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Compile Data Set for Download or QSAR

Found 1053 hits Enz. Inhib. hit(s) with Target = 'Aldose reductase (ALR2)'   
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


(Homo sapiens (Human))
BDBM50487374
PNG
(CHEMBL2260162)
Show SMILES OC(=O)CN1C(=O)S\C(=C\c2cccc(c2)[N+]([O-])=O)C1=O
Show InChI InChI=1S/C12H8N2O6S/c15-10(16)6-13-11(17)9(21-12(13)18)5-7-2-1-3-8(4-7)14(19)20/h1-5H,6H2,(H,15,16)/b9-5+
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n/an/a 0.130n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of aldose reductase (unknown origin)


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


(Homo sapiens (Human))
BDBM50487378
PNG
(CHEMBL2260155)
Show SMILES Oc1cccc(\C=C2\SC(=O)NC2=O)c1
Show InChI InChI=1S/C10H7NO3S/c12-7-3-1-2-6(4-7)5-8-9(13)11-10(14)15-8/h1-5,12H,(H,11,13,14)/b8-5+
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n/an/a 0.150n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of aldose reductase (unknown origin)


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


(Homo sapiens (Human))
BDBM50334175
PNG
(2-(2,4-dioxo-5-(4-phenoxybenzylidene)thiazolidin-3...)
Show SMILES OC(=O)CN1C(=O)S\C(=C/c2ccc(Oc3ccccc3)cc2)C1=O
Show InChI InChI=1S/C18H13NO5S/c20-16(21)11-19-17(22)15(25-18(19)23)10-12-6-8-14(9-7-12)24-13-4-2-1-3-5-13/h1-10H,11H2,(H,20,21)/b15-10-
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n/an/a 0.170n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of aldose reductase (unknown origin)


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


(Homo sapiens (Human))
BDBM50487380
PNG
(CHEMBL2260152)
Show SMILES COC(=O)CN1C(=O)S\C(=C\c2cccc(Oc3ccccc3)c2)C1=O
Show InChI InChI=1S/C19H15NO5S/c1-24-17(21)12-20-18(22)16(26-19(20)23)11-13-6-5-9-15(10-13)25-14-7-3-2-4-8-14/h2-11H,12H2,1H3/b16-11+
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n/an/a 0.260n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of aldose reductase (unknown origin)


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


(Homo sapiens (Human))
BDBM50334178
PNG
(5-(3-phenoxybenzylidene)thiazolidine-2,4-dione | C...)
Show SMILES OC1=NC(=O)C(S1)=Cc1cccc(Oc2ccccc2)c1
Show InChI InChI=1S/C16H11NO3S/c18-15-14(21-16(19)17-15)10-11-5-4-8-13(9-11)20-12-6-2-1-3-7-12/h1-10H,(H,17,18,19)/b14-10-
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n/an/a 0.280n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of aldose reductase (unknown origin)


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


(Homo sapiens (Human))
BDBM50487381
PNG
(CHEMBL2260158)
Show SMILES OC(=O)CN1C(=O)S\C(=C\c2ccc(O)cc2)C1=O
Show InChI InChI=1S/C12H9NO5S/c14-8-3-1-7(2-4-8)5-9-11(17)13(6-10(15)16)12(18)19-9/h1-5,14H,6H2,(H,15,16)/b9-5+
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n/an/a 0.490n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of aldose reductase (unknown origin)


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


(Homo sapiens (Human))
BDBM50487379
PNG
(CHEMBL2260153)
Show SMILES OC(=O)CN1C(=O)S\C(=C\c2ccc(cc2)-c2ccccc2)C1=O
Show InChI InChI=1S/C18H13NO4S/c20-16(21)11-19-17(22)15(24-18(19)23)10-12-6-8-14(9-7-12)13-4-2-1-3-5-13/h1-10H,11H2,(H,20,21)/b15-10+
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n/an/a 0.660n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of aldose reductase (unknown origin)


