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PubMed code 1613743

Compile data set for download or QSAR
Found 27 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 (AR)


(Homo sapiens (Human))
BDBM50006469
PNG
(CHEMBL69956 | [8-Oxo-7-(5-trifluoromethyl-benzothi...)
Show SMILES OC(=O)Cc1nn(Cc2nc3cc(ccc3s2)C(F)(F)F)c(=O)c2ncccc12
Show InChI InChI=1S/C18H11F3N4O3S/c19-18(20,21)9-3-4-13-12(6-9)23-14(29-13)8-25-17(28)16-10(2-1-5-22-16)11(24-25)7-15(26)27/h1-6H,7-8H2,(H,26,27)
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n/an/a 2.10n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibitory activity against aldose reductase isolated from human placenta


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


(Homo sapiens (Human))
BDBM50006475
PNG
(CHEMBL71966 | {1-[3-(2,3-Difluoro-phenyl)-[1,2,4]o...)
Show SMILES Cc1c(C)c(=O)n(Cc2nc(no2)-c2cccc(F)c2F)nc1CC(O)=O
Show InChI InChI=1S/C17H14F2N4O4/c1-8-9(2)17(26)23(21-12(8)6-14(24)25)7-13-20-16(22-27-13)10-4-3-5-11(18)15(10)19/h3-5H,6-7H2,1-2H3,(H,24,25)
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n/an/a 3.30n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibitory activity against aldose reductase isolated from human placenta


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


(Homo sapiens (Human))
BDBM50006459
PNG
(CHEMBL304995 | [3-(5,7-Difluoro-benzothiazol-2-ylm...)
Show SMILES OC(=O)Cc1nn(Cc2nc3cc(F)cc(F)c3s2)c(=O)c2CCCCc12
Show InChI InChI=1S/C18H15F2N3O3S/c19-9-5-12(20)17-14(6-9)21-15(27-17)8-23-18(26)11-4-2-1-3-10(11)13(22-23)7-16(24)25/h5-6H,1-4,7-8H2,(H,24,25)
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n/an/a 4n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibitory activity against aldose reductase isolated from human placenta


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


(Homo sapiens (Human))
BDBM50006470
PNG
(CHEMBL73505 | [5-Chloro-1-(5-fluoro-benzothiazol-2...)
Show SMILES OC(=O)Cc1nn(Cc2nc3cc(F)ccc3s2)c2ccc(Cl)cc12
Show InChI InChI=1S/C17H11ClFN3O2S/c18-9-1-3-14-11(5-9)12(7-17(23)24)21-22(14)8-16-20-13-6-10(19)2-4-15(13)25-16/h1-6H,7-8H2,(H,23,24)
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n/an/a 4.60n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibitory activity against aldose reductase isolated from human placenta


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


(Homo sapiens (Human))
BDBM16452
PNG
((4-oxo-3-{[5-(trifluoromethyl)-1,3-benzothiazol-2-...)
Show SMILES OC(=O)Cc1nn(Cc2nc3cc(ccc3s2)C(F)(F)F)c(=O)c2ccccc12
Show InChI InChI=1S/C19H12F3N3O3S/c20-19(21,22)10-5-6-15-14(7-10)23-16(29-15)9-25-18(28)12-4-2-1-3-11(12)13(24-25)8-17(26)27/h1-7H,8-9H2,(H,26,27)
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n/an/a 4.80n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibitory activity against aldose reductase isolated from human placenta


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


(Homo sapiens (Human))
BDBM50006481
PNG
(CHEMBL73560 | [1-(5,7-Difluoro-benzothiazol-2-ylme...)
Show SMILES Cc1c(CC(O)=O)nn(Cc2nc3cc(F)cc(F)c3s2)c(=O)c1C
Show InChI InChI=1S/C16H13F2N3O3S/c1-7-8(2)16(24)21(20-11(7)5-14(22)23)6-13-19-12-4-9(17)3-10(18)15(12)25-13/h3-4H,5-6H2,1-2H3,(H,22,23)
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n/an/a 5n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibitory activity against aldose reductase isolated from human placenta


