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Compile Data Set for Download or QSAR

Found 15 hits of Enz. Inhib. data with enzyme = 'Aldose reductase (AR)' and Substrate = 'BDBM16418'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM16417
PNG
((1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)acetic aci...)
Show SMILES OC(=O)CN1C(=O)c2ccccc2C1=O
Show InChI InChI=1S/C10H7NO4/c12-8(13)5-11-9(14)6-3-1-2-4-7(6)10(11)15/h1-4H,5H2,(H,12,13)
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1.50E+3 -7.94n/an/an/an/an/a7.025



Medical College of Wiscosin



Assay Description
The production of NADPH from NADP+ and benzyl alcohol and xylitol was monitored by an increase in NADPH fluorescence (ex: 340 nm; em: 460 nm) using a...


Bioorg Chem 34: 424-44 (2006)


Article DOI: 10.1016/j.bioorg.2006.09.004
BindingDB Entry DOI: 10.7270/Q2SN076W
More data for this
Ligand-Target Pair
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM16439
PNG
(3-{[1-(carboxymethyl)-2,5-dioxopyrrolidin-3-yl]sul...)
Show SMILES CC(=O)NC(CSC1CC(=O)N(CC(O)=O)C1=O)C(O)=O
Show InChI InChI=1S/C11H14N2O7S/c1-5(14)12-6(11(19)20)4-21-7-2-8(15)13(10(7)18)3-9(16)17/h6-7H,2-4H2,1H3,(H,12,14)(H,16,17)(H,19,20)
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2.30E+3n/an/an/an/an/an/an/an/a



Medical College of Wiscosin



Assay Description
The production of NADPH from NADP+ and benzyl alcohol and xylitol was monitored by an increase in NADPH fluorescence (ex: 340 nm; em: 460 nm) using a...


Bioorg Chem 34: 424-44 (2006)


Article DOI: 10.1016/j.bioorg.2006.09.004
BindingDB Entry DOI: 10.7270/Q2SN076W
More data for this
Ligand-Target Pair
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM16428
PNG
(2,6-Difluorophenylacetic acid | 2-(2,6-difluorophe...)
Show SMILES OC(=O)Cc1c(F)cccc1F
Show InChI InChI=1S/C8H6F2O2/c9-6-2-1-3-7(10)5(6)4-8(11)12/h1-3H,4H2,(H,11,12)
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2.50E+3 -7.64n/an/an/an/an/a7.025



Medical College of Wiscosin



Assay Description
The production of NADPH from NADP+ and benzyl alcohol and xylitol was monitored by an increase in NADPH fluorescence (ex: 340 nm; em: 460 nm) using a...


Bioorg Chem 34: 424-44 (2006)


Article DOI: 10.1016/j.bioorg.2006.09.004
BindingDB Entry DOI: 10.7270/Q2SN076W
More data for this
Ligand-Target Pair
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM16426
PNG
(2-(2-hydroxyphenyl)acetic acid | 2-Hydroxyphenylac...)
Show SMILES OC(=O)Cc1ccccc1O
Show InChI InChI=1S/C8H8O3/c9-7-4-2-1-3-6(7)5-8(10)11/h1-4,9H,5H2,(H,10,11)
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3.50E+3 -7.44n/an/an/an/an/a7.025



Medical College of Wiscosin



Assay Description
The production of NADPH from NADP+ and benzyl alcohol and xylitol was monitored by an increase in NADPH fluorescence (ex: 340 nm; em: 460 nm) using a...


Bioorg Chem 34: 424-44 (2006)


Article DOI: 10.1016/j.bioorg.2006.09.004
BindingDB Entry DOI: 10.7270/Q2SN076W
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM16441
PNG
((2S)-2-amino-4-{[(1R)-2-{[1-(carboxymethyl)-2,5-di...)
Show SMILES N[C@@H](CCC(=O)N[C@@H](CSC1CC(=O)N(CC(O)=O)C1=O)C(=O)NCC(O)=O)C(O)=O
Show InChI InChI=1S/C16H22N4O10S/c17-7(16(29)30)1-2-10(21)19-8(14(27)18-4-12(23)24)6-31-9-3-11(22)20(15(9)28)5-13(25)26/h7-9H,1-6,17H2,(H,18,27)(H,19,21)(H,23,24)(H,25,26)(H,29,30)/t7-,8-,9?/m0/s1
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3.80E+3n/an/an/an/an/an/an/an/a



Medical College of Wiscosin



Assay Description
The production of NADPH from NADP+ and benzyl alcohol and xylitol was monitored by an increase in NADPH fluorescence (ex: 340 nm; em: 460 nm) using a...


