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PubMed code 1956041

Compile data set for download or QSAR
Found 28 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
Aldose reductase


(Rattus norvegicus)
BDBM16314
PNG
(2-{[6-methoxy-5-(trifluoromethyl)naphthalen-1-yl]-...)
Show SMILES COc1ccc2c(cccc2c1C(F)(F)F)C(=S)N(C)CC(O)=O
Show InChI InChI=1S/C16H14F3NO3S/c1-20(8-13(21)22)15(24)11-5-3-4-10-9(11)6-7-12(23-2)14(10)16(17,18)19/h3-7H,8H2,1-2H3,(H,21,22)
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n/an/a 2n/an/an/an/an/an/a



Alcon Laboratories, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of Aldose reductase (AR) from rat lens (RL)


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldose reductase


(Rattus norvegicus)
BDBM50010282
PNG
(2,7-difluorospiro[9H-fluorene-9,3'-(tetrahydro-1'H...)
Show SMILES Fc1ccc2-c3ccc(F)cc3C3(CC(=O)NC3=O)c2c1
Show InChI InChI=1S/C16H9F2NO2/c17-8-1-3-10-11-4-2-9(18)6-13(11)16(12(10)5-8)7-14(20)19-15(16)21/h1-6H,7H2,(H,19,20,21)
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n/an/a 5n/an/an/an/an/an/a



Alcon Laboratories, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of Aldose reductase (AR) from rat lens (RL)


Citation and Details
More data for this
Ligand-Target Pair
Aldose reductase


(Rattus norvegicus)
BDBM50010283
PNG
(2,7-difluorospiro[9H-fluorene-9,4'-(tetrahydro-1'H...)
Show SMILES Fc1ccc2-c3ccc(F)cc3C3(NC(=O)NC3=O)c2c1
Show InChI InChI=1S/C15H8F2N2O2/c16-7-1-3-9-10-4-2-8(17)6-12(10)15(11(9)5-7)13(20)18-14(21)19-15/h1-6H,(H2,18,19,20,21)
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n/an/a 5n/an/an/an/an/an/a



Alcon Laboratories, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against L-Hexonate Dehydrogenase (L-HDH) from rat kidney (RK)


Citation and Details
More data for this
Ligand-Target Pair
Aldose reductase


(Rattus norvegicus)
BDBM50010282
PNG
(2,7-difluorospiro[9H-fluorene-9,3'-(tetrahydro-1'H...)
Show SMILES Fc1ccc2-c3ccc(F)cc3C3(CC(=O)NC3=O)c2c1
Show InChI InChI=1S/C16H9F2NO2/c17-8-1-3-10-11-4-2-9(18)6-13(11)16(12(10)5-8)7-14(20)19-15(16)21/h1-6H,7H2,(H,19,20,21)
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n/an/a 9n/an/an/an/an/an/a



Alcon Laboratories, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against L-Hexonate Dehydrogenase (L-HDH) from rat kidney (RK)


Citation and Details
More data for this
Ligand-Target Pair
Aldose reductase


(Rattus norvegicus)
BDBM50010283
PNG
(2,7-difluorospiro[9H-fluorene-9,4'-(tetrahydro-1'H...)
Show SMILES Fc1ccc2-c3ccc(F)cc3C3(NC(=O)NC3=O)c2c1
Show InChI InChI=1S/C15H8F2N2O2/c16-7-1-3-9-10-4-2-8(17)6-12(10)15(11(9)5-7)13(20)18-14(21)19-15/h1-6H,(H2,18,19,20,21)
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n/an/a 9n/an/an/an/an/an/a



Alcon Laboratories, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of Aldose reductase (AR) from rat lens (RL)


Citation and Details
More data for this
Ligand-Target Pair
Aldose reductase


(Rattus norvegicus)
BDBM50010281
PNG
(2,7-Difluorospiro[9H-fluorene-9,5'-isothiazolidin]...)
Show SMILES Fc1ccc2-c3ccc(F)cc3C3(CC(=O)NS3(=O)=O)c2c1
Show InChI InChI=1S/C15H9F2NO3S/c16-8-1-3-10-11-4-2-9(17)6-13(11)15(12(10)5-8)7-14(19)18-22(15,20)21/h1-6H,7H2,(H,18,19)
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n/an/a 18n/an/an/an/an/an/a



Alcon Laboratories, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of Aldose reductase (AR) from rat lens (RL)


