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Compile Data Set for Download or QSAR

Found 67 hits Enz. Inhib. hit(s) with all data for entry = 50018655   
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))		BDBM50502237
PNG
(CHEMBL4470451)
Show SMILES CCn1c2ccccc2c2cc(NC(=O)CSc3nc4ccccc4[nH]3)ccc12
Show InChI InChI=1S/C23H20N4OS/c1-2-27-20-10-6-3-7-16(20)17-13-15(11-12-21(17)27)24-22(28)14-29-23-25-18-8-4-5-9-19(18)26-23/h3-13H,2,14H2,1H3,(H,24,28)(H,25,26)
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Ligand-Target Pair
Polyphenol oxidase 2


(Agaricus bisporus (Common mushroom))		BDBM50609374
PNG
(CHEMBL5274383)
Show SMILES Oc1ccc(\C=C2/Cc3ccccc3C2=O)c(O)c1
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Ligand-Target Pair
Polyphenol oxidase 2


(Agaricus bisporus (Common mushroom))		BDBM50610781
PNG
(CHEMBL5277261)
Show SMILES CC1(C)CC(=O)C2=C(C1)Oc1c(oc(CCl)cc1=O)C2c1ccc(F)cc1 |c:6|
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Ligand-Target Pair
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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Ligand-Target Pair
Polyphenol oxidase 2


(Agaricus bisporus (Common mushroom))		BDBM50610790
PNG
(CHEMBL5287587)
Show SMILES OP(=O)(C(NCc1ccccc1)c1ccccn1)c1ccccc1
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Ligand-Target Pair
Polyphenol oxidase 2


(Agaricus bisporus (Common mushroom))		BDBM110191
PNG
(3-(2,4-Dihydroxyphenyl)-1-(thiophen-2-yl)propenone...)
Show SMILES Oc1ccc(\C=C\C(=O)c2cccs2)c(O)c1
Show InChI InChI=1S/C13H10O3S/c14-10-5-3-9(12(16)8-10)4-6-11(15)13-2-1-7-17-13/h1-8,14,16H/b6-4+
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Ligand-Target Pair
Polyphenol oxidase 2


(Agaricus bisporus (Common mushroom))		BDBM110192
PNG
(3-(2,4-Dihydroxyphenyl)-1-(furan-2-yl)propenone (1...)
Show SMILES Oc1ccc(\C=C\C(=O)c2ccco2)c(O)c1
Show InChI InChI=1S/C13H10O4/c14-10-5-3-9(12(16)8-10)4-6-11(15)13-2-1-7-17-13/h1-8,14,16H/b6-4+
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Ligand-Target Pair
Polyphenol oxidase 2


(Agaricus bisporus (Common mushroom))		BDBM50356191
PNG
(CHEMBL193804)
Show SMILES NC(=[SH+])[N-][N-][CH+]c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C8H7N4O2S/c9-8(15)11-10-5-6-1-3-7(4-2-6)12(13)14/h1-5H,(H2-,9,11,15)/q-1/p+1
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Ligand-Target Pair
Polyphenol oxidase 2


(Agaricus bisporus (Common mushroom))		BDBM50610779
PNG
(CHEMBL4475728)
Show SMILES NC(=S)N\N=C\c1cc(COC(=O)c2ccccc2)cs1
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Ligand-Target Pair
Polyphenol oxidase 2


(Agaricus bisporus (Common mushroom))		BDBM50276368
PNG
(CHEMBL4128371)
Show SMILES COc1cc(ccc1OCc1ccccc1)C1CC(=NN1c1nc(cs1)-c1ccc(Br)cc1)c1cc2ccccc2oc1=O |c:20|
Show InChI InChI=1S/C35H26BrN3O4S/c1-41-33-18-24(13-16-32(33)42-20-22-7-3-2-4-8-22)30-19-28(27-17-25-9-5-6-10-31(25)43-34(27)40)38-39(30)35-37-29(21-44-35)23-11-14-26(36)15-12-23/h2-18,21,30H,19-20H2,1H3
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Ligand-Target Pair
Polyphenol oxidase 2


(Agaricus bisporus (Common mushroom))		BDBM50610793
PNG
(CHEMBL5286240)
Show SMILES Brc1ccccc1C1=NC(=S)C(c2nn[nH]n2)C(=O)O1 |t:8|
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Ligand-Target Pair
Polyphenol oxidase 2