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


(Homo sapiens (Human))
BDBM50487373
PNG
(CHEMBL2260163)
Show SMILES OC(=O)CN1C(=O)S\C(=C\c2ccc(cc2)[N+]([O-])=O)C1=O
Show InChI InChI=1S/C12H8N2O6S/c15-10(16)6-13-11(17)9(21-12(13)18)5-7-1-3-8(4-2-7)14(19)20/h1-5H,6H2,(H,15,16)/b9-5+
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n/an/a 0.820n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of aldose reductase (unknown origin)


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


(Homo sapiens (Human))
BDBM16315
PNG
(6-[(5-chloro-3-methyl-1-benzofuran-2-)sulfonyl]-2,...)
Show SMILES Cc1c(oc2ccc(Cl)cc12)S(=O)(=O)c1ccc(=O)[nH]n1
Show InChI InChI=1S/C13H9ClN2O4S/c1-7-9-6-8(14)2-3-10(9)20-13(7)21(18,19)12-5-4-11(17)15-16-12/h2-6H,1H3,(H,15,17)
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n/an/a 0.840n/an/an/an/a7.024



Pfizer Inc



Assay Description
The activity of the enzyme was determined spectrophotometrically by monitoring the change in absorbance at 340 nm, which is due to the disappearance ...


J Med Chem 46: 2283-6 (2003)


Article DOI: 10.1021/jm034065z
BindingDB Entry DOI: 10.7270/Q2NV9GGM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM50009806
PNG
(CHEMBL20207 | [3-(7-Chloro-benzothiazol-2-ylmethyl...)
Show SMILES OC(=O)Cc1nn(Cc2nc3cccc(Cl)c3s2)c(=O)c2ccccc12
Show InChI InChI=1S/C18H12ClN3O3S/c19-12-6-3-7-13-17(12)26-15(20-13)9-22-18(25)11-5-2-1-4-10(11)14(21-22)8-16(23)24/h1-7H,8-9H2,(H,23,24)
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n/an/a 1n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibition of aldose reductase (aldo-keto reductase, AKR1B1) isolated from human placenta.


J Med Chem 34: 108-22 (1991)


Article DOI: 10.1021/jm00105a018
BindingDB Entry DOI: 10.7270/Q2513X6H
More data for this
Ligand-Target Pair
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM16315
PNG
(6-[(5-chloro-3-methyl-1-benzofuran-2-)sulfonyl]-2,...)
Show SMILES Cc1c(oc2ccc(Cl)cc12)S(=O)(=O)c1ccc(=O)[nH]n1
Show InChI InChI=1S/C13H9ClN2O4S/c1-7-9-6-8(14)2-3-10(9)20-13(7)21(18,19)12-5-4-11(17)15-16-12/h2-6H,1H3,(H,15,17)
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n/an/a 1n/an/an/an/an/an/a



Pfizer Inc



Assay Description
The activity of the enzyme was determined spectrophotometrically by monitoring the change in absorbance at 340 nm, which is due to the disappearance ...


J Med Chem 48: 6326-39 (2005)


Article DOI: 10.1021/jm050462t
BindingDB Entry DOI: 10.7270/Q2RN363Z
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM16315
PNG
(6-[(5-chloro-3-methyl-1-benzofuran-2-)sulfonyl]-2,...)
Show SMILES Cc1c(oc2ccc(Cl)cc12)S(=O)(=O)c1ccc(=O)[nH]n1
Show InChI InChI=1S/C13H9ClN2O4S/c1-7-9-6-8(14)2-3-10(9)20-13(7)21(18,19)12-5-4-11(17)15-16-12/h2-6H,1H3,(H,15,17)
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n/an/a 1n/an/an/an/an/an/a



Università di Modena e Reggio Emilia

Curated by ChEMBL


Assay Description
Inhibition of aldose reductase


Bioorg Med Chem 15: 7865-77 (2007)


Article DOI: 10.1016/j.bmc.2007.08.019
BindingDB Entry DOI: 10.7270/Q2QR4WV6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldose reductase (AR)


(Homo sapiens (Human))
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 1n/an/an/an/a7.0n/a



Institut de Ge´ne´tique et de Biologie Mole´culaire et Cellulaire



Assay Description
The IC50-activity assays were carried out on the basis of the quantification of the NADPH consumption that takes place when the enzyme catalyzes the ...