Citation and Details
More data for this
Ligand-Target Pair
Aldose reductase


(Rattus norvegicus)
BDBM50009777
PNG
((ponalrestat)[3-(4-Bromo-2-fluoro-benzyl)-4-oxo-3,...)
Show SMILES OC(=O)Cc1nn(Cc2ccc(Br)cc2F)c(=O)c2ccccc12
Show InChI InChI=1S/C17H12BrFN2O3/c18-11-6-5-10(14(19)7-11)9-21-17(24)13-4-2-1-3-12(13)15(20-21)8-16(22)23/h1-7H,8-9H2,(H,22,23)
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n/an/a 20n/an/an/an/an/an/a



Alcon Laboratories, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of Aldose reductase (AR) from rat lens (RL)


Citation and Details
More data for this
Ligand-Target Pair
Aldose reductase


(Rattus norvegicus)
BDBM50010281
PNG
(2,7-Difluorospiro[9H-fluorene-9,5'-isothiazolidin]...)
Show SMILES Fc1ccc2-c3ccc(F)cc3C3(CC(=O)NS3(=O)=O)c2c1
Show InChI InChI=1S/C15H9F2NO3S/c16-8-1-3-10-11-4-2-9(17)6-13(11)15(12(10)5-8)7-14(19)18-22(15,20)21/h1-6H,7H2,(H,18,19)
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n/an/a 27n/an/an/an/an/an/a



Alcon Laboratories, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against L-Hexonate Dehydrogenase (L-HDH) from rat kidney (RK)


Citation and Details
More data for this
Ligand-Target Pair
Aldose reductase


(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
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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n/an/a 100n/an/an/an/an/an/a



Alcon Laboratories, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of Aldose reductase (AR) from rat lens (RL)


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldose reductase


(Rattus norvegicus)
BDBM50010286
PNG
(2-Chlorospiro[9H-fluorene-9,5'-isothiazolidin]-3'-...)
Show SMILES Clc1ccc2-c3ccccc3C3(CC(=O)NS3(=O)=O)c2c1
Show InChI InChI=1S/C15H10ClNO3S/c16-9-5-6-11-10-3-1-2-4-12(10)15(13(11)7-9)8-14(18)17-21(15,19)20/h1-7H,8H2,(H,17,18)
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n/an/a 105n/an/an/an/an/an/a



Alcon Laboratories, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against L-Hexonate Dehydrogenase (L-HDH) from rat kidney (RK)


Citation and Details
More data for this
Ligand-Target Pair
Aldose reductase


(Rattus norvegicus)
BDBM50010276
PNG
(2-Fluorospiro[9H-fluorene-9,5'-isothiazolidin]-3'-...)
Show SMILES Fc1ccc2-c3ccccc3C3(CC(=O)NS3(=O)=O)c2c1
Show InChI InChI=1S/C15H10FNO3S/c16-9-5-6-11-10-3-1-2-4-12(10)15(13(11)7-9)8-14(18)17-21(15,19)20/h1-7H,8H2,(H,17,18)
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n/an/a 151n/an/an/an/an/an/a



Alcon Laboratories, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against L-Hexonate Dehydrogenase (L-HDH) from rat kidney (RK)


Citation and Details
More data for this
Ligand-Target Pair
Aldose reductase


(Rattus norvegicus)
BDBM50010276
PNG
(2-Fluorospiro[9H-fluorene-9,5'-isothiazolidin]-3'-...)
Show SMILES Fc1ccc2-c3ccccc3C3(CC(=O)NS3(=O)=O)c2c1
Show InChI InChI=1S/C15H10FNO3S/c16-9-5-6-11-10-3-1-2-4-12(10)15(13(11)7-9)8-14(18)17-21(15,19)20/h1-7H,8H2,(H,17,18)
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n/an/a 169n/an/an/an/an/an/a



Alcon Laboratories, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of Aldose reductase (AR) from rat lens (RL)


Citation and Details
More data for this
Ligand-Target Pair
Aldose reductase


(Rattus norvegicus)
BDBM50010286
PNG
(2-Chlorospiro[9H-fluorene-9,5'-isothiazolidin]-3'-...)
Show SMILES Clc1ccc2-c3ccccc3C3(CC(=O)NS3(=O)=O)c2c1
Show InChI InChI=1S/C15H10ClNO3S/c16-9-5-6-11-10-3-1-2-4-12(10)15(13(11)7-9)8-14(18)17-21(15,19)20/h1-7H,8H2,(H,17,18)
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n/an/a 233n/an/an/an/an/an/a



Alcon Laboratories, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of Aldose reductase (AR) from rat lens (RL)


