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Compile Data Set for Download or QSAR

Found 38 hits with Last Name = 'takasawa' and Initial = 'r'   
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
Tyrosinase


(Agaricus bisporus (Common mushroom))
BDBM50330795
PNG
(2-hydroxy-5-isopropyl-2,4,6-cycloheptatrien-1-one ...)
Show SMILES CC(C)c1ccc(O)c(=O)cc1
Show InChI InChI=1S/C10H12O2/c1-7(2)8-3-5-9(11)10(12)6-4-8/h3-7H,1-2H3,(H,11,12)
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20n/an/an/an/an/an/an/an/a



Institute for Theoretical Medicine, Inc.

Curated by ChEMBL


Assay Description
Competitive inhibition of mushroom tyrosinase after 15 mins by Lineweaver-Bulk plot analysis


Bioorg Med Chem 18: 8112-8 (2010)


Article DOI: 10.1016/j.bmc.2010.08.056
BindingDB Entry DOI: 10.7270/Q2JH3MF5
More data for this
Ligand-Target Pair
Tyrosinase


(Agaricus bisporus (Common mushroom))
BDBM50330794
PNG
(2-Hydroxy-4-isopropyl-cyclohepta-2,4,6-trienone | ...)
Show SMILES CC(C)c1cccc(=O)c(O)c1
Show InChI InChI=1S/C10H12O2/c1-7(2)8-4-3-5-9(11)10(12)6-8/h3-7H,1-2H3,(H,11,12)
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60n/an/an/an/an/an/an/an/a



Institute for Theoretical Medicine, Inc.

Curated by ChEMBL


Assay Description
Competitive inhibition of mushroom tyrosinase after 15 mins by Lineweaver-Bulk plot analysis


Bioorg Med Chem 18: 8112-8 (2010)


Article DOI: 10.1016/j.bmc.2010.08.056
BindingDB Entry DOI: 10.7270/Q2JH3MF5
More data for this
Ligand-Target Pair
Tyrosinase


(Agaricus bisporus (Common mushroom))
BDBM50330793
PNG
(2-hydroxy-3-isopropyl-2,4,6-cycloheptatrien-1-one ...)
Show SMILES CC(C)c1ccccc(=O)c1O
Show InChI InChI=1S/C10H12O2/c1-7(2)8-5-3-4-6-9(11)10(8)12/h3-7H,1-2H3,(H,11,12)
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3.30E+3n/an/an/an/an/an/an/an/a



Institute for Theoretical Medicine, Inc.

Curated by ChEMBL


Assay Description
Competitive inhibition of mushroom tyrosinase after 15 mins by Lineweaver-Bulk plot analysis


Bioorg Med Chem 18: 8112-8 (2010)


Article DOI: 10.1016/j.bmc.2010.08.056
BindingDB Entry DOI: 10.7270/Q2JH3MF5
More data for this
Ligand-Target Pair
Neprilysin


(Homo sapiens (Human))
BDBM50354041
PNG
(CHEMBL1829584)
Show SMILES OC(=O)CCNC(=O)[C@H](Cc1ccc(cc1)-c1ccccc1)N[C@@H](CCc1ccccc1)C(O)=O |r|
Show InChI InChI=1S/C28H30N2O5/c31-26(32)17-18-29-27(33)25(30-24(28(34)35)16-13-20-7-3-1-4-8-20)19-21-11-14-23(15-12-21)22-9-5-2-6-10-22/h1-12,14-15,24-25,30H,13,16-19H2,(H,29,33)(H,31,32)(H,34,35)/t24-,25-/m0/s1
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n/an/a 0.360n/an/an/an/an/an/a



Kao Corporation

Curated by ChEMBL


Assay Description
Inhibition of neutral endopeptidase in human fibroblasts homogenates using glutaryl-Ala-Ala-Phe-4-methoxy-2-naphtylamide as substrate after 1 hrs by ...


Bioorg Med Chem 19: 5935-47 (2011)


Article DOI: 10.1016/j.bmc.2011.08.064
BindingDB Entry DOI: 10.7270/Q2154HF6
More data for this
Ligand-Target Pair
Neprilysin


(Homo sapiens (Human))
BDBM50354042
PNG
(CHEMBL1829585)
Show SMILES C[C@@H](CNC(=O)[C@H](Cc1ccc(cc1)-c1ccccc1)N[C@@H](CCc1ccccc1)C(O)=O)C(O)=O |r|
Show InChI InChI=1S/C29H32N2O5/c1-20(28(33)34)19-30-27(32)26(31-25(29(35)36)17-14-21-8-4-2-5-9-21)18-22-12-15-24(16-13-22)23-10-6-3-7-11-23/h2-13,15-16,20,25-26,31H,14,17-19H2,1H3,(H,30,32)(H,33,34)(H,35,36)/t20-,25-,26-/m0/s1
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n/an/a 0.510n/an/an/an/an/an/a



Kao Corporation

Curated by ChEMBL


Assay Description
Inhibition of neutral endopeptidase in human fibroblasts homogenates using glutaryl-Ala-Ala-Phe-4-methoxy-2-naphtylamide as substrate after 1 hrs by ...


