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Compile Data Set for Download or QSAR

Found 19 hits Enz. Inhib. hit(s) with all data for assayid = 1 entry = 50034462   
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 (AR)


(Homo sapiens (Human))
BDBM4078
PNG
(6,7,13,14-tetrahydroxy-2,9-dioxatetracyclo[6.6.2.0...)
Show SMILES Oc1cc2c3c(oc(=O)c4cc(O)c(O)c(oc2=O)c34)c1O
Show InChI InChI=1S/C14H6O8/c15-5-1-3-7-8-4(14(20)22-11(7)9(5)17)2-6(16)10(18)12(8)21-13(3)19/h1-2,15-18H
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n/an/a 200n/an/an/an/an/an/a



King's College London

Curated by ChEMBL


Assay Description
Inhibition of human recombinant aldose reductase using D-glyceraldehyde as substrate preincubated for 10 mins before substrate addition measured for ...


Bioorg Med Chem 20: 1251-8 (2012)


Article DOI: 10.1016/j.bmc.2011.12.033
BindingDB Entry DOI: 10.7270/Q2639Q5V
More data for this
Ligand-Target Pair
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM50042944
PNG
((E)-1-(2,4-Dihydroxy-phenyl)-3-(4-hydroxy-phenyl)-...)
Show SMILES Oc1ccc(\C=C\C(=O)c2ccc(O)cc2O)cc1
Show InChI InChI=1S/C15H12O4/c16-11-4-1-10(2-5-11)3-8-14(18)13-7-6-12(17)9-15(13)19/h1-9,16-17,19H/b8-3+
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n/an/a 320n/an/an/an/an/an/a



King's College London

Curated by ChEMBL


Assay Description
Inhibition of human recombinant aldose reductase using D-glyceraldehyde as substrate preincubated for 10 mins before substrate addition measured for ...


Bioorg Med Chem 20: 1251-8 (2012)


Article DOI: 10.1016/j.bmc.2011.12.033
BindingDB Entry DOI: 10.7270/Q2639Q5V
More data for this
Ligand-Target Pair
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM50362888
PNG
(CHEMBL1940910)
Show SMILES OC[C@H]1O[C@@H](Oc2ccc(C(=O)\C=C\c3ccc(O)cc3)c(O)c2)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@@H]1O |r|
Show InChI InChI=1S/C26H30O13/c27-10-19-20(32)21(33)22(39-25-23(34)26(35,11-28)12-36-25)24(38-19)37-15-6-7-16(18(31)9-15)17(30)8-3-13-1-4-14(29)5-2-13/h1-9,19-25,27-29,31-35H,10-12H2/b8-3+/t19-,20-,21+,22-,23+,24-,25+,26-/m1/s1
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n/an/a 560n/an/an/an/an/an/a



King's College London

Curated by ChEMBL


Assay Description
Inhibition of human recombinant aldose reductase using D-glyceraldehyde as substrate preincubated for 10 mins before substrate addition measured for ...


Bioorg Med Chem 20: 1251-8 (2012)


Article DOI: 10.1016/j.bmc.2011.12.033
BindingDB Entry DOI: 10.7270/Q2639Q5V
More data for this
Ligand-Target Pair
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM50362885
PNG
(ISOLIQUIRITIN)
Show SMILES OC[C@H]1O[C@@H](Oc2ccc(\C=C\C(=O)c3ccc(O)cc3O)cc2)[C@H](O)[C@@H](O)[C@@H]1O |r|
Show InChI InChI=1S/C21H22O9/c22-10-17-18(26)19(27)20(28)21(30-17)29-13-5-1-11(2-6-13)3-8-15(24)14-7-4-12(23)9-16(14)25/h1-9,17-23,25-28H,10H2/b8-3+/t17-,18-,19+,20-,21-/m1/s1
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n/an/a 720n/an/an/an/an/an/a



King's College London

Curated by ChEMBL


Assay Description
Inhibition of human recombinant aldose reductase using D-glyceraldehyde as substrate preincubated for 10 mins before substrate addition measured for ...