(Agaricus bisporus (Common mushroom))		BDBM50610794
PNG
(CHEMBL5286802)
Show SMILES Cc1ccc(NC(=O)CCCN2CCN(C\C=C\c3ccccc3)CC2)c(C)c1
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Ligand-Target Pair
Polyphenol oxidase 2


(Agaricus bisporus (Common mushroom))		BDBM50610795
PNG
(CHEMBL5289108)
Show SMILES COc1ccccc1-n1c(SCC(=O)Nc2ccc(Br)cc2)nnc1-c1ccccc1 |(.69,-1.48,;-.64,-.71,;-1.97,-1.48,;-1.97,-3.01,;-3.31,-3.78,;-4.64,-3.02,;-4.65,-1.48,;-3.31,-.71,;-3.31,.83,;-2.09,1.71,;-.6,1.31,;.49,2.4,;1.98,2,;2.38,.52,;3.07,3.09,;4.55,2.69,;5.64,3.78,;7.13,3.38,;7.52,1.9,;9.01,1.5,;6.44,.81,;4.95,1.2,;-2.55,3.21,;-4.09,3.21,;-4.55,1.75,;-6.04,1.35,;-6.44,-.13,;-7.92,-.53,;-9.01,.56,;-8.62,2.04,;-7.13,2.45,)|
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Ligand-Target Pair
Polyphenol oxidase 2


(Agaricus bisporus (Common mushroom))		BDBM50610775
PNG
(CHEMBL5277673)
Show SMILES CC(C)c1ccc(C)c(NC(=O)COC(=O)\C=C\c2ccc(O)cc2O)c1
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Ligand-Target Pair
Polyphenol oxidase 2


(Agaricus bisporus (Common mushroom))		BDBM110192
PNG
(3-(2,4-Dihydroxyphenyl)-1-(furan-2-yl)propenone (1...)
Show SMILES Oc1ccc(\C=C\C(=O)c2ccco2)c(O)c1
Show InChI InChI=1S/C13H10O4/c14-10-5-3-9(12(16)8-10)4-6-11(15)13-2-1-7-17-13/h1-8,14,16H/b6-4+
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Ligand-Target Pair
Polyphenol oxidase 2


(Agaricus bisporus (Common mushroom))		BDBM50610778
PNG
(CHEMBL4562624)
Show SMILES NC(=S)N\N=C\c1cccs1
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Ligand-Target Pair
Polyphenol oxidase 2


(Agaricus bisporus (Common mushroom))		BDBM50610783
PNG
(CHEMBL4064477)
Show SMILES Oc1ccccc1C1SCC(=O)N1c1ccc(cc1)-c1ccc(cc1)N1C(SCC1=O)c1ccccc1O
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Ligand-Target Pair
Polyphenol oxidase 2


(Agaricus bisporus (Common mushroom))		BDBM110191
PNG
(3-(2,4-Dihydroxyphenyl)-1-(thiophen-2-yl)propenone...)
Show SMILES Oc1ccc(\C=C\C(=O)c2cccs2)c(O)c1
Show InChI InChI=1S/C13H10O3S/c14-10-5-3-9(12(16)8-10)4-6-11(15)13-2-1-7-17-13/h1-8,14,16H/b6-4+
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Ligand-Target Pair
Tyrosinase


(Homo sapiens (Human))		BDBM50559076
PNG
(CHEMBL4743159)
Show SMILES CC(C)C(=O)Nc1nc(cs1)-c1ccc(O)cc1O
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Ligand-Target Pair
Polyphenol oxidase 2


(Agaricus bisporus (Common mushroom))		BDBM50234121
PNG
(CHEMBL4069921)
Show SMILES Oc1ccc(CNn2c(SCc3cc(=O)c(O)co3)nnc2-c2ccccc2)c(O)c1
Show InChI InChI=1S/C21H18N4O5S/c26-15-7-6-14(17(27)8-15)10-22-25-20(13-4-2-1-3-5-13)23-24-21(25)31-12-16-9-18(28)19(29)11-30-16/h1-9,11,22,26-27,29H,10,12H2
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Ligand-Target Pair
Polyphenol oxidase 2


(Agaricus bisporus (Common mushroom))		BDBM50609374
PNG
(CHEMBL5274383)
Show SMILES Oc1ccc(\C=C2/Cc3ccccc3C2=O)c(O)c1
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Ligand-Target Pair
Polyphenol oxidase 2


