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Compile Data Set for Download or QSAR

Found 104 hits with Last Name = 'zou' and Initial = 'x'   
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
Aldose reductase (ALR2)


(Bos taurus (Cattle))
BDBM50437452
PNG
(CHEMBL2409349)
Show SMILES Oc1cc(OCCO[N+]([O-])=O)cc2oc(cc(=O)c12)-c1ccc2OCCOc2c1
Show InChI InChI=1S/C19H15NO9/c21-13-8-12(25-5-6-28-20(23)24)9-18-19(13)14(22)10-16(29-18)11-1-2-15-17(7-11)27-4-3-26-15/h1-2,7-10,21H,3-6H2
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n/an/a 99n/an/an/an/an/an/a



Xiangtan University

Curated by ChEMBL


Assay Description
Inhibition of bovine lens aldose reductase using DL-glyceraldehyde as substrate assessed as NADPH oxidation measured for 10 mins by spectrophotometri...


Bioorg Med Chem 21: 4301-10 (2013)


Article DOI: 10.1016/j.bmc.2013.04.066
BindingDB Entry DOI: 10.7270/Q2BZ67GT
More data for this
Ligand-Target Pair
Aldose reductase (ALR2)


(Bos taurus (Cattle))
BDBM50437469
PNG
(CHEMBL2409351)
Show SMILES Oc1cc(OCCCCO[N+]([O-])=O)cc2oc(cc(=O)c12)-c1ccc2OCCOc2c1
Show InChI InChI=1S/C21H19NO9/c23-15-10-14(27-5-1-2-6-30-22(25)26)11-20-21(15)16(24)12-18(31-20)13-3-4-17-19(9-13)29-8-7-28-17/h3-4,9-12,23H,1-2,5-8H2
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Xiangtan University

Curated by ChEMBL


Assay Description
Inhibition of bovine lens aldose reductase using DL-glyceraldehyde as substrate assessed as NADPH oxidation measured for 10 mins by spectrophotometri...


Bioorg Med Chem 21: 4301-10 (2013)


Article DOI: 10.1016/j.bmc.2013.04.066
BindingDB Entry DOI: 10.7270/Q2BZ67GT
More data for this
Ligand-Target Pair
Aldose reductase (ALR2)


(Bos taurus (Cattle))
BDBM50318053
PNG
((5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yloxy)methy...)
Show SMILES Oc1cc(OCOC(=O)CCCCO[N+]([O-])=O)cc2oc(cc(=O)c12)-c1ccccc1
Show InChI InChI=1S/C21H19NO9/c23-16-10-15(28-13-29-20(25)8-4-5-9-30-22(26)27)11-19-21(16)17(24)12-18(31-19)14-6-2-1-3-7-14/h1-3,6-7,10-12,23H,4-5,8-9,13H2
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Central South University

Curated by ChEMBL


Assay Description
Inhibition of aldose reductase from calf lense by AR assay


Bioorg Med Chem 18: 3020-5 (2010)


Article DOI: 10.1016/j.bmc.2010.03.056
BindingDB Entry DOI: 10.7270/Q2W66KX5
More data for this
Ligand-Target Pair
Aldose reductase (ALR2)


(Bos taurus (Cattle))
BDBM50437468
PNG
(CHEMBL2409465)
Show SMILES Oc1ccc(cc1O)-c1cc(=O)c2c(O)cc(OCCO[N+]([O-])=O)cc2o1
Show InChI InChI=1S/C17H13NO9/c19-11-2-1-9(5-12(11)20)15-8-14(22)17-13(21)6-10(7-16(17)27-15)25-3-4-26-18(23)24/h1-2,5-8,19-21H,3-4H2
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Xiangtan University

Curated by ChEMBL


Assay Description
Inhibition of bovine lens aldose reductase using DL-glyceraldehyde as substrate assessed as NADPH oxidation measured for 10 mins by spectrophotometri...


Bioorg Med Chem 21: 4301-10 (2013)


Article DOI: 10.1016/j.bmc.2013.04.066
BindingDB Entry DOI: 10.7270/Q2BZ67GT
More data for this
Ligand-Target Pair
Aldose reductase (ALR2)


(Bos taurus (Cattle))
BDBM50318054
PNG
((5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yloxy)methy...)
Show SMILES Oc1cc(OCOC(=O)CCCCCCO[N+]([O-])=O)cc2oc(cc(=O)c12)-c1ccccc1
Show InChI InChI=1S/C23H23NO9/c25-18-12-17(30-15-31-22(27)10-6-1-2-7-11-32-24(28)29)13-21-23(18)19(26)14-20(33-21)16-8-4-3-5-9-16/h3-5,8-9,12-14,25H,1-2,6-7,10-11,15H2
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Central South University

Curated by ChEMBL


Assay Description
Inhibition of aldose reductase from calf lense by AR assay


Bioorg Med Chem 18: 3020-5 (2010)


Article DOI: 10.1016/j.bmc.2010.03.056
BindingDB Entry DOI: 10.7270/Q2W66KX5
More data for this
Ligand-Target Pair
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM50336360
PNG
(3-((3-((2-(5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-y...)
Show SMILES [O-]c1cc(oc2cc(OCC(=O)OCc3cccc(OCc4c(no[n+]4[O-])-c4ccccc4)c3)cc(=[OH+])c12)-c1ccccc1
Show InChI InChI=1S/C33H24N2O9/c36-27-15-25(16-30-32(27)28(37)17-29(43-30)22-9-3-1-4-10-22)41-20-31(38)42-18-21-8-7-13-24(14-21)40-19-26-33(34-44-35(26)39)23-11-5-2-6-12-23/h1-17,37H,18-20H2
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Central South University

Curated by ChEMBL


Assay Description
Inhibition of aldose reductase by spectrophotometric analysis


Bioorg Med Chem Lett 21: 1222-6 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.077
BindingDB Entry DOI: 10.7270/Q2W959GP
More data for this
Ligand-Target Pair
Aldose reductase (ALR2)