Bioorg Med Chem 19: 5935-47 (2011)


Article DOI: 10.1016/j.bmc.2011.08.064
BindingDB Entry DOI: 10.7270/Q2154HF6
More data for this
Ligand-Target Pair
Neprilysin


(Homo sapiens (Human))
BDBM50251742
PNG
((3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydro...)
Show SMILES CC(C)C[C@H](NP(O)(=O)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O |r|
Show InChI InChI=1S/C23H34N3O10P/c1-11(2)8-16(26-37(33,34)36-23-20(29)19(28)18(27)12(3)35-23)21(30)25-17(22(31)32)9-13-10-24-15-7-5-4-6-14(13)15/h4-7,10-12,16-20,23-24,27-29H,8-9H2,1-3H3,(H,25,30)(H,31,32)(H2,26,33,34)/t12-,16-,17-,18-,19+,20+,23-/m0/s1
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n/an/a 2n/an/an/an/an/an/a



Kao Corporation

Curated by ChEMBL


Assay Description
Inhibition of neutral endopeptidase in human fibroblasts homogenates using glutaryl-Ala-Ala-Phe-4-methoxy-2-naphtylamide as substrate after 1 hrs by ...


Bioorg Med Chem 19: 5935-47 (2011)


Article DOI: 10.1016/j.bmc.2011.08.064
BindingDB Entry DOI: 10.7270/Q2154HF6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Neprilysin


(Homo sapiens (Human))
BDBM50354040
PNG
(CHEMBL1829583)
Show SMILES OC(=O)CCNC(=O)[C@H](Cc1ccc(cc1)-c1ccccc1)NCC(O)=O |r|
Show InChI InChI=1S/C20H22N2O5/c23-18(24)10-11-21-20(27)17(22-13-19(25)26)12-14-6-8-16(9-7-14)15-4-2-1-3-5-15/h1-9,17,22H,10-13H2,(H,21,27)(H,23,24)(H,25,26)/t17-/m0/s1
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n/an/a 9.70n/an/an/an/an/an/a



Kao Corporation

Curated by ChEMBL


Assay Description
Inhibition of neutral endopeptidase in human fibroblasts homogenates using glutaryl-Ala-Ala-Phe-4-methoxy-2-naphtylamide as substrate after 1 hrs by ...


Bioorg Med Chem 19: 5935-47 (2011)


Article DOI: 10.1016/j.bmc.2011.08.064
BindingDB Entry DOI: 10.7270/Q2154HF6
More data for this
Ligand-Target Pair
Tyrosinase


(Agaricus bisporus (Common mushroom))
BDBM50330795
PNG
(2-hydroxy-5-isopropyl-2,4,6-cycloheptatrien-1-one ...)
Show SMILES CC(C)c1ccc(O)c(=O)cc1
Show InChI InChI=1S/C10H12O2/c1-7(2)8-3-5-9(11)10(12)6-4-8/h3-7H,1-2H3,(H,11,12)
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n/an/a 70n/an/an/an/an/an/a



Institute for Theoretical Medicine, Inc.

Curated by ChEMBL


Assay Description
Inhibition of mushroom tyrosinase after 15 mins


Bioorg Med Chem 18: 8112-8 (2010)


Article DOI: 10.1016/j.bmc.2010.08.056
BindingDB Entry DOI: 10.7270/Q2JH3MF5
More data for this
Ligand-Target Pair
Tyrosinase


(Agaricus bisporus (Common mushroom))
BDBM50330794
PNG
(2-Hydroxy-4-isopropyl-cyclohepta-2,4,6-trienone | ...)
Show SMILES CC(C)c1cccc(=O)c(O)c1
Show InChI InChI=1S/C10H12O2/c1-7(2)8-4-3-5-9(11)10(12)6-8/h3-7H,1-2H3,(H,11,12)
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n/an/a 90n/an/an/an/an/an/a



Institute for Theoretical Medicine, Inc.

