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PubMed code 18267362

Compile data set for download or QSAR
Found 9 hits of Enzyme Inhibition Constant Data   
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
Aldo-keto reductase family 1 member B1


(Rattus norvegicus)
BDBM16312
PNG
((4S)-6-fluoro-2,3-dihydrospiro[1-benzopyran-4,4'-i...)
Show SMILES Fc1ccc2OCC[C@]3(NC(=O)NC3=O)c2c1 |r|
Show InChI InChI=1S/C11H9FN2O3/c12-6-1-2-8-7(5-6)11(3-4-17-8)9(15)13-10(16)14-11/h1-2,5H,3-4H2,(H2,13,14,15,16)/t11-/m0/s1
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Article
PubMed
n/an/a 249n/an/an/an/an/an/a



Aristotle University of Thessaloniki

Curated by ChEMBL


Assay Description
Inhibition of aldose reductase in rat lenses


Bioorg Med Chem 16: 3926-32 (2008)


Article DOI: 10.1016/j.bmc.2008.01.042
BindingDB Entry DOI: 10.7270/Q2JQ10SH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldo-keto reductase family 1 member B1


(Rattus norvegicus)
BDBM50251025
PNG
(4-Amino-N-(3,5-difluoro-4-hydroxyphenyl)benzenesul...)
Show SMILES Nc1ccc(cc1)S(=O)(=O)Nc1cc(F)c(O)c(F)c1
Show InChI InChI=1S/C12H10F2N2O3S/c13-10-5-8(6-11(14)12(10)17)16-20(18,19)9-3-1-7(15)2-4-9/h1-6,16-17H,15H2
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n/an/a 1.41E+4n/an/an/an/an/an/a



Aristotle University of Thessaloniki

Curated by ChEMBL


Assay Description
Inhibition of aldose reductase in rat lenses


Bioorg Med Chem 16: 3926-32 (2008)


Article DOI: 10.1016/j.bmc.2008.01.042
BindingDB Entry DOI: 10.7270/Q2JQ10SH
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member B1


(Rattus norvegicus)
BDBM50251030
PNG
(CHEMBL458588 | N-(3,5-Difluoro-4-hydroxyphenyl)-4-...)
Show SMILES COc1ccc(cc1)S(=O)(=O)Nc1cc(F)c(O)c(F)c1
Show InChI InChI=1S/C13H11F2NO4S/c1-20-9-2-4-10(5-3-9)21(18,19)16-8-6-11(14)13(17)12(15)7-8/h2-7,16-17H,1H3
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n/an/a 1.55E+4n/an/an/an/an/an/a



Aristotle University of Thessaloniki

Curated by ChEMBL


Assay Description
Inhibition of aldose reductase in rat lenses


Bioorg Med Chem 16: 3926-32 (2008)


Article DOI: 10.1016/j.bmc.2008.01.042
BindingDB Entry DOI: 10.7270/Q2JQ10SH
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member B1


(Rattus norvegicus)
BDBM50016581
PNG
((4-Amino-benzenesulfonylamino)-acetic acid | 2-(4-...)
Show SMILES Nc1ccc(cc1)S(=O)(=O)NCC(O)=O
Show InChI InChI=1S/C8H10N2O4S/c9-6-1-3-7(4-2-6)15(13,14)10-5-8(11)12/h1-4,10H,5,9H2,(H,11,12)
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n/an/a 1.60E+4n/an/an/an/an/an/a



Aristotle University of Thessaloniki

Curated by ChEMBL


Assay Description
Inhibition of aldose reductase in rat lenses


Bioorg Med Chem 16: 3926-32 (2008)


Article DOI: 10.1016/j.bmc.2008.01.042
BindingDB Entry DOI: 10.7270/Q2JQ10SH
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member B1