(Agaricus bisporus (Common mushroom))		BDBM50610789
PNG
(CHEMBL5284672)
Show SMILES Nn1c(S)nnc1N\N=C/c1ccccc1O
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Ligand-Target Pair
Polyphenol oxidase 2


(Agaricus bisporus (Common mushroom))		BDBM50610764
PNG
(CHEMBL5282064)
Show SMILES CCOc1cc(\C=N\NC(=O)c2ccc(O)c(OC)c2)ccc1O
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Ligand-Target Pair
Polyphenol oxidase 2


(Agaricus bisporus (Common mushroom))		BDBM50356191
PNG
(CHEMBL193804)
Show SMILES NC(=[SH+])[N-][N-][CH+]c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C8H7N4O2S/c9-8(15)11-10-5-6-1-3-7(4-2-6)12(13)14/h1-5H,(H2-,9,11,15)/q-1/p+1
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Ligand-Target Pair
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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Ligand-Target Pair
Polyphenol oxidase 2


(Agaricus bisporus (Common mushroom))		BDBM50610786
PNG
(CHEMBL5285434)
Show SMILES Oc1ccc(\C=C2/SC(Nc3nc4ccccc4s3)=NC2=O)c(O)c1 |c:20|
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Ligand-Target Pair
Polyphenol oxidase 2


(Agaricus bisporus (Common mushroom))		BDBM50610769
PNG
(CHEMBL5270388)
Show SMILES Oc1c[nH]c(COC(=O)[C@H](Cc2ccccc2)NCc2ccccc2)cc1=O |r|
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Ligand-Target Pair
Polyphenol oxidase 2


(Agaricus bisporus (Common mushroom))		BDBM50610774
PNG
(CHEMBL4291894)
Show SMILES COc1ccc(C(C)=O)c(OC(=O)\C=C\c2ccc(O)cc2)c1
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Ligand-Target Pair
Polyphenol oxidase 2


(Agaricus bisporus (Common mushroom))		BDBM50610780
PNG
(CHEMBL5271322)
Show SMILES Oc1c[nH]c(\C=C\C(=O)c2ccc(F)cc2)cc1=O
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Ligand-Target Pair
Polyphenol oxidase 2


(Agaricus bisporus (Common mushroom))		BDBM50610766
PNG
(CHEMBL5273863)
Show SMILES OC[C@H]1O[C@H](Oc2cc(O)cc(CCc3ccc(O)cc3O)c2)[C@H](O)[C@@H](O)[C@@H]1O |r|
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Ligand-Target Pair
Polyphenol oxidase 2


(Agaricus bisporus (Common mushroom))		BDBM50610785
PNG
(CHEMBL5270398)
Show SMILES Oc1ccc(\C=C2/CSc3ccccc3C2=O)cc1Br
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Ligand-Target Pair
Polyphenol oxidase 2


(Agaricus bisporus (Common mushroom))		BDBM50610768
PNG
(CHEMBL5266436)
Show SMILES COc1cc(ccc1\C=C\C(=N/O)\c1cc2ccccc2cc1O)[N+]([O-])=O
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Ligand-Target Pair
Polyphenol oxidase 2


(Agaricus bisporus (Common mushroom))		BDBM50021467
PNG
(CHEMBL3289933)
Show SMILES CCOC(OCC)c1ccc(\C=C\C(=O)C2CCc3ccccc3C2=O)cc1
Show InChI InChI=1S/C24H26O4/c1-3-27-24(28-4-2)19-12-9-17(10-13-19)11-16-22(25)21-15-14-18-7-5-6-8-20(18)23(21)26/h5-13,16,21,24H,3-4,14-15H2,1-2H3/b16-11+
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Ligand-Target Pair
Polyphenol oxidase 2


(Agaricus bisporus (Common mushroom))		BDBM50610788
PNG
(CHEMBL5276716)
Show SMILES Oc1ccc(\C=N/n2c(Cc3ccccc3F)n[nH]c2=S)cc1
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Ligand-Target Pair
Polyphenol oxidase 2


(Agaricus bisporus (Common mushroom))		BDBM50021465
PNG
(CHEMBL3289931)
Show SMILES CCOC(OCC)c1ccc(\C=C2/Cc3ccccc3C2=O)cc1
Show InChI InChI=1S/C21H22O3/c1-3-23-21(24-4-2)16-11-9-15(10-12-16)13-18-14-17-7-5-6-8-19(17)20(18)22/h5-13,21H,3-4,14H2,1-2H3/b18-13+
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Ligand-Target Pair
Polyphenol oxidase 2