Curated by ChEMBL


Assay Description
Inhibition of mushroom tyrosinase after 15 mins


Bioorg Med Chem 18: 8112-8 (2010)


Article DOI: 10.1016/j.bmc.2010.08.056
BindingDB Entry DOI: 10.7270/Q2JH3MF5
More data for this
Ligand-Target Pair
Neprilysin


(Homo sapiens (Human))
BDBM50354044
PNG
(CHEMBL1829587)
Show SMILES OC(=O)[C@H](CCc1ccccc1)N[C@@H](Cc1ccc(cc1)-c1ccccc1)C(O)=O |r|
Show InChI InChI=1S/C25H25NO4/c27-24(28)22(16-13-18-7-3-1-4-8-18)26-23(25(29)30)17-19-11-14-21(15-12-19)20-9-5-2-6-10-20/h1-12,14-15,22-23,26H,13,16-17H2,(H,27,28)(H,29,30)/t22-,23-/m0/s1
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n/an/a 420n/an/an/an/an/an/a



Kao Corporation

Curated by ChEMBL


Assay Description
Inhibition of neutral endopeptidase in human fibroblasts homogenates using glutaryl-Ala-Ala-Phe-4-methoxy-2-naphtylamide as substrate after 1 hrs by ...


Bioorg Med Chem 19: 5935-47 (2011)


Article DOI: 10.1016/j.bmc.2011.08.064
BindingDB Entry DOI: 10.7270/Q2154HF6
More data for this
Ligand-Target Pair
Neprilysin


(Homo sapiens (Human))
BDBM50354043
PNG
(CHEMBL1829586)
Show SMILES C[C@@H](CNC(=O)[C@H](Cc1ccc(C)cc1)N[C@@H](CCc1ccccc1)C(O)=O)C(O)=O |r|
Show InChI InChI=1S/C24H30N2O5/c1-16-8-10-19(11-9-16)14-21(22(27)25-15-17(2)23(28)29)26-20(24(30)31)13-12-18-6-4-3-5-7-18/h3-11,17,20-21,26H,12-15H2,1-2H3,(H,25,27)(H,28,29)(H,30,31)/t17-,20-,21-/m0/s1
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n/an/a 430n/an/an/an/an/an/a



Kao Corporation

Curated by ChEMBL


Assay Description
Inhibition of neutral endopeptidase in human fibroblasts homogenates using glutaryl-Ala-Ala-Phe-4-methoxy-2-naphtylamide as substrate after 1 hrs by ...


Bioorg Med Chem 19: 5935-47 (2011)


Article DOI: 10.1016/j.bmc.2011.08.064
BindingDB Entry DOI: 10.7270/Q2154HF6
More data for this
Ligand-Target Pair
Glyoxalase 1 (GLO1)


(Homo sapiens (Human))
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 560n/an/an/an/an/an/a



Tokyo University of Science

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged glyoxalase 1 expressed in Escherichia coli BL21 assessed as formation of S-D-lactoylglutathione after 5 mi...


Bioorg Med Chem Lett 21: 4337-42 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.046
BindingDB Entry DOI: 10.7270/Q2WW7J38
More data for this
Ligand-Target Pair
Glyoxalase 1 (GLO1)


(Homo sapiens (Human))
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 560n/an/an/an/an/an/a



Tokyo University of Science

Curated by ChEMBL


Assay Description
Inhibition of human recombinant His-tagged Glyoxalase 1 expressed in Sf21-Baculovirus system


Bioorg Med Chem 16: 3969-75 (2008)


Article DOI: 10.1016/j.bmc.2008.01.031
BindingDB Entry DOI: 10.7270/Q2Z037XF
More data for this
Ligand-Target Pair
Glyoxalase I


(Homo sapiens (Human))
BDBM50045936
PNG
((E)-4-(3,5-dihydroxystyryl)benzene-1,2-diol | (E)-...)
Show SMILES Oc1cc(O)cc(\C=C\c2ccc(O)c(O)c2)c1
Show InChI InChI=1S/C14H12O4/c15-11-5-10(6-12(16)8-11)2-1-9-3-4-13(17)14(18)7-9/h1-8,15-18H/b2-1+
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n/an/a 760n/an/an/an/an/an/a



Tokyo University of Science

Curated by ChEMBL




Bioorg Med Chem Lett 27: 1169-1174 (2017)


BindingDB Entry DOI: 10.7270/Q29W0HQ0
More data for this
Ligand-Target Pair
Glyoxalase 1 (GLO1)


(Homo sapiens (Human))
BDBM50326997
PNG
(CHEMBL590878 | DELPHINIDIN | Delphinidin)
Show SMILES Oc1cc2oc(c(O)cc2c(=[OH+])c1)-c1cc(O)c(O)c(O)c1
Show InChI InChI=1S/C15H10O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-5,16,18-21H/p+1
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n/an/a 1.90E+3n/an/an/an/an/an/a



Tokyo University of Science

Curated by ChEMBL


Assay Description
Inhibition of human recombinant glyoxalase 1 assessed as S-D-lactoylglutathione after 15 mins by spectrophotometric analysis