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


(Homo sapiens (Human))
BDBM50006471
PNG
(CHEMBL68580 | [4-Oxo-3-(5-trifluoromethyl-benzothi...)
Show SMILES OC(=O)Cc1nn(Cc2nc3cc(ccc3s2)C(F)(F)F)c(=O)c2CCCCc12
Show InChI InChI=1S/C19H16F3N3O3S/c20-19(21,22)10-5-6-15-14(7-10)23-16(29-15)9-25-18(28)12-4-2-1-3-11(12)13(24-25)8-17(26)27/h5-7H,1-4,8-9H2,(H,26,27)
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n/an/a 5.20n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibitory activity against aldose reductase isolated from human placenta


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


(Homo sapiens (Human))
BDBM50006473
PNG
(CHEMBL69350 | [4,5-Dimethyl-6-oxo-1-(5-trifluorome...)
Show SMILES Cc1c(CC(O)=O)nn(Cc2nc3cc(ccc3s2)C(F)(F)F)c(=O)c1C
Show InChI InChI=1S/C17H14F3N3O3S/c1-8-9(2)16(26)23(22-11(8)6-15(24)25)7-14-21-12-5-10(17(18,19)20)3-4-13(12)27-14/h3-5H,6-7H2,1-2H3,(H,24,25)
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n/an/a 16n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibitory activity against aldose reductase isolated from human placenta


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


(Homo sapiens (Human))
BDBM50006464
PNG
(CHEMBL303210 | [4-Methyl-6-oxo-1-(5-trifluoromethy...)
Show SMILES Cc1cc(=O)n(Cc2nc3cc(ccc3s2)C(F)(F)F)nc1CC(O)=O
Show InChI InChI=1S/C16H12F3N3O3S/c1-8-4-14(23)22(21-10(8)6-15(24)25)7-13-20-11-5-9(16(17,18)19)2-3-12(11)26-13/h2-5H,6-7H2,1H3,(H,24,25)
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n/an/a 18n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibitory activity against aldose reductase isolated from human placenta


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


(Homo sapiens (Human))
BDBM50006463
PNG
((3-Benzothiazol-2-ylmethyl-4-oxo-3,4-dihydro-phtha...)
Show SMILES OC(=O)Cc1nn(Cc2nc3ccccc3s2)c(=O)c2ccccc12
Show InChI InChI=1S/C18H13N3O3S/c22-17(23)9-14-11-5-1-2-6-12(11)18(24)21(20-14)10-16-19-13-7-3-4-8-15(13)25-16/h1-8H,9-10H2,(H,22,23)
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n/an/a 19n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibitory activity against aldose reductase isolated from human placenta


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


(Homo sapiens (Human))
BDBM50006476
PNG
(CHEMBL305064 | [6-(5,7-Difluoro-benzothiazol-2-ylm...)
Show SMILES OC(=O)Cc1nn(Cc2nc3cc(F)cc(F)c3s2)c(=O)c2cccnc12
Show InChI InChI=1S/C17H10F2N4O3S/c18-8-4-10(19)16-12(5-8)21-13(27-16)7-23-17(26)9-2-1-3-20-15(9)11(22-23)6-14(24)25/h1-5H,6-7H2,(H,24,25)
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n/an/a 26n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibitory activity against aldose reductase isolated from human placenta


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


(Homo sapiens (Human))
BDBM50006465
PNG
(CHEMBL308216 | [1-(5,7-Difluoro-benzothiazol-2-ylm...)
Show SMILES OC(=O)Cc1nn(Cc2nc3cc(F)cc(F)c3s2)c2ccccc12
Show InChI InChI=1S/C17H11F2N3O2S/c18-9-5-11(19)17-13(6-9)20-15(25-17)8-22-14-4-2-1-3-10(14)12(21-22)7-16(23)24/h1-6H,7-8H2,(H,23,24)
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n/an/a 30n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibitory activity against aldose reductase isolated from human placenta


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


(Homo sapiens (Human))
BDBM50006461
PNG
(CHEMBL66006 | [3-(4-Bromo-2-fluoro-benzyl)-4-oxo-3...)
Show SMILES OC(=O)Cc1nn(Cc2ccc(Br)cc2F)c(=O)c2CCCCc12
Show InChI InChI=1S/C17H16BrFN2O3/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/h5-7H,1-4,8-9H2,(H,22,23)
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n/an/a 32n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibitory activity against aldose reductase isolated from human placenta


