI=1S/C16H11N3O4S/c17-16(24)19-18-6-7-4-9-13(11(21)5-7)15(23)12-8(14(9)22)2-1-3-10(12)20/h1-6,20-21H,(H3,17,19,24)/b18-6+
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n/an/a 2.45E+4n/an/an/an/an/an/a



Shaoyang University

Curated by ChEMBL


Assay Description
Inhibition constant against Adenosine A2a receptor

Bioorg Med Chem Lett 25: 5142-6 (2015)


Article DOI: 10.1016/j.bmcl.2015.10.004
BindingDB Entry DOI: 10.7270/Q2N58P67
More data for this
Ligand-Target Pair
Polyphenol oxidase 2


(Agaricus bisporus (Common mushroom))		BDBM50132271
PNG
(CHEMBL3633619)
Show SMILES COc1cccc2C(=O)c3cc(\C=N\NC(N)=S)cc(OC)c3C(=O)c12
Show InChI InChI=1S/C18H15N3O4S/c1-24-12-5-3-4-10-14(12)17(23)15-11(16(10)22)6-9(7-13(15)25-2)8-20-21-18(19)26/h3-8H,1-2H3,(H3,19,21,26)/b20-8+
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n/an/a 2.81E+4n/an/an/an/an/an/a



Shaoyang University

Curated by ChEMBL


Assay Description
Binding affinity for 5-hydroxytryptamine 7 receptor

Bioorg Med Chem Lett 25: 5142-6 (2015)


Article DOI: 10.1016/j.bmcl.2015.10.004
BindingDB Entry DOI: 10.7270/Q2N58P67
More data for this
Ligand-Target Pair
Polyphenol oxidase 2


(Agaricus bisporus (Common mushroom))		BDBM50132270
PNG
(CHEMBL3633607)
Show SMILES CCCCOc1cccc2C(=O)c3cc(CO)cc(OCCCC)c3C(=O)c12
Show InChI InChI=1S/C23H26O5/c1-3-5-10-27-18-9-7-8-16-20(18)23(26)21-17(22(16)25)12-15(14-24)13-19(21)28-11-6-4-2/h7-9,12-13,24H,3-6,10-11,14H2,1-2H3
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n/an/a 3.28E+4n/an/an/an/an/an/a



Shaoyang University

Curated by ChEMBL


Assay Description
Binding affinity for 5-hydroxytryptamine 7 receptor

Bioorg Med Chem Lett 25: 5142-6 (2015)


Article DOI: 10.1016/j.bmcl.2015.10.004
BindingDB Entry DOI: 10.7270/Q2N58P67
More data for this
Ligand-Target Pair
Polyphenol oxidase 2


(Agaricus bisporus (Common mushroom))		BDBM50132303
PNG
(CHEMBL3633623)
Show SMILES CCOCOc1cccc2C(=O)c3cc(\C=N\NC(N)=S)cc(OCOCC)c3C(=O)c12
Show InChI InChI=1S/C22H23N3O6S/c1-3-28-11-30-16-7-5-6-14-18(16)21(27)19-15(20(14)26)8-13(10-24-25-22(23)32)9-17(19)31-12-29-4-2/h5-10H,3-4,11-12H2,1-2H3,(H3,23,25,32)/b24-10+
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n/an/a 5.81E+4n/an/an/an/an/an/a



Shaoyang University

Curated by ChEMBL


Assay Description
Binding affinity for 5-hydroxytryptamine 7 receptor

Bioorg Med Chem Lett 25: 5142-6 (2015)


Article DOI: 10.1016/j.bmcl.2015.10.004
BindingDB Entry DOI: 10.7270/Q2N58P67
More data for this
Ligand-Target Pair
Polyphenol oxidase 2


(Agaricus bisporus (Common mushroom))		BDBM50132300
PNG
(CHEMBL3633620)
Show SMILES O\N=C\c1cc(OCC=C)c2C(=O)c3c(OCC=C)cccc3C(=O)c2c1
Show InChI InChI=1S/C21H17NO5/c1-3-8-26-16-7-5-6-14-18(16)21(24)19-15(20(14)23)10-13(12-22-25)11-17(19)27-9-4-2/h3-7,10-12,25H,1-2,8-9H2/b22-12+
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n/an/a 8.32E+4n/an/an/an/an/an/a



Shaoyang University

Curated by ChEMBL


Assay Description
Binding affinity for 5-hydroxytryptamine 7 receptor

Bioorg Med Chem Lett 25: 5142-6 (2015)


Article DOI: 10.1016/j.bmcl.2015.10.004
BindingDB Entry DOI: 10.7270/Q2N58P67
More data for this
Ligand-Target Pair
Polyphenol oxidase 2


(Agaricus bisporus (Common mushroom))		BDBM50132164
PNG
(CHEMBL3633609)
Show SMILES OCc1cc(OCC=C)c2C(=O)c3c(OCC=C)cccc3C(=O)c2c1
Show InChI InChI=1S/C21H18O5/c1-3-8-25-16-7-5-6-14-18(16)21(24)19-15(20(14)23)10-13(12-22)11-17(19)26-9-4-2/h3-7,10-11,22H,1-2,8-9,12H2
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n/an/a 9.10E+4n/an/an/an/an/an/a



Shaoyang University

Curated by ChEMBL


Assay Description
Inhibitory concentration against Caspase-1

Bioorg Med Chem Lett 25: 5142-6 (2015)