Bioorg Med Chem 20: 1251-8 (2012)


Article DOI: 10.1016/j.bmc.2011.12.033
BindingDB Entry DOI: 10.7270/Q2639Q5V
More data for this
Ligand-Target Pair
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM50327036
PNG
((1R,3S,4S,5S)-3-[(E)-3-(3,4-Dihydroxy-phenyl)-acry...)
Show SMILES O[C@@H]1C[C@](O)(C[C@@H](OC(=O)\C=C\c2ccc(O)c(O)c2)[C@@H]1O)C(O)=O |r|
Show InChI InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1
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n/an/a 1.80E+3n/an/an/an/an/an/a



King's College London

Curated by ChEMBL


Assay Description
Inhibition of human recombinant aldose reductase using D-glyceraldehyde as substrate preincubated for 10 mins before substrate addition measured for ...


Bioorg Med Chem 20: 1251-8 (2012)


Article DOI: 10.1016/j.bmc.2011.12.033
BindingDB Entry DOI: 10.7270/Q2639Q5V
More data for this
Ligand-Target Pair
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM84978
PNG
(Quercitrin | cid_5280459)
Show SMILES C[C@@H]1O[C@@H](Oc2c(O)c3c(cc(O)cc3=O)oc2-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/h2-7,15,17-18,21-24,26-29H,1H3/t7-,15-,17+,18+,21-/m0/s1
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n/an/a 2.00E+3n/an/an/an/an/an/a



King's College London

Curated by ChEMBL


Assay Description
Inhibition of human recombinant aldose reductase using D-glyceraldehyde as substrate preincubated for 10 mins before substrate addition measured for ...


Bioorg Med Chem 20: 1251-8 (2012)


Article DOI: 10.1016/j.bmc.2011.12.033
BindingDB Entry DOI: 10.7270/Q2639Q5V
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 2.20E+3n/an/an/an/an/an/a



King's College London

Curated by ChEMBL


Assay Description
Inhibition of human recombinant aldose reductase using D-glyceraldehyde as substrate preincubated for 10 mins before substrate addition measured for ...


Bioorg Med Chem 20: 1251-8 (2012)


Article DOI: 10.1016/j.bmc.2011.12.033
BindingDB Entry DOI: 10.7270/Q2639Q5V
More data for this
Ligand-Target Pair
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM23410
PNG
(2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-methoxy-4H...)
Show SMILES COc1cc(O)c2c(c1)oc(-c1ccc(O)c(O)c1)c(O)c2=O
Show InChI InChI=1S/C16H12O7/c1-22-8-5-11(19)13-12(6-8)23-16(15(21)14(13)20)7-2-3-9(17)10(18)4-7/h2-6,17-19,21H,1H3
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n/an/a 2.70E+3n/an/an/an/an/an/a



King's College London

Curated by ChEMBL


Assay Description
Inhibition of human recombinant aldose reductase using D-glyceraldehyde as substrate preincubated for 10 mins before substrate addition measured for ...


Bioorg Med Chem 20: 1251-8 (2012)


Article DOI: 10.1016/j.bmc.2011.12.033
BindingDB Entry DOI: 10.7270/Q2639Q5V
More data for this
Ligand-Target Pair
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM50241367
PNG
(2-(3,4-Dihydroxy-phenyl)-5,7-dihydroxy-3-((2S,4R,5...)
Show SMILES OC[C@H]1O[C@@H](Oc2c(O)c3c(cc(O)cc3=O)oc2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-25,27-30H,6H2/t13-,15+,17+,18-,21+/m1/s1
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n/an/a 3.00E+3n/an/an/an/an/an/a



King's College London

Curated by ChEMBL


Assay Description
Inhibition of human recombinant aldose reductase using D-glyceraldehyde as substrate preincubated for 10 mins before substrate addition measured for ...