Bioorg Chem 34: 424-44 (2006)


Article DOI: 10.1016/j.bioorg.2006.09.004
BindingDB Entry DOI: 10.7270/Q2SN076W
More data for this
Ligand-Target Pair
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM16429
PNG
(2,6-Dichlorophenylacetic acid | 2-(2,6-dichlorophe...)
Show SMILES OC(=O)Cc1c(Cl)cccc1Cl
Show InChI InChI=1S/C8H6Cl2O2/c9-6-2-1-3-7(10)5(6)4-8(11)12/h1-3H,4H2,(H,11,12)
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4.40E+3 -7.30n/an/an/an/an/a7.025



Medical College of Wiscosin



Assay Description
The production of NADPH from NADP+ and benzyl alcohol and xylitol was monitored by an increase in NADPH fluorescence (ex: 340 nm; em: 460 nm) using a...


Bioorg Chem 34: 424-44 (2006)


Article DOI: 10.1016/j.bioorg.2006.09.004
BindingDB Entry DOI: 10.7270/Q2SN076W
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM16440
PNG
(2-{3-[(2-amino-3-methoxy-3-oxopropyl)sulfanyl]-2,5...)
Show SMILES COC(=O)C(N)CSC1CC(=O)N(CC(O)=O)C1=O
Show InChI InChI=1S/C10H14N2O6S/c1-18-10(17)5(11)4-19-6-2-7(13)12(9(6)16)3-8(14)15/h5-6H,2-4,11H2,1H3,(H,14,15)
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6.50E+3n/an/an/an/an/an/an/an/a



Medical College of Wiscosin



Assay Description
The production of NADPH from NADP+ and benzyl alcohol and xylitol was monitored by an increase in NADPH fluorescence (ex: 340 nm; em: 460 nm) using a...


Bioorg Chem 34: 424-44 (2006)


Article DOI: 10.1016/j.bioorg.2006.09.004
BindingDB Entry DOI: 10.7270/Q2SN076W
More data for this
Ligand-Target Pair
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM16437
PNG
(2-{3-[(2-hydroxyethyl)sulfanyl]-2,5-dioxopyrrolidi...)
Show SMILES OCCSC1CC(=O)N(CC(O)=O)C1=O
Show InChI InChI=1S/C8H11NO5S/c10-1-2-15-5-3-6(11)9(8(5)14)4-7(12)13/h5,10H,1-4H2,(H,12,13)
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8.10E+3n/an/an/an/an/an/an/an/a



Medical College of Wiscosin



Assay Description
The production of NADPH from NADP+ and benzyl alcohol and xylitol was monitored by an increase in NADPH fluorescence (ex: 340 nm; em: 460 nm) using a...


Bioorg Chem 34: 424-44 (2006)


Article DOI: 10.1016/j.bioorg.2006.09.004
BindingDB Entry DOI: 10.7270/Q2SN076W
More data for this
Ligand-Target Pair
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM16422
PNG
(2-(2-fluorophenyl)acetic acid | 2-Fluorophenylacet...)
Show SMILES OC(=O)Cc1ccccc1F
Show InChI InChI=1S/C8H7FO2/c9-7-4-2-1-3-6(7)5-8(10)11/h1-4H,5H2,(H,10,11)
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1.30E+4 -6.66n/an/an/an/an/a7.025



Medical College of Wiscosin



Assay Description
The production of NADPH from NADP+ and benzyl alcohol and xylitol was monitored by an increase in NADPH fluorescence (ex: 340 nm; em: 460 nm) using a...


Bioorg Chem 34: 424-44 (2006)


Article DOI: 10.1016/j.bioorg.2006.09.004
BindingDB Entry DOI: 10.7270/Q2SN076W
More data for this
Ligand-Target Pair
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM16438
PNG
(2-amino-3-{[1-(carboxymethyl)-2,5-dioxopyrrolidin-...)
Show SMILES NC(CSC1CC(=O)N(CC(O)=O)C1=O)C(O)=O
Show InChI InChI=1S/C9H12N2O6S/c10-4(9(16)17)3-18-5-1-6(12)11(8(5)15)2-7(13)14/h4-5H,1-3,10H2,(H,13,14)(H,16,17)
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1.40E+4n/an/an/an/an/an/an/an/a



Medical College of Wiscosin



Assay Description
The production of NADPH from NADP+ and benzyl alcohol and xylitol was monitored by an increase in NADPH fluorescence (ex: 340 nm; em: 460 nm) using a...