(Bos taurus (Cattle))
BDBM50318056
PNG
(4-(5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yloxy)but...)
Show SMILES Oc1cc(OCCCCO[N+]([O-])=O)cc2oc(cc(=O)c12)-c1ccccc1
Show InChI InChI=1S/C19H17NO7/c21-15-10-14(25-8-4-5-9-26-20(23)24)11-18-19(15)16(22)12-17(27-18)13-6-2-1-3-7-13/h1-3,6-7,10-12,21H,4-5,8-9H2
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Central South University

Curated by ChEMBL


Assay Description
Inhibition of aldose reductase from calf lense by AR assay


Bioorg Med Chem 18: 3020-5 (2010)


Article DOI: 10.1016/j.bmc.2010.03.056
BindingDB Entry DOI: 10.7270/Q2W66KX5
More data for this
Ligand-Target Pair
Aldose reductase (ALR2)


(Bos taurus (Cattle))
BDBM50318052
PNG
((5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yloxy)methy...)
Show SMILES Oc1cc(OCOC(=O)CCO[N+]([O-])=O)cc2oc(cc(=O)c12)-c1ccccc1
Show InChI InChI=1S/C19H15NO9/c21-14-8-13(26-11-27-18(23)6-7-28-20(24)25)9-17-19(14)15(22)10-16(29-17)12-4-2-1-3-5-12/h1-5,8-10,21H,6-7,11H2
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Central South University

Curated by ChEMBL


Assay Description
Inhibition of aldose reductase from calf lense by AR assay


Bioorg Med Chem 18: 3020-5 (2010)


Article DOI: 10.1016/j.bmc.2010.03.056
BindingDB Entry DOI: 10.7270/Q2W66KX5
More data for this
Ligand-Target Pair
Aldose reductase (ALR2)


(Bos taurus (Cattle))
BDBM50318059
PNG
(7-(4-(nitrooxy)butoxy)-4-oxo-2-phenyl-4H-chromen-5...)
Show SMILES CC(=O)Oc1cc(OCCCCO[N+]([O-])=O)cc2oc(cc(=O)c12)-c1ccccc1
Show InChI InChI=1S/C21H19NO8/c1-14(23)29-19-11-16(27-9-5-6-10-28-22(25)26)12-20-21(19)17(24)13-18(30-20)15-7-3-2-4-8-15/h2-4,7-8,11-13H,5-6,9-10H2,1H3
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Central South University

Curated by ChEMBL


Assay Description
Inhibition of aldose reductase from calf lense by AR assay


Bioorg Med Chem 18: 3020-5 (2010)


Article DOI: 10.1016/j.bmc.2010.03.056
BindingDB Entry DOI: 10.7270/Q2W66KX5
More data for this
Ligand-Target Pair
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM50336358
PNG
(3-((4-((2-(5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-y...)
Show SMILES [O-]c1cc(oc2cc(OCC(=O)OCc3ccc(OCc4c(no[n+]4[O-])-c4ccccc4)cc3)cc(=[OH+])c12)-c1ccccc1
Show InChI InChI=1S/C33H24N2O9/c36-27-15-25(16-30-32(27)28(37)17-29(43-30)22-7-3-1-4-8-22)41-20-31(38)42-18-21-11-13-24(14-12-21)40-19-26-33(34-44-35(26)39)23-9-5-2-6-10-23/h1-17,37H,18-20H2
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Central South University

Curated by ChEMBL


Assay Description
Inhibition of aldose reductase by spectrophotometric analysis


Bioorg Med Chem Lett 21: 1222-6 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.077
BindingDB Entry DOI: 10.7270/Q2W959GP
More data for this
Ligand-Target Pair
Aldose reductase (ALR2)


(Bos taurus (Cattle))
BDBM50318060
PNG
(7-(6-(nitrooxy)hexyloxy)-4-oxo-2-phenyl-4H-chromen...)
Show SMILES CC(=O)Oc1cc(OCCCCCCO[N+]([O-])=O)cc2oc(cc(=O)c12)-c1ccccc1
Show InChI InChI=1S/C23H23NO8/c1-16(25)31-21-13-18(29-11-7-2-3-8-12-30-24(27)28)14-22-23(21)19(26)15-20(32-22)17-9-5-4-6-10-17/h4-6,9-10,13-15H,2-3,7-8,11-12H2,1H3
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Central South University

Curated by ChEMBL


Assay Description
Inhibition of aldose reductase from calf lense by AR assay


Bioorg Med Chem 18: 3020-5 (2010)


Article DOI: 10.1016/j.bmc.2010.03.056
BindingDB Entry DOI: 10.7270/Q2W66KX5
More data for this
Ligand-Target Pair
Aldose reductase (ALR2)


(Bos taurus (Cattle))
BDBM50437467
PNG
(CHEMBL2409353)
Show SMILES Oc1cc(OCCCCCCO[N+]([O-])=O)cc2oc(cc(=O)c12)-c1ccc2OCCOc2c1
Show InChI InChI=1S/C23H23NO9/c25-17-12-16(29-7-3-1-2-4-8-32-24(27)28)13-22-23(17)18(26)14-20(33-22)15-5-6-19-21(11-15)31-10-9-30-19/h5-6,11-14,25H,1-4,7-10H2
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Xiangtan University

Curated by ChEMBL


Assay Description
Inhibition of bovine lens aldose reductase using DL-glyceraldehyde as substrate assessed as NADPH oxidation measured for 10 mins by spectrophotometri...