Bioorg Med Chem 20: 1251-8 (2012)


Article DOI: 10.1016/j.bmc.2011.12.033
BindingDB Entry DOI: 10.7270/Q2639Q5V
More data for this
Ligand-Target Pair
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM50241354
PNG
(2-(3,4-Dihydroxy-phenyl)-5,7-dihydroxy-3-(3,4,5-tr...)
Show SMILES OC[C@H]1O[C@@H](Oc2c(O)c3c(cc(O)cc3=O)oc2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O |r|
Show InChI InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-25,27-30H,6H2/t13-,15-,17+,18-,21+/m1/s1
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n/an/a 4.50E+3n/an/an/an/an/an/a



King's College London

Curated by ChEMBL


Assay Description
Inhibition of human recombinant aldose reductase using D-glyceraldehyde as substrate preincubated for 10 mins before substrate addition measured for ...


Bioorg Med Chem 20: 1251-8 (2012)


Article DOI: 10.1016/j.bmc.2011.12.033
BindingDB Entry DOI: 10.7270/Q2639Q5V
More data for this
Ligand-Target Pair
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM83922
PNG
(1,6,6-trimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]be...)
Show SMILES Cc1coc-2c1C(=O)C(=O)c1c3CCCC(C)(C)c3ccc-21
Show InChI InChI=1S/C19H18O3/c1-10-9-22-18-12-6-7-13-11(5-4-8-19(13,2)3)15(12)17(21)16(20)14(10)18/h6-7,9H,4-5,8H2,1-3H3
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n/an/a 8.69E+3n/an/an/an/an/an/a



King's College London

Curated by ChEMBL


Assay Description
Inhibition of human recombinant aldose reductase using D-glyceraldehyde as substrate preincubated for 10 mins before substrate addition measured for ...


Bioorg Med Chem 20: 1251-8 (2012)


Article DOI: 10.1016/j.bmc.2011.12.033
BindingDB Entry DOI: 10.7270/Q2639Q5V
More data for this
Ligand-Target Pair
Aldose reductase (AR)


(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 1.00E+4n/an/an/an/an/an/a



King's College London

Curated by ChEMBL


Assay Description
Inhibition of human recombinant aldose reductase using D-glyceraldehyde as substrate preincubated for 10 mins before substrate addition measured for ...


Bioorg Med Chem 20: 1251-8 (2012)


Article DOI: 10.1016/j.bmc.2011.12.033
BindingDB Entry DOI: 10.7270/Q2639Q5V
More data for this
Ligand-Target Pair
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM50362887
PNG
(AVICULARIN)
Show SMILES OC[C@@H]1O[C@@H](Oc2c(O)c3c(cc(O)cc3=O)oc2-c2ccc(O)c(O)c2)[C@H](O)[C@H]1O |r|
Show InChI InChI=1S/C20H18O11/c21-6-13-15(26)17(28)20(30-13)31-19-16(27)14-11(25)4-8(22)5-12(14)29-18(19)7-1-2-9(23)10(24)3-7/h1-5,13,15,17,20-24,26-28H,6H2/t13-,15-,17+,20-/m0/s1
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n/an/a 1.91E+4n/an/an/an/an/an/a



King's College London

Curated by ChEMBL


Assay Description
Inhibition of human recombinant aldose reductase using D-glyceraldehyde as substrate preincubated for 10 mins before substrate addition measured for ...


Bioorg Med Chem 20: 1251-8 (2012)


Article DOI: 10.1016/j.bmc.2011.12.033
BindingDB Entry DOI: 10.7270/Q2639Q5V
More data for this
Ligand-Target Pair
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM19459
PNG
(5,7-dihydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one...)
Show SMILES Oc1ccc(cc1)-c1coc2cc(O)cc(O)c2c1=O
Show InChI InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H
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n/an/a 2.00E+4n/an/an/an/an/an/a



King's College London

Curated by ChEMBL


Assay Description
Inhibition of human recombinant aldose reductase using D-glyceraldehyde as substrate preincubated for 10 mins before substrate addition measured for ...


Bioorg Med Chem 20: 1251-8 (2012)


Article DOI: 10.1016/j.bmc.2011.12.033
BindingDB Entry DOI: 10.7270/Q2639Q5V
More data for this
Ligand-Target Pair
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM23419
PNG
((2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro...)
Show SMILES Oc1ccc(cc1)[C@@H]1CC(=O)c2c(O)cc(O)cc2O1 |r|
Show InChI InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1
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n/an/a 2.89E+4n/an/an/an/an/an/a



King's College London

Curated by ChEMBL


Assay Description
Inhibition of human recombinant aldose reductase using D-glyceraldehyde as substrate preincubated for 10 mins before substrate addition measured for ...