Citation and Details
More data for this
Ligand-Target Pair
Aldose reductase


(Rattus norvegicus)
BDBM16314
PNG
(2-{[6-methoxy-5-(trifluoromethyl)naphthalen-1-yl]-...)
Show SMILES COc1ccc2c(cccc2c1C(F)(F)F)C(=S)N(C)CC(O)=O
Show InChI InChI=1S/C16H14F3NO3S/c1-20(8-13(21)22)15(24)11-5-3-4-10-9(11)6-7-12(23-2)14(10)16(17,18)19/h3-7H,8H2,1-2H3,(H,21,22)
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n/an/a 950n/an/an/an/an/an/a



Alcon Laboratories, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against L-Hexonate Dehydrogenase (L-HDH) from rat kidney (RK)


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldose reductase


(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
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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n/an/a 990n/an/an/an/an/an/a



Alcon Laboratories, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against L-Hexonate Dehydrogenase (L-HDH) from rat kidney (RK)


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldose reductase


(Rattus norvegicus)
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 1.00E+3n/an/an/an/an/an/a



Alcon Laboratories, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against L-Hexonate Dehydrogenase from rat kidney


Citation and Details
More data for this
Ligand-Target Pair
Aldose reductase


(Rattus norvegicus)
BDBM50010278
PNG
(CHEMBL325136 | Spiro[9H-fluorene-9,5'-isothiazolid...)
Show SMILES O=C1CC2(c3ccccc3-c3ccccc23)S(=O)(=O)N1
Show InChI InChI=1S/C15H11NO3S/c17-14-9-15(20(18,19)16-14)12-7-3-1-5-10(12)11-6-2-4-8-13(11)15/h1-8H,9H2,(H,16,17)
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n/an/a 1.75E+3n/an/an/an/an/an/a



Alcon Laboratories, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against L-Hexonate Dehydrogenase (L-HDH) from rat kidney (RK)


Citation and Details
More data for this
Ligand-Target Pair
Aldose reductase


(Rattus norvegicus)
BDBM50010278
PNG
(CHEMBL325136 | Spiro[9H-fluorene-9,5'-isothiazolid...)
Show SMILES O=C1CC2(c3ccccc3-c3ccccc23)S(=O)(=O)N1
Show InChI InChI=1S/C15H11NO3S/c17-14-9-15(20(18,19)16-14)12-7-3-1-5-10(12)11-6-2-4-8-13(11)15/h1-8H,9H2,(H,16,17)
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n/an/a 1.90E+3n/an/an/an/an/an/a



Alcon Laboratories, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of Aldose reductase (AR) from rat lens (RL)


Citation and Details
More data for this
Ligand-Target Pair
Aldose reductase


(Rattus norvegicus)
BDBM50010280
PNG
(2-Fluorospiro[9H-fluorene-9,4'-isothiazolidin]-3'-...)
Show SMILES Fc1ccc2-c3ccccc3C3(CS(=O)(=O)NC3=O)c2c1
Show InChI InChI=1S/C15H10FNO3S/c16-9-5-6-11-10-3-1-2-4-12(10)15(13(11)7-9)8-21(19,20)17-14(15)18/h1-7H,8H2,(H,17,18)
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n/an/a 2.10E+3n/an/an/an/an/an/a



Alcon Laboratories, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against L-Hexonate Dehydrogenase (L-HDH) from rat kidney (RK)


Citation and Details
More data for this
Ligand-Target Pair
Aldose reductase


(Rattus norvegicus)
BDBM50009777
PNG
((ponalrestat)[3-(4-Bromo-2-fluoro-benzyl)-4-oxo-3,...)
Show SMILES OC(=O)Cc1nn(Cc2ccc(Br)cc2F)c(=O)c2ccccc12
Show InChI InChI=1S/C17H12BrFN2O3/c18-11-6-5-10(14(19)7-11)9-21-17(24)13-4-2-1-3-12(13)15(20-21)8-16(22)23/h1-7H,8-9H2,(H,22,23)
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n/an/a 2.40E+3n/an/an/an/an/an/a



Alcon Laboratories, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against L-Hexonate Dehydrogenase (L-HDH) from rat kidney (RK)


Citation and Details
More data for this
Ligand-Target Pair
Aldose reductase


(Rattus norvegicus)
BDBM50010285
PNG
(2-Chlorospiro[9H-fluorene-9,4'-isothiazolidin]-3'-...)
Show SMILES Clc1ccc2-c3ccccc3C3(CS(=O)(=O)NC3=O)c2c1
Show InChI InChI=1S/C15H10ClNO3S/c16-9-5-6-11-10-3-1-2-4-12(10)15(13(11)7-9)8-21(19,20)17-14(15)18/h1-7H,8H2,(H,17,18)
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n/an/a 3.51E+3n/an/an/an/an/an/a



Alcon Laboratories, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against L-Hexonate Dehydrogenase (L-HDH) from rat kidney (RK)