(Agaricus bisporus (Common mushroom))		BDBM50610782
PNG
(CHEMBL5273032)
Show SMILES COc1ccccc1\C=C\C=N\Nc1nnc(SCc2cc(=O)c(O)co2)n1C
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Ligand-Target Pair
Polyphenol oxidase 2


(Agaricus bisporus (Common mushroom))		BDBM50610769
PNG
(CHEMBL5270388)
Show SMILES Oc1c[nH]c(COC(=O)[C@H](Cc2ccccc2)NCc2ccccc2)cc1=O |r|
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Ligand-Target Pair
Polyphenol oxidase 2


(Agaricus bisporus (Common mushroom))		BDBM50610767
PNG
(CHEMBL5268456)
Show SMILES Oc1ccc(C(=O)OCC(=O)Oc2ccc3oc(=O)ccc3c2)c(O)c1
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Ligand-Target Pair
Polyphenol oxidase 2


(Agaricus bisporus (Common mushroom))		BDBM50610792
PNG
(CHEMBL5266001)
Show SMILES Clc1ccc(Cn2cc(COc3ccc(cc3)-c3nc4ccccc4[nH]3)nn2)cc1Cl
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Ligand-Target Pair
Polyphenol oxidase 2


(Agaricus bisporus (Common mushroom))		BDBM50021417
PNG
(CHEMBL3289924)
Show SMILES CCOC(OCC)c1ccc(\C=C2/CCC\C(=C/c3ccc(cc3)C(OCC)OCC)C2=O)cc1
Show InChI InChI=1S/C30H38O5/c1-5-32-29(33-6-2)24-16-12-22(13-17-24)20-26-10-9-11-27(28(26)31)21-23-14-18-25(19-15-23)30(34-7-3)35-8-4/h12-21,29-30H,5-11H2,1-4H3/b26-20+,27-21+
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Ligand-Target Pair
Polyphenol oxidase 2


(Agaricus bisporus (Common mushroom))		BDBM50610763
PNG
(CHEMBL5272877)
Show SMILES COc1cc(\C=N\NC(=O)c2ccc(O)c(OC)c2)ccc1O
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n/an/a 10n/an/an/an/an/an/a


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Ligand-Target Pair
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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Ligand-Target Pair
Polyphenol oxidase 2


(Agaricus bisporus (Common mushroom))		BDBM50610776
PNG
(CHEMBL5266327)
Show SMILES CC(C)c1ccc(C)c(NC(=O)COC(=O)c2ccc(O)cc2O)c1
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Ligand-Target Pair
Polyphenol oxidase 2


(Agaricus bisporus (Common mushroom))		BDBM50610765
PNG
(CHEMBL5277544)
Show SMILES OC[C@H]1O[C@H](Oc2cc(CCc3ccc(O)cc3O)cc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)[C@H](O)[C@@H](O)[C@@H]1O |r|
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n/an/a 13n/an/an/an/an/an/a


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Ligand-Target Pair
Polyphenol oxidase 2


(Agaricus bisporus (Common mushroom))		BDBM50610784
PNG
(CHEMBL5272433)
Show SMILES OCC1CSC(S1)c1ccc(O)cc1O
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n/an/a 14n/an/an/an/an/an/a


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Ligand-Target Pair
Polyphenol oxidase 2


(Agaricus bisporus (Common mushroom))		BDBM50610773
PNG
(CHEMBL1321926)
Show SMILES Clc1cccc(\C=C\C(=O)NCCN2CCOCC2)c1
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n/an/a 15n/an/an/an/an/an/a


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Ligand-Target Pair
Polyphenol oxidase 2


(Agaricus bisporus (Common mushroom))		BDBM50155301
PNG
(CHEMBL3781659)
Show SMILES OC(=O)CSc1nnc(NC(=S)Nc2cccc(c2)C(F)(F)F)s1
Show InChI InChI=1S/C12H9F3N4O2S3/c13-12(14,15)6-2-1-3-7(4-6)16-9(22)17-10-18-19-11(24-10)23-5-8(20)21/h1-4H,5H2,(H,20,21)(H2,16,17,18,22)
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Ligand-Target Pair
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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Citation and Details
More data for this
Ligand-Target Pair
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 18n/an/an/an/an/an/a


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More data for this
Ligand-Target Pair
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 20n/an/an/an/an/an/a


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Ligand-Target Pair
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