Bioorg Med Chem 18: 7029-33 (2010)


Article DOI: 10.1016/j.bmc.2010.08.012
BindingDB Entry DOI: 10.7270/Q2PC32K6
More data for this
Ligand-Target Pair
Glyoxalase 1 (GLO1)


(Homo sapiens (Human))
BDBM50355547
PNG
(CHEMBL1910548)
Show SMILES COc1ccc(\C=C(\CC(O)=O)c2nc3ccccc3s2)cc1
Show InChI InChI=1S/C18H15NO3S/c1-22-14-8-6-12(7-9-14)10-13(11-17(20)21)18-19-15-4-2-3-5-16(15)23-18/h2-10H,11H2,1H3,(H,20,21)/b13-10-
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n/an/a 2.00E+3n/an/an/an/an/an/a



Tokyo University of Science

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged glyoxalase 1 expressed in Escherichia coli BL21 assessed as formation of S-D-lactoylglutathione after 5 mi...


Bioorg Med Chem Lett 21: 4337-42 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.046
BindingDB Entry DOI: 10.7270/Q2WW7J38
More data for this
Ligand-Target Pair
Glyoxalase 1 (GLO1)


(Homo sapiens (Human))
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 3.20E+3n/an/an/an/an/an/a



Tokyo University of Science

Curated by ChEMBL


Assay Description
Inhibition of human recombinant His-tagged Glyoxalase 1 expressed in Sf21-Baculovirus system


Bioorg Med Chem 16: 3969-75 (2008)


Article DOI: 10.1016/j.bmc.2008.01.031
BindingDB Entry DOI: 10.7270/Q2Z037XF
More data for this
Ligand-Target Pair
Deoxyribonuclease gamma


(Homo sapiens (Human))
BDBM50206432
PNG
(4-(4,6-dichloro-1,3,5-triazin-2-ylamino)-2-(6-hydr...)
Show SMILES OC(=O)c1ccc(Nc2nc(Cl)nc(Cl)n2)cc1-c1c2ccc(O)cc2oc2cc(=O)ccc12 |(23.23,-31.33,;23.79,-29.89,;22.82,-28.7,;25.31,-29.65,;25.3,-28.12,;26.63,-27.33,;27.97,-28.1,;29.3,-27.32,;29.29,-25.78,;27.95,-25.03,;27.94,-23.49,;26.6,-22.73,;29.28,-22.71,;30.61,-23.47,;31.94,-22.69,;30.62,-25.01,;27.98,-29.63,;26.64,-30.4,;26.65,-31.94,;27.99,-32.7,;29.32,-31.92,;30.66,-32.68,;30.67,-34.23,;32.01,-34.99,;29.34,-35.01,;28,-34.25,;26.66,-35.02,;25.33,-34.26,;23.99,-35.04,;22.66,-34.27,;21.33,-35.03,;22.66,-32.72,;23.99,-31.95,;25.33,-32.71,)|
Show InChI InChI=1S/C23H12Cl2N4O5/c24-21-27-22(25)29-23(28-21)26-10-1-4-13(20(32)33)16(7-10)19-14-5-2-11(30)8-17(14)34-18-9-12(31)3-6-15(18)19/h1-9,30H,(H,32,33)(H,26,27,28,29)
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n/an/a 3.20E+3n/an/an/an/an/an/a



Tokyo University of Science

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DNase gamma expressed in Rosetta DE3 cells assessed as increase in acidsoluble DNA after 30 mins


Bioorg Med Chem 19: 168-71 (2011)


Article DOI: 10.1016/j.bmc.2010.11.037
BindingDB Entry DOI: 10.7270/Q2PK0GDV
More data for this
Ligand-Target Pair
Glyoxalase 1 (GLO1)


(Homo sapiens (Human))
BDBM7459
PNG
(2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4...)
Show SMILES Oc1cc(O)c2c(c1)oc(cc2=O)-c1ccc(O)c(O)c1
Show InChI InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H
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n/an/a 7.70E+3n/an/an/an/an/an/a



Tokyo University of Science

Curated by ChEMBL


Assay Description
Inhibition of human recombinant His-tagged Glyoxalase 1 expressed in Sf21-Baculovirus system


Bioorg Med Chem 16: 3969-75 (2008)


Article DOI: 10.1016/j.bmc.2008.01.031
BindingDB Entry DOI: 10.7270/Q2Z037XF
More data for this
Ligand-Target Pair
Tyrosinase


(Agaricus bisporus (Common mushroom))
BDBM50330793
PNG
(2-hydroxy-3-isopropyl-2,4,6-cycloheptatrien-1-one ...)
Show SMILES CC(C)c1ccccc(=O)c1O
Show InChI InChI=1S/C10H12O2/c1-7(2)8-5-3-4-6-9(11)10(8)12/h3-7H,1-2H3,(H,11,12)
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n/an/a 9.53E+3n/an/an/an/an/an/a



Institute for Theoretical Medicine, Inc.