Citation and Details
More data for this
Ligand-Target Pair
Aldose reductase


(Rattus norvegicus)
BDBM50010284
PNG
(2,7-DiFluorospiro[9H-fluorene-9,4'-isothiazolidin]...)
Show SMILES Fc1ccc2-c3ccc(F)cc3C3(CS(=O)(=O)NC3=O)c2c1
Show InChI InChI=1S/C15H9F2NO3S/c16-8-1-3-10-11-4-2-9(17)6-13(11)15(12(10)5-8)7-22(20,21)18-14(15)19/h1-6H,7H2,(H,18,19)
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n/an/a 3.75E+3n/an/an/an/an/an/a



Alcon Laboratories, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against L-Hexonate Dehydrogenase (L-HDH) from rat kidney (RK)


Citation and Details
More data for this
Ligand-Target Pair
Aldose reductase


(Rattus norvegicus)
BDBM50010277
PNG
(CHEMBL110661 | Spiro[9H-fluorene-9,4'-isothiazolid...)
Show SMILES O=C1NS(=O)(=O)CC11c2ccccc2-c2ccccc12
Show InChI InChI=1S/C15H11NO3S/c17-14-15(9-20(18,19)16-14)12-7-3-1-5-10(12)11-6-2-4-8-13(11)15/h1-8H,9H2,(H,16,17)
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n/an/a 4.50E+3n/an/an/an/an/an/a



Alcon Laboratories, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against L-Hexonate Dehydrogenase (L-HDH) from rat kidney (RK)


Citation and Details
More data for this
Ligand-Target Pair
Aldose reductase


(Rattus norvegicus)
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 7.70E+3n/an/an/an/an/an/a



Alcon Laboratories, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Aldose reductase from rat lens


Citation and Details
More data for this
Ligand-Target Pair
Aldose reductase


(Rattus norvegicus)
BDBM50010285
PNG
(2-Chlorospiro[9H-fluorene-9,4'-isothiazolidin]-3'-...)
Show SMILES Clc1ccc2-c3ccccc3C3(CS(=O)(=O)NC3=O)c2c1
Show InChI InChI=1S/C15H10ClNO3S/c16-9-5-6-11-10-3-1-2-4-12(10)15(13(11)7-9)8-21(19,20)17-14(15)18/h1-7H,8H2,(H,17,18)
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n/an/a 2.37E+6n/an/an/an/an/an/a



Alcon Laboratories, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of Aldose reductase (AR) from rat lens (RL)


Citation and Details
More data for this
Ligand-Target Pair
Aldose reductase


(Rattus norvegicus)
BDBM50010284
PNG
(2,7-DiFluorospiro[9H-fluorene-9,4'-isothiazolidin]...)
Show SMILES Fc1ccc2-c3ccc(F)cc3C3(CS(=O)(=O)NC3=O)c2c1
Show InChI InChI=1S/C15H9F2NO3S/c16-8-1-3-10-11-4-2-9(17)6-13(11)15(12(10)5-8)7-22(20,21)18-14(15)19/h1-6H,7H2,(H,18,19)
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n/an/a 6.15E+6n/an/an/an/an/an/a



Alcon Laboratories, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of Aldose reductase (AR) from rat lens (RL)


Citation and Details
More data for this
Ligand-Target Pair
Aldose reductase


(Rattus norvegicus)
BDBM50010277
PNG
(CHEMBL110661 | Spiro[9H-fluorene-9,4'-isothiazolid...)
Show SMILES O=C1NS(=O)(=O)CC11c2ccccc2-c2ccccc12
Show InChI InChI=1S/C15H11NO3S/c17-14-15(9-20(18,19)16-14)12-7-3-1-5-10(12)11-6-2-4-8-13(11)15/h1-8H,9H2,(H,16,17)
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n/an/a>1.00E+7n/an/an/an/an/an/a



Alcon Laboratories, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of Aldose reductase (AR) from rat lens (RL)


Citation and Details
More data for this
Ligand-Target Pair
Aldose reductase


(Rattus norvegicus)
BDBM50010280
PNG
(2-Fluorospiro[9H-fluorene-9,4'-isothiazolidin]-3'-...)
Show SMILES Fc1ccc2-c3ccccc3C3(CS(=O)(=O)NC3=O)c2c1
Show InChI InChI=1S/C15H10FNO3S/c16-9-5-6-11-10-3-1-2-4-12(10)15(13(11)7-9)8-21(19,20)17-14(15)18/h1-7H,8H2,(H,17,18)
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n/an/a>1.00E+7n/an/an/an/an/an/a



Alcon Laboratories, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of Aldose reductase (AR) from rat lens (RL)


Citation and Details
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%