Bioorg Med Chem 21: 4301-10 (2013)


Article DOI: 10.1016/j.bmc.2013.04.066
BindingDB Entry DOI: 10.7270/Q2BZ67GT
More data for this
Ligand-Target Pair
Aldose reductase (ALR2)


(Bos taurus (Cattle))
BDBM50437466
PNG
(CHEMBL2409355)
Show SMILES Oc1cc(OCC(=O)OCCO[N+]([O-])=O)cc2oc(cc(=O)c12)-c1ccc2OCCOc2c1
Show InChI InChI=1S/C21H17NO11/c23-14-8-13(31-11-20(25)30-5-6-32-22(26)27)9-19-21(14)15(24)10-17(33-19)12-1-2-16-18(7-12)29-4-3-28-16/h1-2,7-10,23H,3-6,11H2
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Xiangtan University

Curated by ChEMBL


Assay Description
Inhibition of bovine lens aldose reductase using DL-glyceraldehyde as substrate assessed as NADPH oxidation measured for 10 mins by spectrophotometri...


Bioorg Med Chem 21: 4301-10 (2013)


Article DOI: 10.1016/j.bmc.2013.04.066
BindingDB Entry DOI: 10.7270/Q2BZ67GT
More data for this
Ligand-Target Pair
Aldose reductase (ALR2)


(Bos taurus (Cattle))
BDBM50437465
PNG
(CHEMBL2409467)
Show SMILES Oc1ccc(cc1O)-c1cc([O-])c2c(cc(OCCCCO[N+]([O-])=O)cc2=[OH+])o1
Show InChI InChI=1S/C19H17NO9/c21-13-4-3-11(7-14(13)22)17-10-16(24)19-15(23)8-12(9-18(19)29-17)27-5-1-2-6-28-20(25)26/h3-4,7-10,21-22,24H,1-2,5-6H2
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Xiangtan University

Curated by ChEMBL


Assay Description
Inhibition of bovine lens aldose reductase using DL-glyceraldehyde as substrate assessed as NADPH oxidation measured for 10 mins by spectrophotometri...


Bioorg Med Chem 21: 4301-10 (2013)


Article DOI: 10.1016/j.bmc.2013.04.066
BindingDB Entry DOI: 10.7270/Q2BZ67GT
More data for this
Ligand-Target Pair
Aldose reductase (ALR2)


(Bos taurus (Cattle))
BDBM50318055
PNG
(2-(5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yloxy)eth...)
Show SMILES Oc1cc(OCCO[N+]([O-])=O)cc2oc(cc(=O)c12)-c1ccccc1
Show InChI InChI=1S/C17H13NO7/c19-13-8-12(23-6-7-24-18(21)22)9-16-17(13)14(20)10-15(25-16)11-4-2-1-3-5-11/h1-5,8-10,19H,6-7H2
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Central South University

Curated by ChEMBL


Assay Description
Inhibition of aldose reductase from calf lense by AR assay


Bioorg Med Chem 18: 3020-5 (2010)


Article DOI: 10.1016/j.bmc.2010.03.056
BindingDB Entry DOI: 10.7270/Q2W66KX5
More data for this
Ligand-Target Pair
Aldose reductase (ALR2)


(Bos taurus (Cattle))
BDBM50437463
PNG
(CHEMBL2409469)
Show SMILES Oc1ccc(cc1O)-c1cc([O-])c2c(cc(OCCCCCCO[N+]([O-])=O)cc2=[OH+])o1
Show InChI InChI=1S/C21H21NO9/c23-15-6-5-13(9-16(15)24)19-12-18(26)21-17(25)10-14(11-20(21)31-19)29-7-3-1-2-4-8-30-22(27)28/h5-6,9-12,23-24,26H,1-4,7-8H2
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Xiangtan University

Curated by ChEMBL


Assay Description
Inhibition of bovine lens aldose reductase using DL-glyceraldehyde as substrate assessed as NADPH oxidation measured for 10 mins by spectrophotometri...


Bioorg Med Chem 21: 4301-10 (2013)


Article DOI: 10.1016/j.bmc.2013.04.066
BindingDB Entry DOI: 10.7270/Q2BZ67GT
More data for this
Ligand-Target Pair
Aldose reductase (ALR2)


(Bos taurus (Cattle))
BDBM50437464
PNG
(CHEMBL2409461)
Show SMILES [O-]c1cc(oc2cc(OCC(=O)OCCCCO[N+]([O-])=O)cc(=[OH+])c12)-c1ccc2OCCOc2c1
Show InChI InChI=1S/C23H21NO11/c25-16-10-15(33-13-22(27)32-5-1-2-6-34-24(28)29)11-21-23(16)17(26)12-19(35-21)14-3-4-18-20(9-14)31-8-7-30-18/h3-4,9-12,26H,1-2,5-8,13H2
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Xiangtan University

Curated by ChEMBL


Assay Description
Inhibition of bovine lens aldose reductase using DL-glyceraldehyde as substrate assessed as NADPH oxidation measured for 10 mins by spectrophotometri...


Bioorg Med Chem 21: 4301-10 (2013)


Article DOI: 10.1016/j.bmc.2013.04.066
BindingDB Entry DOI: 10.7270/Q2BZ67GT
More data for this
Ligand-Target Pair
Aldose reductase (ALR2)


(Bos taurus (Cattle))
BDBM50437462
PNG
(CHEMBL2409356)
Show SMILES CCOC(=O)COc1cc(O)c2c(c1)oc(cc2=O)-c1ccc2OCCOc2c1
Show InChI InChI=1S/C21H18O8/c1-2-25-20(24)11-28-13-8-14(22)21-15(23)10-17(29-19(21)9-13)12-3-4-16-18(7-12)27-6-5-26-16/h3-4,7-10,22H,2,5-6,11H2,1H3
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Xiangtan University

Curated by ChEMBL


Assay Description
Inhibition of bovine lens aldose reductase using DL-glyceraldehyde as substrate assessed as NADPH oxidation measured for 10 mins by spectrophotometri...