ACS Chem Biol 11: 2693-2705 (2016)


Article DOI: 10.1021/acschembio.6b00382
BindingDB Entry DOI: 10.7270/Q2NG4PFZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldose reductase


(Homo sapiens (Human))
BDBM50487371
PNG
(CHEMBL2260159)
Show SMILES OC(=O)\C=C\CN1C(=O)S\C(=C\c2ccc(O)cc2)C1=O
Show InChI InChI=1S/C14H11NO5S/c16-10-5-3-9(4-6-10)8-11-13(19)15(14(20)21-11)7-1-2-12(17)18/h1-6,8,16H,7H2,(H,17,18)/b2-1+,11-8+
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n/an/a 1.20n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of aldose reductase (unknown origin)


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


(Homo sapiens (Human))
BDBM50008489
PNG
((3-Benzo[b]thiophen-2-ylmethyl-4-oxo-3,4-dihydro-p...)
Show SMILES OC(=O)Cc1nn(Cc2cc3ccccc3s2)c(=O)c2ccccc12
Show InChI InChI=1S/C19H14N2O3S/c22-18(23)10-16-14-6-2-3-7-15(14)19(24)21(20-16)11-13-9-12-5-1-4-8-17(12)25-13/h1-9H,10-11H2,(H,22,23)
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n/an/a 1.20n/an/an/an/an/an/a



Jain University

Curated by ChEMBL


Assay Description
Inhibition of human placental aldose reductase using glyceraldehyde as substrate in presence of NADPH


Eur J Med Chem 138: 1002-1033 (2017)

More data for this
Ligand-Target Pair
Aldose reductase


(Homo sapiens (Human))
BDBM50487375
PNG
(CHEMBL2260161)
Show SMILES COC(=O)CN1C(=O)S\C(=C\c2cccc(N)c2)C1=O
Show InChI InChI=1S/C13H12N2O4S/c1-19-11(16)7-15-12(17)10(20-13(15)18)6-8-3-2-4-9(14)5-8/h2-6H,7,14H2,1H3/b10-6+
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n/an/a 1.30n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of aldose reductase (unknown origin)


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


(Homo sapiens (Human))
BDBM50008435
PNG
((3-Benzo[b]thiophen-2-ylmethyl-4-oxo-3,4-dihydro-p...)
Show SMILES OC(=O)Cc1nn(Cc2cc3cc(F)ccc3s2)c(=O)c2ccccc12
Show InChI InChI=1S/C19H13FN2O3S/c20-12-5-6-17-11(7-12)8-13(26-17)10-22-19(25)15-4-2-1-3-14(15)16(21-22)9-18(23)24/h1-8H,9-10H2,(H,23,24)
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n/an/a 1.5n/an/an/an/an/an/a



Jain University

Curated by ChEMBL


Assay Description
Inhibition of human placental aldose reductase using glyceraldehyde as substrate in presence of NADPH


Eur J Med Chem 138: 1002-1033 (2017)

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 1.90n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Compound was tested for the inhibition of the human placental aldose reductase using the substrate as glyceraldehyde.


J Med Chem 34: 108-22 (1991)


Article DOI: 10.1021/jm00105a018
BindingDB Entry DOI: 10.7270/Q2513X6H
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM50009763
PNG
(CHEMBL20024 | [3-(4-Fluoro-benzothiazol-2-ylmethyl...)
Show SMILES OC(=O)Cc1nn(Cc2nc3c(F)cccc3s2)c(=O)c2ccccc12
Show InChI InChI=1S/C18H12FN3O3S/c19-12-6-3-7-14-17(12)20-15(26-14)9-22-18(25)11-5-2-1-4-10(11)13(21-22)8-16(23)24/h1-7H,8-9H2,(H,23,24)
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n/an/a 2n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibition of aldose reductase (aldo-keto reductase, AKR1B1) isolated from human placenta.