Curated by ChEMBL


Assay Description
Inhibition of mushroom tyrosinase after 15 mins


Bioorg Med Chem 18: 8112-8 (2010)


Article DOI: 10.1016/j.bmc.2010.08.056
BindingDB Entry DOI: 10.7270/Q2JH3MF5
More data for this
Ligand-Target Pair
Glyoxalase 1 (GLO1)


(Homo sapiens (Human))
BDBM50009001
PNG
(5,6,7-Trihydroxyflavone | 5,6,7-trihydroxy-2-pheny...)
Show SMILES Oc1cc2oc(cc(=O)c2c(O)c1O)-c1ccccc1
Show InChI InChI=1S/C15H10O5/c16-9-6-11(8-4-2-1-3-5-8)20-12-7-10(17)14(18)15(19)13(9)12/h1-7,17-19H
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n/an/a 1.10E+4n/an/an/an/an/an/a



Tokyo University of Science

Curated by ChEMBL


Assay Description
Inhibition of human recombinant His-tagged Glyoxalase 1 expressed in Sf21-Baculovirus system


Bioorg Med Chem 16: 3969-75 (2008)


Article DOI: 10.1016/j.bmc.2008.01.031
BindingDB Entry DOI: 10.7270/Q2Z037XF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Glyoxalase 1 (GLO1)


(Homo sapiens (Human))
BDBM50241503
PNG
(2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxy-1-Benzopy...)
Show SMILES Oc1cc2oc(c(O)cc2c(=[OH+])c1)-c1ccc(O)c(O)c1
Show InChI InChI=1S/C15H10O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-6,16-17,19-20H/p+1
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n/an/a 1.17E+4n/an/an/an/an/an/a



Tokyo University of Science

Curated by ChEMBL


Assay Description
Inhibition of human recombinant glyoxalase 1 assessed as S-D-lactoylglutathione after 15 mins by spectrophotometric analysis


Bioorg Med Chem 18: 7029-33 (2010)


Article DOI: 10.1016/j.bmc.2010.08.012
BindingDB Entry DOI: 10.7270/Q2PC32K6
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM50270346
PNG
(4-(ethoxycarbonylmethoxy)-1-hydroxy-naphthalene-2-...)
Show SMILES CCOC(=O)COc1cc(C(O)=O)c(O)c2ccccc12
Show InChI InChI=1S/C15H14O6/c1-2-20-13(16)8-21-12-7-11(15(18)19)14(17)10-6-4-3-5-9(10)12/h3-7,17H,2,8H2,1H3,(H,18,19)
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n/an/a 1.36E+4n/an/an/an/an/an/a



Tokyo University of Science

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 3 preincubated for 10 mins


Bioorg Med Chem 16: 4854-9 (2008)


Article DOI: 10.1016/j.bmc.2008.03.046
BindingDB Entry DOI: 10.7270/Q25B0281
More data for this
Ligand-Target Pair
Deoxyribonuclease gamma


(Homo sapiens (Human))
BDBM50333185
PNG
(CHEMBL1644886 | Pontacyl Violet 6R)
Show SMILES Oc1cc(cc2cc(c(N=Nc3cccc4ccccc34)c(O)c12)S(O)(=O)=O)S(O)(=O)=O |w:9.8|
Show InChI InChI=1S/C20H14N2O8S2/c23-16-10-13(31(25,26)27)8-12-9-17(32(28,29)30)19(20(24)18(12)16)22-21-15-7-3-5-11-4-1-2-6-14(11)15/h1-10,23-24H,(H,25,26,27)(H,28,29,30)
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n/an/a 1.61E+4n/an/an/an/an/an/a



Tokyo University of Science

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DNase gamma expressed in Rosetta DE3 cells assessed as increase in acidsoluble DNA after 30 mins


Bioorg Med Chem 19: 168-71 (2011)


Article DOI: 10.1016/j.bmc.2010.11.037
BindingDB Entry DOI: 10.7270/Q2PK0GDV
More data for this
Ligand-Target Pair
Glyoxalase 1 (GLO1)


(Homo sapiens (Human))
BDBM50326998
PNG
(CHEMBL591036 | PELARGONIDIN | Pelargonidin)
Show SMILES Oc1ccc(cc1)-c1oc2cc(O)cc(=[OH+])c2cc1O
Show InChI InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)15-13(19)7-11-12(18)5-10(17)6-14(11)20-15/h1-7,16-17,19H/p+1
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n/an/a 1.64E+4n/an/an/an/an/an/a