Bioorg Chem 34: 424-44 (2006)


Article DOI: 10.1016/j.bioorg.2006.09.004
BindingDB Entry DOI: 10.7270/Q2SN076W
More data for this
Ligand-Target Pair
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM16427
PNG
((p-Chlorophenyl)acetic acid | 2-(4-chlorophenyl)ac...)
Show SMILES OC(=O)Cc1ccc(Cl)cc1
Show InChI InChI=1S/C8H7ClO2/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5H2,(H,10,11)
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KEGG
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3.42E+4 -6.09n/an/an/an/an/a7.025



Medical College of Wiscosin



Assay Description
The production of NADPH from NADP+ and benzyl alcohol and xylitol was monitored by an increase in NADPH fluorescence (ex: 340 nm; em: 460 nm) using a...


Bioorg Chem 34: 424-44 (2006)


Article DOI: 10.1016/j.bioorg.2006.09.004
BindingDB Entry DOI: 10.7270/Q2SN076W
More data for this
Ligand-Target Pair
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM16424
PNG
(2-(2-chlorophenyl)acetic acid | 2-Chlorophenylacet...)
Show SMILES OC(=O)Cc1ccccc1Cl
Show InChI InChI=1S/C8H7ClO2/c9-7-4-2-1-3-6(7)5-8(10)11/h1-4H,5H2,(H,10,11)
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3.80E+4 -6.03n/an/an/an/an/a7.025



Medical College of Wiscosin



Assay Description
The production of NADPH from NADP+ and benzyl alcohol and xylitol was monitored by an increase in NADPH fluorescence (ex: 340 nm; em: 460 nm) using a...


Bioorg Chem 34: 424-44 (2006)


Article DOI: 10.1016/j.bioorg.2006.09.004
BindingDB Entry DOI: 10.7270/Q2SN076W
More data for this
Ligand-Target Pair
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM16425
PNG
(2-(2-bromophenyl)acetic acid | 2-Bromophenylacetic...)
Show SMILES OC(=O)Cc1ccccc1Br
Show InChI InChI=1S/C8H7BrO2/c9-7-4-2-1-3-6(7)5-8(10)11/h1-4H,5H2,(H,10,11)
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3.80E+4 -6.03n/an/an/an/an/a7.025



Medical College of Wiscosin



Assay Description
The production of NADPH from NADP+ and benzyl alcohol and xylitol was monitored by an increase in NADPH fluorescence (ex: 340 nm; em: 460 nm) using a...


Bioorg Chem 34: 424-44 (2006)


Article DOI: 10.1016/j.bioorg.2006.09.004
BindingDB Entry DOI: 10.7270/Q2SN076W
More data for this
Ligand-Target Pair
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM16423
PNG
(2-(2-methylphenyl)acetic acid | 2-Methylphenylacet...)
Show SMILES Cc1ccccc1CC(O)=O
Show InChI InChI=1S/C9H10O2/c1-7-4-2-3-5-8(7)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)
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8.00E+4 -5.59n/an/an/an/an/a7.025



Medical College of Wiscosin



Assay Description
The production of NADPH from NADP+ and benzyl alcohol and xylitol was monitored by an increase in NADPH fluorescence (ex: 340 nm; em: 460 nm) using a...


Bioorg Chem 34: 424-44 (2006)


Article DOI: 10.1016/j.bioorg.2006.09.004
BindingDB Entry DOI: 10.7270/Q2SN076W
More data for this
Ligand-Target Pair
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM16419
PNG
(2-phenylacetic acid | Benzeneacetic acid | CHEMBL1...)
Show SMILES OC(=O)Cc1ccccc1
Show InChI InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)
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Article
PubMed
9.60E+4 -5.48n/an/an/an/an/a7.025



Medical College of Wiscosin



Assay Description
The production of NADPH from NADP+ and benzyl alcohol and xylitol was monitored by an increase in NADPH fluorescence (ex: 340 nm; em: 460 nm) using a...


Bioorg Chem 34: 424-44 (2006)


Article DOI: 10.1016/j.bioorg.2006.09.004
BindingDB Entry DOI: 10.7270/Q2SN076W
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)