(Rattus norvegicus)
BDBM50016575
PNG
((4-Methoxy-benzenesulfonylamino)-acetic acid | 2-(...)
Show SMILES COc1ccc(cc1)S(=O)(=O)NCC(O)=O
Show InChI InChI=1S/C9H11NO5S/c1-15-7-2-4-8(5-3-7)16(13,14)10-6-9(11)12/h2-5,10H,6H2,1H3,(H,11,12)
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n/an/a 3.10E+4n/an/an/an/an/an/a



Aristotle University of Thessaloniki

Curated by ChEMBL


Assay Description
Inhibition of aldose reductase in rat lenses


Bioorg Med Chem 16: 3926-32 (2008)


Article DOI: 10.1016/j.bmc.2008.01.042
BindingDB Entry DOI: 10.7270/Q2JQ10SH
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member B1


(Rattus norvegicus)
BDBM50251023
PNG
(CHEMBL458568 | N-(3,5-Difluoro-4-hydroxyphenyl)ben...)
Show SMILES Oc1c(F)cc(NS(=O)(=O)c2ccccc2)cc1F
Show InChI InChI=1S/C12H9F2NO3S/c13-10-6-8(7-11(14)12(10)16)15-19(17,18)9-4-2-1-3-5-9/h1-7,15-16H
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n/an/a 3.29E+4n/an/an/an/an/an/a



Aristotle University of Thessaloniki

Curated by ChEMBL


Assay Description
Inhibition of aldose reductase in rat lenses


Bioorg Med Chem 16: 3926-32 (2008)


Article DOI: 10.1016/j.bmc.2008.01.042
BindingDB Entry DOI: 10.7270/Q2JQ10SH
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member B1


(Rattus norvegicus)
BDBM50251024
PNG
(CHEMBL457486 | N-(3,5-Difluoro-4-hydroxyphenyl)-4-...)
Show SMILES Oc1c(F)cc(NS(=O)(=O)c2ccc(cc2)[N+]([O-])=O)cc1F
Show InChI InChI=1S/C12H8F2N2O5S/c13-10-5-7(6-11(14)12(10)17)15-22(20,21)9-3-1-8(2-4-9)16(18)19/h1-6,15,17H
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n/an/a 4.44E+4n/an/an/an/an/an/a



Aristotle University of Thessaloniki

Curated by ChEMBL


Assay Description
Inhibition of aldose reductase in rat lenses


Bioorg Med Chem 16: 3926-32 (2008)


Article DOI: 10.1016/j.bmc.2008.01.042
BindingDB Entry DOI: 10.7270/Q2JQ10SH
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member B1


(Rattus norvegicus)
BDBM50016574
PNG
((4-Nitro-benzenesulfonylamino)-acetic acid | 2-(4-...)
Show SMILES OC(=O)CNS(=O)(=O)c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C8H8N2O6S/c11-8(12)5-9-17(15,16)7-3-1-6(2-4-7)10(13)14/h1-4,9H,5H2,(H,11,12)
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n/an/a 7.90E+4n/an/an/an/an/an/a



Aristotle University of Thessaloniki

Curated by ChEMBL


Assay Description
Inhibition of aldose reductase in rat lenses


Bioorg Med Chem 16: 3926-32 (2008)


Article DOI: 10.1016/j.bmc.2008.01.042
BindingDB Entry DOI: 10.7270/Q2JQ10SH
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member B1


(Rattus norvegicus)
BDBM50016561
PNG
(2-(phenylsulfonamido)acetic acid | Benzenesulfonyl...)
Show SMILES OC(=O)CNS(=O)(=O)c1ccccc1
Show InChI InChI=1S/C8H9NO4S/c10-8(11)6-9-14(12,13)7-4-2-1-3-5-7/h1-5,9H,6H2,(H,10,11)
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n/an/a 1.34E+5n/an/an/an/an/an/a



Aristotle University of Thessaloniki

Curated by ChEMBL


Assay Description
Inhibition of aldose reductase in rat lenses


Bioorg Med Chem 16: 3926-32 (2008)


Article DOI: 10.1016/j.bmc.2008.01.042
BindingDB Entry DOI: 10.7270/Q2JQ10SH
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%