Tokyo University of Science

Curated by ChEMBL


Assay Description
Inhibition of human recombinant glyoxalase 1 assessed as S-D-lactoylglutathione after 15 mins by spectrophotometric analysis


Bioorg Med Chem 18: 7029-33 (2010)


Article DOI: 10.1016/j.bmc.2010.08.012
BindingDB Entry DOI: 10.7270/Q2PC32K6
More data for this
Ligand-Target Pair
Glyoxalase 1 (GLO1)


(Homo sapiens (Human))
BDBM7462
PNG
(3,5,7-trihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-...)
Show SMILES Oc1ccc(cc1)-c1oc2cc(O)cc(O)c2c(=O)c1O
Show InChI InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H
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n/an/a 2.06E+4n/an/an/an/an/an/a



Tokyo University of Science

Curated by ChEMBL


Assay Description
Inhibition of human recombinant His-tagged Glyoxalase 1 expressed in Sf21-Baculovirus system


Bioorg Med Chem 16: 3969-75 (2008)


Article DOI: 10.1016/j.bmc.2008.01.031
BindingDB Entry DOI: 10.7270/Q2Z037XF
More data for this
Ligand-Target Pair
Glyoxalase 1 (GLO1)


(Homo sapiens (Human))
BDBM50241121
PNG
((S)-5-((R)-3-(4-bromobenzylthio)-1-(carboxymethyla...)
Show SMILES N[C@@H](CCC(=O)N[C@@H](CSCc1ccc(Br)cc1)C(=O)NCC(O)=O)C(O)=O |r|
Show InChI InChI=1S/C17H22BrN3O6S/c18-11-3-1-10(2-4-11)8-28-9-13(16(25)20-7-15(23)24)21-14(22)6-5-12(19)17(26)27/h1-4,12-13H,5-9,19H2,(H,20,25)(H,21,22)(H,23,24)(H,26,27)/t12-,13-/m0/s1
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n/an/a 2.30E+4n/an/an/an/an/an/a



Tokyo University of Science

Curated by ChEMBL


Assay Description
Inhibition of human recombinant His-tagged Glyoxalase 1 expressed in Sf21-Baculovirus system


Bioorg Med Chem 16: 3969-75 (2008)


Article DOI: 10.1016/j.bmc.2008.01.031
BindingDB Entry DOI: 10.7270/Q2Z037XF
More data for this
Ligand-Target Pair
Deoxyribonuclease gamma


(Homo sapiens (Human))
BDBM50206432
PNG
(4-(4,6-dichloro-1,3,5-triazin-2-ylamino)-2-(6-hydr...)
Show SMILES OC(=O)c1ccc(Nc2nc(Cl)nc(Cl)n2)cc1-c1c2ccc(O)cc2oc2cc(=O)ccc12 |(23.23,-31.33,;23.79,-29.89,;22.82,-28.7,;25.31,-29.65,;25.3,-28.12,;26.63,-27.33,;27.97,-28.1,;29.3,-27.32,;29.29,-25.78,;27.95,-25.03,;27.94,-23.49,;26.6,-22.73,;29.28,-22.71,;30.61,-23.47,;31.94,-22.69,;30.62,-25.01,;27.98,-29.63,;26.64,-30.4,;26.65,-31.94,;27.99,-32.7,;29.32,-31.92,;30.66,-32.68,;30.67,-34.23,;32.01,-34.99,;29.34,-35.01,;28,-34.25,;26.66,-35.02,;25.33,-34.26,;23.99,-35.04,;22.66,-34.27,;21.33,-35.03,;22.66,-32.72,;23.99,-31.95,;25.33,-32.71,)|
Show InChI InChI=1S/C23H12Cl2N4O5/c24-21-27-22(25)29-23(28-21)26-10-1-4-13(20(32)33)16(7-10)19-14-5-2-11(30)8-17(14)34-18-9-12(31)3-6-15(18)19/h1-9,30H,(H,32,33)(H,26,27,28,29)
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n/an/a 3.00E+4n/an/an/an/an/an/a



Tokyo University of Science

Curated by ChEMBL


Assay Description
Inhibition of DNase gamma-mediated HMGB1 release expressed in human staurosporine-induced HeLaS3 cells treated 1 hr before staurosporine challenge me...