Bioorg Med Chem 21: 4301-10 (2013)


Article DOI: 10.1016/j.bmc.2013.04.066
BindingDB Entry DOI: 10.7270/Q2BZ67GT
More data for this
Ligand-Target Pair
Aldose reductase (ALR2)


(Bos taurus (Cattle))
BDBM50437461
PNG
(CHEMBL2409462)
Show SMILES CCCCOC(=O)COc1cc(O)c2c(c1)oc(cc2=O)-c1ccc2OCCOc2c1
Show InChI InChI=1S/C23H22O8/c1-2-3-6-29-22(26)13-30-15-10-16(24)23-17(25)12-19(31-21(23)11-15)14-4-5-18-20(9-14)28-8-7-27-18/h4-5,9-12,24H,2-3,6-8,13H2,1H3
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Xiangtan University

Curated by ChEMBL


Assay Description
Inhibition of bovine lens aldose reductase using DL-glyceraldehyde as substrate assessed as NADPH oxidation measured for 10 mins by spectrophotometri...


Bioorg Med Chem 21: 4301-10 (2013)


Article DOI: 10.1016/j.bmc.2013.04.066
BindingDB Entry DOI: 10.7270/Q2BZ67GT
More data for this
Ligand-Target Pair
Aldose reductase (AR)


(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 600n/an/an/an/an/an/a



Xiangtan University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant aldose reductase


Bioorg Med Chem 21: 4301-10 (2013)


Article DOI: 10.1016/j.bmc.2013.04.066
BindingDB Entry DOI: 10.7270/Q2BZ67GT
More data for this
Ligand-Target Pair
Aldose reductase (ALR2)


(Bos taurus (Cattle))
BDBM50437460
PNG
(CHEMBL2409466)
Show SMILES CCOc1cc(O)c2c(c1)oc(cc2=O)-c1ccc(O)c(O)c1
Show InChI InChI=1S/C17H14O6/c1-2-22-10-6-13(20)17-14(21)8-15(23-16(17)7-10)9-3-4-11(18)12(19)5-9/h3-8,18-20H,2H2,1H3
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Xiangtan University

Curated by ChEMBL


Assay Description
Inhibition of bovine lens aldose reductase using DL-glyceraldehyde as substrate assessed as NADPH oxidation measured for 10 mins by spectrophotometri...


Bioorg Med Chem 21: 4301-10 (2013)


Article DOI: 10.1016/j.bmc.2013.04.066
BindingDB Entry DOI: 10.7270/Q2BZ67GT
More data for this
Ligand-Target Pair
Aldose reductase (ALR2)


(Bos taurus (Cattle))
BDBM50318057
PNG
(6-(5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yloxy)hex...)
Show SMILES Oc1cc(OCCCCCCO[N+]([O-])=O)cc2oc(cc(=O)c12)-c1ccccc1
Show InChI InChI=1S/C21H21NO7/c23-17-12-16(27-10-6-1-2-7-11-28-22(25)26)13-20-21(17)18(24)14-19(29-20)15-8-4-3-5-9-15/h3-5,8-9,12-14,23H,1-2,6-7,10-11H2
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n/an/a 710n/an/an/an/an/an/a



Central South University

Curated by ChEMBL


Assay Description
Inhibition of aldose reductase from calf lense by AR assay


Bioorg Med Chem 18: 3020-5 (2010)


Article DOI: 10.1016/j.bmc.2010.03.056
BindingDB Entry DOI: 10.7270/Q2W66KX5
More data for this
Ligand-Target Pair
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM50336356
PNG
(3-((2-(5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yloxy...)
Show SMILES Oc1cc(OCC(=O)OCc2c(no[n+]2[O-])-c2ccccc2)cc2oc(cc(=O)c12)-c1ccccc1
Show InChI InChI=1S/C26H18N2O8/c29-20-11-18(12-23-25(20)21(30)13-22(35-23)16-7-3-1-4-8-16)33-15-24(31)34-14-19-26(27-36-28(19)32)17-9-5-2-6-10-17/h1-13,29H,14-15H2
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n/an/a 750n/an/an/an/an/an/a



Central South University

Curated by ChEMBL


Assay Description
Inhibition of aldose reductase by spectrophotometric analysis


Bioorg Med Chem Lett 21: 1222-6 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.077
BindingDB Entry DOI: 10.7270/Q2W959GP
More data for this
Ligand-Target Pair
Aldose reductase (ALR2)


(Bos taurus (Cattle))
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 754n/an/an/an/an/an/a



Xiangtan University

Curated by ChEMBL


Assay Description
Inhibition of bovine lens aldose reductase using DL-glyceraldehyde as substrate assessed as NADPH oxidation measured for 10 mins by spectrophotometri...


Bioorg Med Chem 21: 4301-10 (2013)


Article DOI: 10.1016/j.bmc.2013.04.066
BindingDB Entry DOI: 10.7270/Q2BZ67GT
More data for this
Ligand-Target Pair
Aldose reductase (ALR2)


(Bos taurus (Cattle))
BDBM50437459
PNG
(CHEMBL2409468)
Show SMILES CCCCOc1cc(O)c2c(c1)oc(cc2=O)-c1ccc(O)c(O)c1
Show InChI InChI=1S/C19H18O6/c1-2-3-6-24-12-8-15(22)19-16(23)10-17(25-18(19)9-12)11-4-5-13(20)14(21)7-11/h4-5,7-10,20-22H,2-3,6H2,1H3
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n/an/a 769n/an/an/an/an/an/a



Xiangtan University

Curated by ChEMBL


Assay Description
Inhibition of bovine lens aldose reductase using DL-glyceraldehyde as substrate assessed as NADPH oxidation measured for 10 mins by spectrophotometri...