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


(Homo sapiens (Human))
BDBM50006467
PNG
(CHEMBL306244 | [1-(5-Trifluoromethyl-benzothiazol-...)
Show SMILES OC(=O)Cc1nn(Cc2nc3cc(ccc3s2)C(F)(F)F)c2ccccc12
Show InChI InChI=1S/C18H12F3N3O2S/c19-18(20,21)10-5-6-15-13(7-10)22-16(27-15)9-24-14-4-2-1-3-11(14)12(23-24)8-17(25)26/h1-7H,8-9H2,(H,25,26)
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n/an/a 33n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibitory activity against aldose reductase isolated from human placenta


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


(Homo sapiens (Human))
BDBM50006458
PNG
(CHEMBL68705 | [5-Chloro-1-(5-trifluoromethyl-benzo...)
Show SMILES OC(=O)Cc1nn(Cc2nc3cc(ccc3s2)C(F)(F)F)c2ccc(Cl)cc12
Show InChI InChI=1S/C18H11ClF3N3O2S/c19-10-2-3-14-11(6-10)12(7-17(26)27)24-25(14)8-16-23-13-5-9(18(20,21)22)1-4-15(13)28-16/h1-6H,7-8H2,(H,26,27)
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n/an/a 35n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibitory activity against aldose reductase isolated from human placenta


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


(Homo sapiens (Human))
BDBM50006474
PNG
(CHEMBL309132 | [5-Oxo-6-(5-trifluoromethyl-benzoth...)
Show SMILES OC(=O)Cc1nn(Cc2nc3cc(ccc3s2)C(F)(F)F)c(=O)c2cccnc12
Show InChI InChI=1S/C18H11F3N4O3S/c19-18(20,21)9-3-4-13-11(6-9)23-14(29-13)8-25-17(28)10-2-1-5-22-16(10)12(24-25)7-15(26)27/h1-6H,7-8H2,(H,26,27)
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n/an/a 41n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibitory activity against aldose reductase isolated from human placenta


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


(Homo sapiens (Human))
BDBM50006462
PNG
((3-Benzothiazol-2-ylmethyl-4-oxo-3,4-dihydro-benzo...)
Show SMILES OC(=O)Cc1nn(Cc2nc3ccccc3s2)c(=O)c2cc3ccccc3cc12
Show InChI InChI=1S/C22H15N3O3S/c26-21(27)11-18-15-9-13-5-1-2-6-14(13)10-16(15)22(28)25(24-18)12-20-23-17-7-3-4-8-19(17)29-20/h1-10H,11-12H2,(H,26,27)
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n/an/a 46n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibitory activity against aldose reductase isolated from human placenta


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


(Homo sapiens (Human))
BDBM50006483
PNG
((1-Benzothiazol-2-ylmethyl-5-chloro-1H-indazol-3-y...)
Show SMILES OC(=O)Cc1nn(Cc2nc3ccccc3s2)c2ccc(Cl)cc12
Show InChI InChI=1S/C17H12ClN3O2S/c18-10-5-6-14-11(7-10)13(8-17(22)23)20-21(14)9-16-19-12-3-1-2-4-15(12)24-16/h1-7H,8-9H2,(H,22,23)
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n/an/a 58n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibitory activity against aldose reductase isolated from human placenta


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


(Homo sapiens (Human))
BDBM50006482
PNG
(CHEMBL421487 | [1-(5-Bromo-benzothiazol-2-ylmethyl...)
Show SMILES OC(=O)Cc1nn(Cc2nc3cc(Br)ccc3s2)c2ccc(Cl)cc12
Show InChI InChI=1S/C17H11BrClN3O2S/c18-9-1-4-15-13(5-9)20-16(25-15)8-22-14-3-2-10(19)6-11(14)12(21-22)7-17(23)24/h1-6H,7-8H2,(H,23,24)
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n/an/a 65n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibitory activity against aldose reductase isolated from human placenta


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


(Homo sapiens (Human))
BDBM50006468
PNG
((1-Benzooxazol-2-ylmethyl-5-chloro-1H-indazol-3-yl...)
Show SMILES OC(=O)Cc1nn(Cc2nc3ccccc3o2)c2ccc(Cl)cc12
Show InChI InChI=1S/C17H12ClN3O3/c18-10-5-6-14-11(7-10)13(8-17(22)23)20-21(14)9-16-19-12-3-1-2-4-15(12)24-16/h1-7H,8-9H2,(H,22,23)
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n/an/a 100n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibitory activity against aldose reductase isolated from human placenta