Article DOI: 10.1016/j.bmcl.2015.10.004
BindingDB Entry DOI: 10.7270/Q2N58P67
More data for this
Ligand-Target Pair
Polyphenol oxidase 2


(Agaricus bisporus (Common mushroom))		BDBM50132161
PNG
(CHEMBL3633611)
Show SMILES C=CCOc1cccc2C(=O)c3cc(C=O)cc(OCC=C)c3C(=O)c12
Show InChI InChI=1S/C21H16O5/c1-3-8-25-16-7-5-6-14-18(16)21(24)19-15(20(14)23)10-13(12-22)11-17(19)26-9-4-2/h3-7,10-12H,1-2,8-9H2
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n/an/a 9.24E+4n/an/an/an/an/an/a



Shaoyang University

Curated by ChEMBL


Assay Description
Inhibition constant against Adenosine A2a receptor

Bioorg Med Chem Lett 25: 5142-6 (2015)


Article DOI: 10.1016/j.bmcl.2015.10.004
BindingDB Entry DOI: 10.7270/Q2N58P67
More data for this
Ligand-Target Pair
Polyphenol oxidase 2


(Agaricus bisporus (Common mushroom))		BDBM50448381
PNG
(CHEMBL2338661)
Show SMILES Oc1cccc2C(=O)c3cc(C=O)cc(O)c3C(=O)c12
Show InChI InChI=1S/C15H8O5/c16-6-7-4-9-13(11(18)5-7)15(20)12-8(14(9)19)2-1-3-10(12)17/h1-6,17-18H
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n/an/a 1.09E+5n/an/an/an/an/an/a



Shaoyang University

Curated by ChEMBL


Assay Description
Inhibition constant against Adenosine A2a receptor

Bioorg Med Chem Lett 25: 5142-6 (2015)


Article DOI: 10.1016/j.bmcl.2015.10.004
BindingDB Entry DOI: 10.7270/Q2N58P67
More data for this
Ligand-Target Pair
Polyphenol oxidase 2


(Agaricus bisporus (Common mushroom))		BDBM50132269
PNG
(CHEMBL2338657)
Show SMILES COc1cccc2C(=O)c3cc(CO)cc(OC)c3C(=O)c12
Show InChI InChI=1S/C17H14O5/c1-21-12-5-3-4-10-14(12)17(20)15-11(16(10)19)6-9(8-18)7-13(15)22-2/h3-7,18H,8H2,1-2H3
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n/an/a>2.00E+5n/an/an/an/an/an/a



Shaoyang University

Curated by ChEMBL


Assay Description
Inhibitory concentration against Coagulation factor X

Bioorg Med Chem Lett 25: 5142-6 (2015)


Article DOI: 10.1016/j.bmcl.2015.10.004
BindingDB Entry DOI: 10.7270/Q2N58P67
More data for this
Ligand-Target Pair
Polyphenol oxidase 2


(Agaricus bisporus (Common mushroom))		BDBM50132148
PNG
(CHEMBL3633614)
Show SMILES CO\N=C\c1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1
Show InChI InChI=1S/C16H11NO5/c1-22-17-7-8-5-10-14(12(19)6-8)16(21)13-9(15(10)20)3-2-4-11(13)18/h2-7,18-19H,1H3/b17-7+
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n/an/a>2.00E+5n/an/an/an/an/an/a



Shaoyang University

Curated by ChEMBL


Assay Description
Inhibition constant against Adenosine A2a receptor

Bioorg Med Chem Lett 25: 5142-6 (2015)


Article DOI: 10.1016/j.bmcl.2015.10.004
BindingDB Entry DOI: 10.7270/Q2N58P67
More data for this
Ligand-Target Pair
Polyphenol oxidase 2


(Agaricus bisporus (Common mushroom))		BDBM50132147
PNG
(CHEMBL3633615)
Show SMILES CCO\N=C\c1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1
Show InChI InChI=1S/C17H13NO5/c1-2-23-18-8-9-6-11-15(13(20)7-9)17(22)14-10(16(11)21)4-3-5-12(14)19/h3-8,19-20H,2H2,1H3/b18-8+
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n/an/a>2.00E+5n/an/an/an/an/an/a



Shaoyang University

Curated by ChEMBL


Assay Description
Inhibition constant against Adenosine A2a receptor

Bioorg Med Chem Lett 25: 5142-6 (2015)


Article DOI: 10.1016/j.bmcl.2015.10.004
BindingDB Entry DOI: 10.7270/Q2N58P67
More data for this
Ligand-Target Pair
Polyphenol oxidase 2


(Agaricus bisporus (Common mushroom))		BDBM50132268
PNG
(CHEMBL3633608)
Show SMILES CCOCOc1cccc2C(=O)c3cc(CO)cc(OCOCC)c3C(=O)c12
Show InChI InChI=1S/C21H22O7/c1-3-25-11-27-16-7-5-6-14-18(16)21(24)19-15(20(14)23)8-13(10-22)9-17(19)28-12-26-4-2/h5-9,22H,3-4,10-12H2,1-2H3
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n/an/a>2.00E+5n/an/an/an/an/an/a



Shaoyang University

Curated by ChEMBL


Assay Description
Inhibitory concentration against Cathepsin B

Bioorg Med Chem Lett 25: 5142-6 (2015)


Article DOI: 10.1016/j.bmcl.2015.10.004
BindingDB Entry DOI: 10.7270/Q2N58P67
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%