Bioorg Med Chem 21: 4301-10 (2013)


Article DOI: 10.1016/j.bmc.2013.04.066
BindingDB Entry DOI: 10.7270/Q2BZ67GT
More data for this
Ligand-Target Pair
Aldose reductase (ALR2)


(Bos taurus (Cattle))
BDBM50318058
PNG
(CHEMBL1099063 | O5-Acetyl-O7-nitrooxyethyl chrysin)
Show SMILES CC(=O)Oc1cc(OCCO[N+]([O-])=O)cc2oc(cc(=O)c12)-c1ccccc1
Show InChI InChI=1S/C19H15NO8/c1-12(21)27-17-9-14(25-7-8-26-20(23)24)10-18-19(17)15(22)11-16(28-18)13-5-3-2-4-6-13/h2-6,9-11H,7-8H2,1H3
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n/an/a 860n/an/an/an/an/an/a



Central South University

Curated by ChEMBL


Assay Description
Inhibition of aldose reductase from calf lense by AR assay


Bioorg Med Chem 18: 3020-5 (2010)


Article DOI: 10.1016/j.bmc.2010.03.056
BindingDB Entry DOI: 10.7270/Q2W66KX5
More data for this
Ligand-Target Pair
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM50336355
PNG
(CHEMBL1668048 | O5-acetyl-O7-Chrysin acetic acid(4...)
Show SMILES CC(=O)Oc1cc(OCC(=O)OCc2c(no[n+]2[O-])-c2ccccc2)cc2oc(cc(=O)c12)-c1ccccc1
Show InChI InChI=1S/C28H20N2O9/c1-17(31)37-24-12-20(13-25-27(24)22(32)14-23(38-25)18-8-4-2-5-9-18)35-16-26(33)36-15-21-28(29-39-30(21)34)19-10-6-3-7-11-19/h2-14H,15-16H2,1H3
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n/an/a 900n/an/an/an/an/an/a



Central South University

Curated by ChEMBL


Assay Description
Inhibition of aldose reductase by spectrophotometric analysis


Bioorg Med Chem Lett 21: 1222-6 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.077
BindingDB Entry DOI: 10.7270/Q2W959GP
More data for this
Ligand-Target Pair
Aldose reductase (ALR2)


(Bos taurus (Cattle))
BDBM50437458
PNG
(CHEMBL2409350)
Show SMILES CCOc1cc(O)c2c(c1)oc(cc2=O)-c1ccc2OCCOc2c1
Show InChI InChI=1S/C19H16O6/c1-2-22-12-8-13(20)19-14(21)10-16(25-18(19)9-12)11-3-4-15-17(7-11)24-6-5-23-15/h3-4,7-10,20H,2,5-6H2,1H3
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n/an/a 1.19E+3n/an/an/an/an/an/a



Xiangtan University

Curated by ChEMBL


Assay Description
Inhibition of bovine lens aldose reductase using DL-glyceraldehyde as substrate assessed as NADPH oxidation measured for 10 mins by spectrophotometri...


Bioorg Med Chem 21: 4301-10 (2013)


Article DOI: 10.1016/j.bmc.2013.04.066
BindingDB Entry DOI: 10.7270/Q2BZ67GT
More data for this
Ligand-Target Pair
Aldose reductase (ALR2)


(Bos taurus (Cattle))
BDBM50437457
PNG
(CHEMBL2409352)
Show SMILES CCCCOc1cc(O)c2c(c1)oc(cc2=O)-c1ccc2OCCOc2c1
Show InChI InChI=1S/C21H20O6/c1-2-3-6-24-14-10-15(22)21-16(23)12-18(27-20(21)11-14)13-4-5-17-19(9-13)26-8-7-25-17/h4-5,9-12,22H,2-3,6-8H2,1H3
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n/an/a 1.25E+3n/an/an/an/an/an/a



Xiangtan University

Curated by ChEMBL


Assay Description
Inhibition of bovine lens aldose reductase using DL-glyceraldehyde as substrate assessed as NADPH oxidation measured for 10 mins by spectrophotometri...


Bioorg Med Chem 21: 4301-10 (2013)


Article DOI: 10.1016/j.bmc.2013.04.066
BindingDB Entry DOI: 10.7270/Q2BZ67GT
More data for this
Ligand-Target Pair
Aldose reductase (ALR2)


(Bos taurus (Cattle))
BDBM50437456
PNG
(CHEMBL2409463)
Show SMILES [O-]c1cc(oc2cc(OCC(=O)OCCCCCCO[N+]([O-])=O)cc(=[OH+])c12)-c1ccc2OCCOc2c1
Show InChI InChI=1S/C25H25NO11/c27-18-12-17(35-15-24(29)34-7-3-1-2-4-8-36-26(30)31)13-23-25(18)19(28)14-21(37-23)16-5-6-20-22(11-16)33-10-9-32-20/h5-6,11-14,28H,1-4,7-10,15H2
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n/an/a 1.30E+3n/an/an/an/an/an/a



Xiangtan University

Curated by ChEMBL


Assay Description
Inhibition of bovine lens aldose reductase using DL-glyceraldehyde as substrate assessed as NADPH oxidation measured for 10 mins by spectrophotometri...


Bioorg Med Chem 21: 4301-10 (2013)


Article DOI: 10.1016/j.bmc.2013.04.066
BindingDB Entry DOI: 10.7270/Q2BZ67GT
More data for this
Ligand-Target Pair
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM50336359
PNG
(CHEMBL1668045 | O5-acetyl-O7-Chrysin acetic acid [...)
Show SMILES CC(=O)Oc1cc(OCC(=O)OCc2cccc(OCc3c(no[n+]3[O-])-c3ccccc3)c2)cc2oc(cc(=O)c12)-c1ccccc1
Show InChI InChI=1S/C35H26N2O10/c1-22(38)45-31-16-27(17-32-34(31)29(39)18-30(46-32)24-10-4-2-5-11-24)43-21-33(40)44-19-23-9-8-14-26(15-23)42-20-28-35(36-47-37(28)41)25-12-6-3-7-13-25/h2-18H,19-21H2,1H3
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n/an/a 1.62E+3n/an/an/an/an/an/a