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


(Homo sapiens (Human))
BDBM50006477
PNG
(CHEMBL419254 | [5-Chloro-1-(5,7-difluoro-benzothia...)
Show SMILES OC(=O)Cc1nn(Cc2nc3cc(F)cc(F)c3s2)c2ccc(Cl)cc12
Show InChI InChI=1S/C17H10ClF2N3O2S/c18-8-1-2-14-10(3-8)12(6-16(24)25)22-23(14)7-15-21-13-5-9(19)4-11(20)17(13)26-15/h1-5H,6-7H2,(H,24,25)
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n/an/a 110n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibitory activity against aldose reductase isolated from human placenta


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


(Homo sapiens (Human))
BDBM50006466
PNG
(CHEMBL68586 | [1-(4-Bromo-2-fluoro-benzyl)-4,5-dim...)
Show SMILES Cc1c(C)c(=O)n(Cc2ccc(Br)cc2F)nc1CC(O)=O
Show InChI InChI=1S/C15H14BrFN2O3/c1-8-9(2)15(22)19(18-13(8)6-14(20)21)7-10-3-4-11(16)5-12(10)17/h3-5H,6-7H2,1-2H3,(H,20,21)
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n/an/a 290n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibitory activity against aldose reductase isolated from human placenta


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


(Homo sapiens (Human))
BDBM50006472
PNG
(CHEMBL69183 | [6-Oxo-1-(5-trifluoromethyl-benzothi...)
Show SMILES OC(=O)Cc1ccc(=O)n(Cc2nc3cc(ccc3s2)C(F)(F)F)n1
Show InChI InChI=1S/C15H10F3N3O3S/c16-15(17,18)8-1-3-11-10(5-8)19-12(25-11)7-21-13(22)4-2-9(20-21)6-14(23)24/h1-5H,6-7H2,(H,23,24)
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n/an/a 340n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibitory activity against aldose reductase isolated from human placenta


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


(Homo sapiens (Human))
BDBM50006478
PNG
(CHEMBL67922 | [3-(4-Bromo-2-fluoro-benzyl)-4-oxo-3...)
Show SMILES OC(=O)Cc1nn(Cc2ccc(Br)cc2F)c(=O)c2cc3ccccc3cc12
Show InChI InChI=1S/C21H14BrFN2O3/c22-15-6-5-14(18(23)9-15)11-25-21(28)17-8-13-4-2-1-3-12(13)7-16(17)19(24-25)10-20(26)27/h1-9H,10-11H2,(H,26,27)
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n/an/a 420n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibitory activity against aldose reductase isolated from human placenta


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


(Homo sapiens (Human))
BDBM50006480
PNG
((1-Benzothiazol-2-ylmethyl-1H-indazol-3-yl)-acetic...)
Show SMILES OC(=O)Cc1nn(Cc2nc3ccccc3s2)c2ccccc12
Show InChI InChI=1S/C17H13N3O2S/c21-17(22)9-13-11-5-1-3-7-14(11)20(19-13)10-16-18-12-6-2-4-8-15(12)23-16/h1-8H,9-10H2,(H,21,22)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

PubMed
n/an/a 680n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibitory activity against aldose reductase isolated from human placenta


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


(Homo sapiens (Human))
BDBM50006479
PNG
(CHEMBL69371 | [7-(4-Bromo-2-fluoro-benzyl)-8-oxo-7...)
Show SMILES OC(=O)Cc1nn(Cc2ccc(Br)cc2F)c(=O)c2ncccc12
Show InChI InChI=1S/C16H11BrFN3O3/c17-10-4-3-9(12(18)6-10)8-21-16(24)15-11(2-1-5-19-15)13(20-21)7-14(22)23/h1-6H,7-8H2,(H,22,23)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 760n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibitory activity against aldose reductase isolated from human placenta


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


(Homo sapiens (Human))
BDBM50006460
PNG
(CHEMBL306222 | [1-(4-Bromo-2-fluoro-benzyl)-1H-ind...)
Show SMILES OC(=O)Cc1nn(Cc2ccc(Br)cc2F)c2ccccc12
Show InChI InChI=1S/C16H12BrFN2O2/c17-11-6-5-10(13(18)7-11)9-20-15-4-2-1-3-12(15)14(19-20)8-16(21)22/h1-7H,8-9H2,(H,21,22)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

PubMed
n/an/a 6.20E+3n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibitory activity against aldose reductase isolated from human placenta


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