Bioorg Med Chem 20: 1251-8 (2012)


Article DOI: 10.1016/j.bmc.2011.12.033
BindingDB Entry DOI: 10.7270/Q2639Q5V
More data for this
Ligand-Target Pair
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM50241243
PNG
(3,4',5,7-Tetrahydroxyflavone-3-glucoside | 3-(beta...)
Show SMILES OC[C@H]1O[C@@H](Oc2c(O)c3c(cc(O)cc3=O)oc2-c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O |r|
Show InChI InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-24,26-29H,7H2/t13-,15-,17+,18-,21+/m1/s1
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n/an/a 6.05E+4n/an/an/an/an/an/a



King's College London

Curated by ChEMBL


Assay Description
Inhibition of human recombinant aldose reductase using D-glyceraldehyde as substrate preincubated for 10 mins before substrate addition measured for ...


Bioorg Med Chem 20: 1251-8 (2012)


Article DOI: 10.1016/j.bmc.2011.12.033
BindingDB Entry DOI: 10.7270/Q2639Q5V
More data for this
Ligand-Target Pair
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM50362884
PNG
(CHEMBL402947 | Spiraeoside (5))
Show SMILES OC[C@H]1O[C@@H](Oc2ccc(cc2O)-c2oc3cc(O)cc(O)c3c(=O)c2O)[C@H](O)[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C21H20O12/c22-6-13-15(26)17(28)19(30)21(33-13)32-11-2-1-7(3-9(11)24)20-18(29)16(27)14-10(25)4-8(23)5-12(14)31-20/h1-5,13,15,17,19,21-26,28-30H,6H2/t13-,15-,17+,19-,21-/m1/s1
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n/an/a 9.53E+4n/an/an/an/an/an/a



King's College London

Curated by ChEMBL


Assay Description
Inhibition of human recombinant aldose reductase using D-glyceraldehyde as substrate preincubated for 10 mins before substrate addition measured for ...


Bioorg Med Chem 20: 1251-8 (2012)


Article DOI: 10.1016/j.bmc.2011.12.033
BindingDB Entry DOI: 10.7270/Q2639Q5V
More data for this
Ligand-Target Pair
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM50303499
PNG
(7-(methyloxy)-2H-chromen-2-one | 7-Methoxycoumarin...)
Show SMILES COc1ccc2ccc(=O)oc2c1
Show InChI InChI=1S/C10H8O3/c1-12-8-4-2-7-3-5-10(11)13-9(7)6-8/h2-6H,1H3
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n/an/a 1.31E+5n/an/an/an/an/an/a



King's College London

Curated by ChEMBL


Assay Description
Inhibition of human recombinant aldose reductase using D-glyceraldehyde as substrate preincubated for 10 mins before substrate addition measured for ...


Bioorg Med Chem 20: 1251-8 (2012)


Article DOI: 10.1016/j.bmc.2011.12.033
BindingDB Entry DOI: 10.7270/Q2639Q5V
More data for this
Ligand-Target Pair
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM50362886
PNG
(VITEXIN)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c(O)cc(O)c2c1oc(cc2=O)-c1ccc(O)cc1 |r|
Show InChI InChI=1S/C21H20O10/c22-7-14-17(27)18(28)19(29)21(31-14)16-11(25)5-10(24)15-12(26)6-13(30-20(15)16)8-1-3-9(23)4-2-8/h1-6,14,17-19,21-25,27-29H,7H2/t14-,17-,18+,19-,21+/m1/s1
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PubMed
n/an/a 5.67E+5n/an/an/an/an/an/a



King's College London

Curated by ChEMBL


Assay Description
Inhibition of human recombinant aldose reductase using D-glyceraldehyde as substrate preincubated for 10 mins before substrate addition measured for ...


Bioorg Med Chem 20: 1251-8 (2012)


Article DOI: 10.1016/j.bmc.2011.12.033
BindingDB Entry DOI: 10.7270/Q2639Q5V
More data for this
Ligand-Target Pair