Central South University

Curated by ChEMBL


Assay Description
Inhibition of aldose reductase by spectrophotometric analysis


Bioorg Med Chem Lett 21: 1222-6 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.077
BindingDB Entry DOI: 10.7270/Q2W959GP
More data for this
Ligand-Target Pair
Aldose reductase (ALR2)


(Bos taurus (Cattle))
BDBM50437455
PNG
(CHEMBL2409354)
Show SMILES CCCCCCOc1cc(O)c2c(c1)oc(cc2=O)-c1ccc2OCCOc2c1
Show InChI InChI=1S/C23H24O6/c1-2-3-4-5-8-26-16-12-17(24)23-18(25)14-20(29-22(23)13-16)15-6-7-19-21(11-15)28-10-9-27-19/h6-7,11-14,24H,2-5,8-10H2,1H3
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n/an/a 1.71E+3n/an/an/an/an/an/a



Xiangtan University

Curated by ChEMBL


Assay Description
Inhibition of bovine lens aldose reductase using DL-glyceraldehyde as substrate assessed as NADPH oxidation measured for 10 mins by spectrophotometri...


Bioorg Med Chem 21: 4301-10 (2013)


Article DOI: 10.1016/j.bmc.2013.04.066
BindingDB Entry DOI: 10.7270/Q2BZ67GT
More data for this
Ligand-Target Pair
Aldose reductase (ALR2)


(Bos taurus (Cattle))
BDBM50437454
PNG
(CHEMBL2409470)
Show SMILES CCCCCCOc1cc(O)c2c(c1)oc(cc2=O)-c1ccc(O)c(O)c1
Show InChI InChI=1S/C21H22O6/c1-2-3-4-5-8-26-14-10-17(24)21-18(25)12-19(27-20(21)11-14)13-6-7-15(22)16(23)9-13/h6-7,9-12,22-24H,2-5,8H2,1H3
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n/an/a 1.81E+3n/an/an/an/an/an/a



Xiangtan University

Curated by ChEMBL


Assay Description
Inhibition of bovine lens aldose reductase using DL-glyceraldehyde as substrate assessed as NADPH oxidation measured for 10 mins by spectrophotometri...


Bioorg Med Chem 21: 4301-10 (2013)


Article DOI: 10.1016/j.bmc.2013.04.066
BindingDB Entry DOI: 10.7270/Q2BZ67GT
More data for this
Ligand-Target Pair
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM50336357
PNG
(3-((4-((2-(5-acetoxy-4-oxo-2-phenyl-4H-chromen-7-y...)
Show SMILES CC(=O)Oc1cc(OCC(=O)OCc2ccc(OCc3c(no[n+]3[O-])-c3ccccc3)cc2)cc2oc(cc(=O)c12)-c1ccccc1
Show InChI InChI=1S/C35H26N2O10/c1-22(38)45-31-16-27(17-32-34(31)29(39)18-30(46-32)24-8-4-2-5-9-24)43-21-33(40)44-19-23-12-14-26(15-13-23)42-20-28-35(36-47-37(28)41)25-10-6-3-7-11-25/h2-18H,19-21H2,1H3
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n/an/a 1.93E+3n/an/an/an/an/an/a



Central South University

Curated by ChEMBL


Assay Description
Inhibition of aldose reductase by spectrophotometric analysis


Bioorg Med Chem Lett 21: 1222-6 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.077
BindingDB Entry DOI: 10.7270/Q2W959GP
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50316864
PNG
(CHEMBL1099361 | [(2R,4S,5S)-5-(N-Boc-L-leucyl-L-ph...)
Show SMILES CC(C)CNC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C |r|
Show InChI InChI=1S/C34H58N4O6/c1-21(2)16-26(29(39)18-24(7)30(40)35-20-23(5)6)36-32(42)28(19-25-14-12-11-13-15-25)37-31(41)27(17-22(3)4)38-33(43)44-34(8,9)10/h11-15,21-24,26-29,39H,16-20H2,1-10H3,(H,35,40)(H,36,42)(H,37,41)(H,38,43)/t24-,26+,27+,28+,29+/m1/s1
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n/an/a 2.31E+3n/an/an/an/an/an/a



Peking University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 using fluorescent peptide substrate after 5 mins


Eur J Med Chem 45: 2089-94 (2010)


Article DOI: 10.1016/j.ejmech.2010.01.044
BindingDB Entry DOI: 10.7270/Q2CF9Q86
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50316861
PNG
(CHEMBL1099022 | N-((S)-1-((4S,5S,7R)-5-hydroxy-8-(...)
Show SMILES CC(C)CNC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(cc1)[N+]([O-])=O)NC(=O)c1ccc(cc1)[N+]([O-])=O |r|
Show InChI InChI=1S/C30H41N5O8/c1-18(2)14-25(27(36)15-20(5)28(37)31-17-19(3)4)32-30(39)26(16-21-6-10-23(11-7-21)34(40)41)33-29(38)22-8-12-24(13-9-22)35(42)43/h6-13,18-20,25-27,36H,14-17H2,1-5H3,(H,31,37)(H,32,39)(H,33,38)/t20-,25+,26+,27+/m1/s1
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n/an/a 2.64E+3n/an/an/an/an/an/a



Peking University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 using fluorescent peptide substrate after 5 mins


Eur J Med Chem 45: 2089-94 (2010)


Article DOI: 10.1016/j.ejmech.2010.01.044
BindingDB Entry DOI: 10.7270/Q2CF9Q86
More data for this
Ligand-Target Pair
Aldose reductase (ALR2)


(Bos taurus (Cattle))
BDBM50437453
PNG
(CHEMBL2409464)
Show SMILES CCCCCCOC(=O)COc1cc(O)c2c(c1)oc(cc2=O)-c1ccc2OCCOc2c1
Show InChI InChI=1S/C25H26O8/c1-2-3-4-5-8-31-24(28)15-32-17-12-18(26)25-19(27)14-21(33-23(25)13-17)16-6-7-20-22(11-16)30-10-9-29-20/h6-7,11-14,26H,2-5,8-10,15H2,1H3
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n/an/a 2.83E+3n/an/an/an/an/an/a



Xiangtan University

Curated by ChEMBL


Assay Description
Inhibition of bovine lens aldose reductase using DL-glyceraldehyde as substrate assessed as NADPH oxidation measured for 10 mins by spectrophotometri...