Bioorg Med Chem 19: 168-71 (2011)


Article DOI: 10.1016/j.bmc.2010.11.037
BindingDB Entry DOI: 10.7270/Q2PK0GDV
More data for this
Ligand-Target Pair
Glyoxalase 1 (GLO1)


(Homo sapiens (Human))
BDBM50241121
PNG
((S)-5-((R)-3-(4-bromobenzylthio)-1-(carboxymethyla...)
Show SMILES N[C@@H](CCC(=O)N[C@@H](CSCc1ccc(Br)cc1)C(=O)NCC(O)=O)C(O)=O |r|
Show InChI InChI=1S/C17H22BrN3O6S/c18-11-3-1-10(2-4-11)8-28-9-13(16(25)20-7-15(23)24)21-14(22)6-5-12(19)17(26)27/h1-4,12-13H,5-9,19H2,(H,20,25)(H,21,22)(H,23,24)(H,26,27)/t12-,13-/m0/s1
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n/an/a 3.32E+4n/an/an/an/an/an/a



Tokyo University of Science

Curated by ChEMBL


Assay Description
Inhibition of human recombinant glyoxalase 1 assessed as S-D-lactoylglutathione after 15 mins by spectrophotometric analysis


Bioorg Med Chem 18: 7029-33 (2010)


Article DOI: 10.1016/j.bmc.2010.08.012
BindingDB Entry DOI: 10.7270/Q2PC32K6
More data for this
Ligand-Target Pair
Glyoxalase 1 (GLO1)


(Homo sapiens (Human))
BDBM50241121
PNG
((S)-5-((R)-3-(4-bromobenzylthio)-1-(carboxymethyla...)
Show SMILES N[C@@H](CCC(=O)N[C@@H](CSCc1ccc(Br)cc1)C(=O)NCC(O)=O)C(O)=O |r|
Show InChI InChI=1S/C17H22BrN3O6S/c18-11-3-1-10(2-4-11)8-28-9-13(16(25)20-7-15(23)24)21-14(22)6-5-12(19)17(26)27/h1-4,12-13H,5-9,19H2,(H,20,25)(H,21,22)(H,23,24)(H,26,27)/t12-,13-/m0/s1
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n/an/a 3.32E+4n/an/an/an/an/an/a



Tokyo University of Science

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged glyoxalase 1 expressed in Escherichia coli BL21 assessed as formation of S-D-lactoylglutathione after 5 mi...


Bioorg Med Chem Lett 21: 4337-42 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.046
BindingDB Entry DOI: 10.7270/Q2WW7J38
More data for this
Ligand-Target Pair
Deoxyribonuclease gamma


(Homo sapiens (Human))
BDBM50333186
PNG
((R)-2-(((9H-fluoren-9-yl)methoxy)carbonylamino)-3-...)
Show SMILES OC(=O)[C@@H](CC1CCCCC1)NC(=O)OCC1c2ccccc2-c2ccccc12 |r|
Show InChI InChI=1S/C24H27NO4/c26-23(27)22(14-16-8-2-1-3-9-16)25-24(28)29-15-21-19-12-6-4-10-17(19)18-11-5-7-13-20(18)21/h4-7,10-13,16,21-22H,1-3,8-9,14-15H2,(H,25,28)(H,26,27)/t22-/m1/s1
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n/an/a 3.45E+4n/an/an/an/an/an/a



Tokyo University of Science

Curated by ChEMBL


Assay Description
Inhibition of human recombinant DNase gamma expressed in Rosetta DE3 cells assessed as increase in acidsoluble DNA after 30 mins


Bioorg Med Chem 19: 168-71 (2011)


Article DOI: 10.1016/j.bmc.2010.11.037
BindingDB Entry DOI: 10.7270/Q2PK0GDV
More data for this
Ligand-Target Pair
Neprilysin


(Homo sapiens (Human))
BDBM50354039
PNG
(CHEMBL1829582)
Show SMILES OC(=O)CCNC(=O)[C@H](Cc1ccccc1)NCC(O)=O |r|
Show InChI InChI=1S/C14H18N2O5/c17-12(18)6-7-15-14(21)11(16-9-13(19)20)8-10-4-2-1-3-5-10/h1-5,11,16H,6-9H2,(H,15,21)(H,17,18)(H,19,20)/t11-/m0/s1
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n/an/a 4.40E+4n/an/an/an/an/an/a



Kao Corporation

Curated by ChEMBL


Assay Description
Inhibition of neutral endopeptidase in human fibroblasts homogenates using glutaryl-Ala-Ala-Phe-4-methoxy-2-naphtylamide as substrate after 1 hrs by ...


Bioorg Med Chem 19: 5935-47 (2011)


Article DOI: 10.1016/j.bmc.2011.08.064
BindingDB Entry DOI: 10.7270/Q2154HF6
More data for this
Ligand-Target Pair
Tyrosinase


(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 5.37E+4n/an/an/an/an/an/a



Institute for Theoretical Medicine, Inc.

