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Compile Data Set for Download or QSAR

Found 13 hits Enz. Inhib. hit(s) with all data for assayid = 1 entry = 50001480   
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 1.00E+4n/an/an/an/an/an/a



University of Pretoria

Curated by ChEMBL


Assay Description
Antibacterial activity against D-alanyl-D-alanine ligase from Streptococcus faecalis (ATCC 8043)

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
Polyphenol oxidase 2


(Agaricus bisporus (Common mushroom))		BDBM153266
PNG
(5,7-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy...)
Show SMILES C[C@@H]1O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2cc(O)c(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O
Show InChI InChI=1S/C21H20O12/c1-6-14(26)17(29)18(30)21(31-6)33-20-16(28)13-9(23)4-8(22)5-12(13)32-19(20)7-2-10(24)15(27)11(25)3-7/h2-6,14,17-18,21-27,29-30H,1H3/t6-,14-,17+,18+,21-/m0/s1
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n/an/a 1.20E+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
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
Polyphenol oxidase 2


(Agaricus bisporus (Common mushroom))		BDBM50351096
PNG
(ASCORBIC ACID)
Show SMILES OC[C@H](O)[C@H]1OC(=O)C(=O)C1O |r|
Show InChI InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-3,5,7-9H,1H2/t2-,3?,5+/m0/s1
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n/an/a 1.44E+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
Polyphenol oxidase 2


(Agaricus bisporus (Common mushroom))		BDBM50056315
PNG
(CHEBI:17558 | Quercitrin)
Show SMILES C[C@@H]1O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O
Show InChI InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15-,17+,18+,21-/m0/s1
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n/an/a 1.50E+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
Polyphenol oxidase 2


(Agaricus bisporus (Common mushroom))		BDBM50280377
PNG
(CHEMBL4172192)
Show SMILES C[C@@H]1O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2cc(O)c(O)c(O)c2)[C@H](O)[C@H](OC(C)=O)[C@H]1OC(C)=O |r|
Show InChI InChI=1S/C25H24O14/c1-8-21(36-9(2)26)24(37-10(3)27)20(34)25(35-8)39-23-19(33)17-13(29)6-12(28)7-16(17)38-22(23)11-4-14(30)18(32)15(31)5-11/h4-8,20-21,24-25,28-32,34H,1-3H3/t8-,20+,21-,24-,25-/m0/s1
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n/an/a 1.80E+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
Polyphenol oxidase 2


(Agaricus bisporus (Common mushroom))		BDBM50280375
PNG
(CHEMBL4176025)
Show SMILES COc1c(O)cc(cc1O)-c1oc2cc(O)cc(O)c2c(=O)c1O[C@@H]1O[C@@H](C)[C@H](OC(C)=O)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C24H24O13/c1-8-20(35-9(2)25)18(31)19(32)24(34-8)37-23-17(30)16-12(27)6-11(26)7-15(16)36-21(23)10-4-13(28)22(33-3)14(29)5-10/h4-8,18-20,24,26-29,31-32H,1-3H3/t8-,18-,19+,20-,24-/m0/s1
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n/an/a 1.90E+5n/an/an/an/an/an/a



University of Pretoria

Curated by ChEMBL


Assay Description
Inhibitory activity against Herpes simplex virus type-I specific thymidine kinase

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
Polyphenol oxidase 2


(Agaricus bisporus (Common mushroom))		BDBM15236
PNG
(3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chr...)
Show SMILES Oc1cc(O)c2c(c1)oc(-c1cc(O)c(O)c(O)c1)c(O)c2=O
Show InChI InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H
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n/an/a 2.10E+5n/an/an/an/an/an/a



University of Pretoria

Curated by ChEMBL


Assay Description
Binding affinity of compound against Phencyclidine receptor by displacement of [3H]TCP

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
Polyphenol oxidase 2


(Agaricus bisporus (Common mushroom))		BDBM7460
PNG
(2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chrome...)
Show SMILES Oc1cc(O)c2c(c1)oc(-c1ccc(O)c(O)c1)c(O)c2=O
Show InChI InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
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n/an/a 2.40E+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
Polyphenol oxidase 2


(Agaricus bisporus (Common mushroom))		BDBM50280376
PNG
(CHEMBL4167746)
Show SMILES C[C@@H]1O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2cc(O)c(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1OC(C)=O |r|
Show InChI InChI=1S/C23H22O13/c1-7-20(34-8(2)24)18(31)19(32)23(33-7)36-22-17(30)15-11(26)5-10(25)6-14(15)35-21(22)9-3-12(27)16(29)13(28)4-9/h3-7,18-20,23,25-29,31-32H,1-2H3/t7-,18-,19+,20-,23-/m0/s1
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n/an/a 2.80E+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
Polyphenol oxidase 2


(Agaricus bisporus (Common mushroom))		BDBM50446574
PNG
(CHEMBL3109438)
Show SMILES COc1c(O)cc(cc1O)-c1oc2cc(O)cc(=O)c2c(O)c1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C22H22O12/c1-7-15(27)17(29)18(30)22(32-7)34-21-16(28)14-10(24)5-9(23)6-13(14)33-19(21)8-3-11(25)20(31-2)12(26)4-8/h3-7,15,17-18,22-23,25-30H,1-2H3/t7-,15-,17+,18+,22-/m0/s1
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n/an/a 3.10E+5n/an/an/an/an/an/a



University of Pretoria

Curated by ChEMBL


Assay Description
Binding affinity of compound against Phencyclidine receptor by displacement of [3H]TCP

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
Polyphenol oxidase 2


(Agaricus bisporus (Common mushroom))		BDBM50280378
PNG
(CHEMBL4168843)
Show SMILES OC[C@H]1O[C@@H](Oc2c(O)cc(O)cc2O)[C@H](O)[C@@H](O)[C@@H]1O |r|
Show InChI InChI=1S/C12H16O9/c13-3-7-8(17)9(18)10(19)12(20-7)21-11-5(15)1-4(14)2-6(11)16/h1-2,7-10,12-19H,3H2/t7-,8-,9+,10-,12+/m1/s1
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n/an/a 4.10E+5n/an/an/an/an/an/a



University of Pretoria

Curated by ChEMBL


Assay Description
Inhibition of compound against spermidine synthase

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
Polyphenol oxidase 2


(Agaricus bisporus (Common mushroom))		BDBM50280379
PNG
(CHEMBL4164304)
Show SMILES C[C@@H]1O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2cc(O)c(O)c(O)c2)[C@H](OC(C)=O)[C@H](O)[C@H]1OC(C)=O |r|
Show InChI InChI=1S/C25H24O14/c1-8-21(36-9(2)26)20(34)24(37-10(3)27)25(35-8)39-23-19(33)17-13(29)6-12(28)7-16(17)38-22(23)11-4-14(30)18(32)15(31)5-11/h4-8,20-21,24-25,28-32,34H,1-3H3/t8-,20+,21-,24+,25-/m0/s1
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n/an/a 5.20E+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