Bioorg Med Chem 21: 4301-10 (2013)


Article DOI: 10.1016/j.bmc.2013.04.066
BindingDB Entry DOI: 10.7270/Q2BZ67GT
More data for this
Ligand-Target Pair
Aldose reductase (AR)


(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 2.85E+3n/an/an/an/an/an/a



Central South University

Curated by ChEMBL


Assay Description
Inhibition of aldose reductase by spectrophotometric analysis


Bioorg Med Chem Lett 21: 1222-6 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.077
BindingDB Entry DOI: 10.7270/Q2W959GP
More data for this
Ligand-Target Pair
Aldose reductase (ALR2)


(Bos taurus (Cattle))
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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Central South University

Curated by ChEMBL


Assay Description
Inhibition of aldose reductase from calf lense by AR assay


Bioorg Med Chem 18: 3020-5 (2010)


Article DOI: 10.1016/j.bmc.2010.03.056
BindingDB Entry DOI: 10.7270/Q2W66KX5
More data for this
Ligand-Target Pair
Aldose reductase (ALR2)


(Bos taurus (Cattle))
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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Xiangtan University

Curated by ChEMBL


Assay Description
Inhibition of bovine lens aldose reductase using DL-glyceraldehyde as substrate assessed as NADPH oxidation measured for 10 mins by spectrophotometri...


Bioorg Med Chem 21: 4301-10 (2013)


Article DOI: 10.1016/j.bmc.2013.04.066
BindingDB Entry DOI: 10.7270/Q2BZ67GT
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50316860
PNG
((2R,4S,5S)-4-hydroxy-N-isobutyl-2,7-dimethyl-5-((S...)
Show SMILES CC(C)CNC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(cc1)[N+]([O-])=O)NC(=O)\C=C\c1ccc(cc1)C(F)(F)F |r|
Show InChI InChI=1S/C33H43F3N4O6/c1-20(2)16-27(29(41)17-22(5)31(43)37-19-21(3)4)39-32(44)28(18-24-8-13-26(14-9-24)40(45)46)38-30(42)15-10-23-6-11-25(12-7-23)33(34,35)36/h6-15,20-22,27-29,41H,16-19H2,1-5H3,(H,37,43)(H,38,42)(H,39,44)/b15-10+/t22-,27+,28+,29+/m1/s1
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n/an/a 3.79E+3n/an/an/an/an/an/a



Peking University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 using fluorescent peptide substrate after 5 mins


Eur J Med Chem 45: 2089-94 (2010)


Article DOI: 10.1016/j.ejmech.2010.01.044
BindingDB Entry DOI: 10.7270/Q2CF9Q86
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50316862
PNG
(CHEMBL1099023 | N-((S)-1-((4S,5S,7R)-5-hydroxy-8-(...)
Show SMILES COc1ccc(cc1OC)C(=O)N[C@@H](Cc1ccc(cc1)[N+]([O-])=O)C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)NCC(C)C |r|
Show InChI InChI=1S/C32H46N4O8/c1-19(2)14-25(27(37)15-21(5)30(38)33-18-20(3)4)34-32(40)26(16-22-8-11-24(12-9-22)36(41)42)35-31(39)23-10-13-28(43-6)29(17-23)44-7/h8-13,17,19-21,25-27,37H,14-16,18H2,1-7H3,(H,33,38)(H,34,40)(H,35,39)/t21-,25+,26+,27+/m1/s1
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n/an/a 3.81E+3n/an/an/an/an/an/a



Peking University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 using fluorescent peptide substrate after 5 mins


Eur J Med Chem 45: 2089-94 (2010)


Article DOI: 10.1016/j.ejmech.2010.01.044
BindingDB Entry DOI: 10.7270/Q2CF9Q86
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50316863
PNG
(2,4-dichloro-N-((S)-1-((4S,5S,7R)-5-hydroxy-8-(iso...)
Show SMILES CC(C)CNC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(cc1)[N+]([O-])=O)NC(=O)c1ccc(Cl)cc1Cl |r|
Show InChI InChI=1S/C30H40Cl2N4O6/c1-17(2)12-25(27(37)13-19(5)28(38)33-16-18(3)4)34-30(40)26(14-20-6-9-22(10-7-20)36(41)42)35-29(39)23-11-8-21(31)15-24(23)32/h6-11,15,17-19,25-27,37H,12-14,16H2,1-5H3,(H,33,38)(H,34,40)(H,35,39)/t19-,25+,26+,27+/m1/s1
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n/an/a 4.24E+3n/an/an/an/an/an/a



Peking University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 using fluorescent peptide substrate after 5 mins


Eur J Med Chem 45: 2089-94 (2010)


Article DOI: 10.1016/j.ejmech.2010.01.044
BindingDB Entry DOI: 10.7270/Q2CF9Q86
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50316867
PNG
(CHEMBL1086716 | N-((S)-1-((4S,5S,7R)-5-hydroxy-8-(...)
Show SMILES CC(C)CNC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccc2ccccc12 |r|
Show InChI InChI=1S/C34H45N3O4/c1-22(2)18-29(31(38)19-24(5)32(39)35-21-23(3)4)36-34(41)30(20-25-12-7-6-8-13-25)37-33(40)28-17-11-15-26-14-9-10-16-27(26)28/h6-17,22-24,29-31,38H,18-21H2,1-5H3,(H,35,39)(H,36,41)(H,37,40)/t24-,29+,30+,31+/m1/s1
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n/an/a 4.67E+3n/an/an/an/an/an/a