Curated by ChEMBL


Assay Description
Inhibition of mushroom tyrosinase after 15 mins


Bioorg Med Chem 18: 8112-8 (2010)


Article DOI: 10.1016/j.bmc.2010.08.056
BindingDB Entry DOI: 10.7270/Q2JH3MF5
More data for this
Ligand-Target Pair
Glyoxalase 1 (GLO1)


(Homo sapiens (Human))
BDBM50355548
PNG
(CHEMBL1910549)
Show SMILES COc1ccc(cc1)C(=O)Nc1sc2CCCCc2c1C(O)=O
Show InChI InChI=1S/C17H17NO4S/c1-22-11-8-6-10(7-9-11)15(19)18-16-14(17(20)21)12-4-2-3-5-13(12)23-16/h6-9H,2-5H2,1H3,(H,18,19)(H,20,21)
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n/an/a 5.46E+4n/an/an/an/an/an/a



Tokyo University of Science

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged glyoxalase 1 expressed in Escherichia coli BL21 assessed as formation of S-D-lactoylglutathione after 5 mi...


Bioorg Med Chem Lett 21: 4337-42 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.046
BindingDB Entry DOI: 10.7270/Q2WW7J38
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (Human))
BDBM50270346
PNG
(4-(ethoxycarbonylmethoxy)-1-hydroxy-naphthalene-2-...)
Show SMILES CCOC(=O)COc1cc(C(O)=O)c(O)c2ccccc12
Show InChI InChI=1S/C15H14O6/c1-2-20-13(16)8-21-12-7-11(15(18)19)14(17)10-6-4-3-5-9(10)12/h3-7,17H,2,8H2,1H3,(H,18,19)
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n/an/a 8.49E+4n/an/an/an/an/an/a



Tokyo University of Science

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 7 preincubated for 10 mins


Bioorg Med Chem 16: 4854-9 (2008)


Article DOI: 10.1016/j.bmc.2008.03.046
BindingDB Entry DOI: 10.7270/Q25B0281
More data for this
Ligand-Target Pair
Caspase-9


(Homo sapiens (Human))
BDBM50270346
PNG
(4-(ethoxycarbonylmethoxy)-1-hydroxy-naphthalene-2-...)
Show SMILES CCOC(=O)COc1cc(C(O)=O)c(O)c2ccccc12
Show InChI InChI=1S/C15H14O6/c1-2-20-13(16)8-21-12-7-11(15(18)19)14(17)10-6-4-3-5-9(10)12/h3-7,17H,2,8H2,1H3,(H,18,19)
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n/an/a 9.30E+4n/an/an/an/an/an/a



Tokyo University of Science

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 9 preincubated for 10 mins


Bioorg Med Chem 16: 4854-9 (2008)


Article DOI: 10.1016/j.bmc.2008.03.046
BindingDB Entry DOI: 10.7270/Q25B0281
More data for this
Ligand-Target Pair
Glyoxalase 1 (GLO1)


(Homo sapiens (Human))
BDBM62042
PNG
(2-(p-anisoylamino)benzoic acid | 2-[(4-methoxybenz...)
Show SMILES COc1ccc(cc1)C(=O)Nc1ccccc1C(O)=O
Show InChI InChI=1S/C15H13NO4/c1-20-11-8-6-10(7-9-11)14(17)16-13-5-3-2-4-12(13)15(18)19/h2-9H,1H3,(H,16,17)(H,18,19)
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n/an/a 9.32E+4n/an/an/an/an/an/a



Tokyo University of Science

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged glyoxalase 1 expressed in Escherichia coli BL21 assessed as formation of S-D-lactoylglutathione after 5 mi...


Bioorg Med Chem Lett 21: 4337-42 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.046
BindingDB Entry DOI: 10.7270/Q2WW7J38
More data for this
Ligand-Target Pair
Caspase-8


(Homo sapiens (Human))
BDBM50270346
PNG
(4-(ethoxycarbonylmethoxy)-1-hydroxy-naphthalene-2-...)
Show SMILES CCOC(=O)COc1cc(C(O)=O)c(O)c2ccccc12
Show InChI InChI=1S/C15H14O6/c1-2-20-13(16)8-21-12-7-11(15(18)19)14(17)10-6-4-3-5-9(10)12/h3-7,17H,2,8H2,1H3,(H,18,19)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Tokyo University of Science

Curated by ChEMBL


Assay Description
Inhibition of human recombinant caspase 8 preincubated for 10 mins


Bioorg Med Chem 16: 4854-9 (2008)


Article DOI: 10.1016/j.bmc.2008.03.046
BindingDB Entry DOI: 10.7270/Q25B0281
More data for this
Ligand-Target Pair