Peking University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 using fluorescent peptide substrate after 5 mins


Eur J Med Chem 45: 2089-94 (2010)


Article DOI: 10.1016/j.ejmech.2010.01.044
BindingDB Entry DOI: 10.7270/Q2CF9Q86
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50316865
PNG
(CHEMBL1087609 | N-((S)-1-((4S,5S,7R)-5-hydroxy-8-(...)
Show SMILES CC(C)CNC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1 |r|
Show InChI InChI=1S/C30H43N3O4/c1-20(2)16-25(27(34)17-22(5)28(35)31-19-21(3)4)32-30(37)26(18-23-12-8-6-9-13-23)33-29(36)24-14-10-7-11-15-24/h6-15,20-22,25-27,34H,16-19H2,1-5H3,(H,31,35)(H,32,37)(H,33,36)/t22-,25+,26+,27+/m1/s1
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n/an/a 6.93E+3n/an/an/an/an/an/a



Peking University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 using fluorescent peptide substrate after 5 mins


Eur J Med Chem 45: 2089-94 (2010)


Article DOI: 10.1016/j.ejmech.2010.01.044
BindingDB Entry DOI: 10.7270/Q2CF9Q86
More data for this
Ligand-Target Pair
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM7461
PNG
(5,7-dihydroxy-2-phenyl-4H-chromen-4-one | 5,7-dihy...)
Show SMILES Oc1cc(O)c2c(c1)oc(cc2=O)-c1ccccc1
Show InChI InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H
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n/an/a 7.78E+3n/an/an/an/an/an/a



Central South University

Curated by ChEMBL


Assay Description
Inhibition of aldose reductase by spectrophotometric analysis


Bioorg Med Chem Lett 21: 1222-6 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.077
BindingDB Entry DOI: 10.7270/Q2W959GP
More data for this
Ligand-Target Pair
Aldose reductase (ALR2)


(Bos taurus (Cattle))
BDBM7461
PNG
(5,7-dihydroxy-2-phenyl-4H-chromen-4-one | 5,7-dihy...)
Show SMILES Oc1cc(O)c2c(c1)oc(cc2=O)-c1ccccc1
Show InChI InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H
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n/an/a 7.79E+3n/an/an/an/an/an/a



Central South University

Curated by ChEMBL


Assay Description
Inhibition of aldose reductase from calf lense by AR assay


Bioorg Med Chem 18: 3020-5 (2010)


Article DOI: 10.1016/j.bmc.2010.03.056
BindingDB Entry DOI: 10.7270/Q2W66KX5
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50316858
PNG
(CHEMBL1088138 | N-((S)-1-((4S,5S,7R)-5-hydroxy-8-(...)
Show SMILES CC(C)CNC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc2OCOc2c1 |r|
Show InChI InChI=1S/C31H43N3O6/c1-19(2)13-24(26(35)14-21(5)29(36)32-17-20(3)4)33-31(38)25(15-22-9-7-6-8-10-22)34-30(37)23-11-12-27-28(16-23)40-18-39-27/h6-12,16,19-21,24-26,35H,13-15,17-18H2,1-5H3,(H,32,36)(H,33,38)(H,34,37)/t21-,24+,25+,26+/m1/s1
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n/an/a 8.07E+3n/an/an/an/an/an/a



Peking University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 using fluorescent peptide substrate after 5 mins


Eur J Med Chem 45: 2089-94 (2010)


Article DOI: 10.1016/j.ejmech.2010.01.044
BindingDB Entry DOI: 10.7270/Q2CF9Q86
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50316866
PNG
(CHEMBL1087736 | N-((S)-1-((4S,5S,7R)-5-hydroxy-8-(...)
Show SMILES CC(C)CNC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(cc1)[N+]([O-])=O |r|
Show InChI InChI=1S/C30H42N4O6/c1-19(2)15-25(27(35)16-21(5)28(36)31-18-20(3)4)32-30(38)26(17-22-9-7-6-8-10-22)33-29(37)23-11-13-24(14-12-23)34(39)40/h6-14,19-21,25-27,35H,15-18H2,1-5H3,(H,31,36)(H,32,38)(H,33,37)/t21-,25+,26+,27+/m1/s1
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n/an/a 1.57E+4n/an/an/an/an/an/a



Peking University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 using fluorescent peptide substrate after 5 mins


Eur J Med Chem 45: 2089-94 (2010)


Article DOI: 10.1016/j.ejmech.2010.01.044
BindingDB Entry DOI: 10.7270/Q2CF9Q86
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM50316859
PNG
(CHEMBL1098682 | [(2R,4S,5S)-5-[N-(4-trifluoromethy...)
Show SMILES CC(C)CNC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)\C=C\c1ccc(cc1)C(F)(F)F |r|
Show InChI InChI=1S/C33H44F3N3O4/c1-21(2)17-27(29(40)18-23(5)31(42)37-20-22(3)4)39-32(43)28(19-25-9-7-6-8-10-25)38-30(41)16-13-24-11-14-26(15-12-24)33(34,35)36/h6-16,21-23,27-29,40H,17-20H2,1-5H3,(H,37,42)(H,38,41)(H,39,43)/b16-13+/t23-,27+,28+,29+/m1/s1
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n/an/a 1.95E+4n/an/an/an/an/an/a



Peking University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE1 using fluorescent peptide substrate after 5 mins


Eur J Med Chem 45: 2089-94 (2010)


Article DOI: 10.1016/j.ejmech.2010.01.044
BindingDB Entry DOI: 10.7270/Q2CF9Q86
More data for this
Ligand-Target Pair
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