J Med Chem 34: 108-22 (1991)


Article DOI: 10.1021/jm00105a018
BindingDB Entry DOI: 10.7270/Q2513X6H
More data for this
Ligand-Target Pair
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


J Med Chem 35: 2155-62 (1992)


Article DOI: 10.1021/jm00090a002
BindingDB Entry DOI: 10.7270/Q2KK99RR
More data for this
Ligand-Target Pair
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM16313
PNG
(2-(2-{[(4-bromo-2-fluorophenyl)methyl]carbamothioy...)
Show SMILES OC(=O)COc1cc(F)ccc1C(=S)NCc1ccc(Br)cc1F
Show InChI InChI=1S/C16H12BrF2NO3S/c17-10-2-1-9(13(19)5-10)7-20-16(24)12-4-3-11(18)6-14(12)23-8-15(21)22/h1-6H,7-8H2,(H,20,24)(H,21,22)
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n/an/a 3n/an/an/an/a7.0n/a



Institut de Ge´ne´tique et de Biologie Mole´culaire et Cellulaire



Assay Description
The IC50-activity assays were carried out on the basis of the quantification of the NADPH consumption that takes place when the enzyme catalyzes the ...


ACS Chem Biol 11: 2693-2705 (2016)


Article DOI: 10.1021/acschembio.6b00382
BindingDB Entry DOI: 10.7270/Q2NG4PFZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM16633
PNG
(6-[(5-fluoro-3-methyl-1-benzofuran-2-)sulfonyl]-2,...)
Show SMILES Cc1c(oc2ccc(F)cc12)S(=O)(=O)c1ccc(=O)[nH]n1
Show InChI InChI=1S/C13H9FN2O4S/c1-7-9-6-8(14)2-3-10(9)20-13(7)21(18,19)12-5-4-11(17)15-16-12/h2-6H,1H3,(H,15,17)
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n/an/a 3n/an/an/an/an/an/a



Pfizer Inc



Assay Description
The activity of the enzyme was determined spectrophotometrically by monitoring the change in absorbance at 340 nm, which is due to the disappearance ...


J Med Chem 48: 6326-39 (2005)


Article DOI: 10.1021/jm050462t
BindingDB Entry DOI: 10.7270/Q2RN363Z
More data for this
Ligand-Target Pair
Aldose reductase


(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 3.10n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Compound was tested for the inhibition of the rat lens aldose reductase using the substrate as glucose.


J Med Chem 34: 108-22 (1991)


Article DOI: 10.1021/jm00105a018
BindingDB Entry DOI: 10.7270/Q2513X6H
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM50009781
PNG
(CHEMBL20169 | [3-(5-Bromo-benzothiazol-2-ylmethyl)...)
Show SMILES OC(=O)Cc1nn(Cc2nc3cc(Br)ccc3s2)c(=O)c2ccccc12
Show InChI InChI=1S/C18H12BrN3O3S/c19-10-5-6-15-14(7-10)20-16(26-15)9-22-18(25)12-4-2-1-3-11(12)13(21-22)8-17(23)24/h1-7H,8-9H2,(H,23,24)
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n/an/a 3.10n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibition of aldose reductase (aldo-keto reductase, AKR1B1) isolated from human placenta.


J Med Chem 34: 108-22 (1991)


Article DOI: 10.1021/jm00105a018
BindingDB Entry DOI: 10.7270/Q2513X6H
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 3.10n/an/an/an/an/an/a



Aristotle University of Thessaloniki

Curated by ChEMBL


Assay Description
Inhibitory activity against aldose reductase enzyme


J Med Chem 46: 417-26 (2003)


Article DOI: 10.1021/jm0209477
BindingDB Entry DOI: 10.7270/Q2PG1SGT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldose reductase


(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 3.10n/an/an/an/an/an/a



Jain University

Curated by ChEMBL


Assay Description
Inhibition of human placental aldose reductase using glyceraldehyde as substrate in presence of NADPH


Eur J Med Chem 138: 1002-1033 (2017)

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


(Homo sapiens (Human))
BDBM50009767
PNG
(2-(4-oxo-3-((6-(trifluoromethyl)benzo[d]thiazol-2-...)
Show SMILES OC(=O)Cc1nn(Cc2nc3ccc(cc3s2)C(F)(F)F)c(=O)c2ccccc12
Show InChI InChI=1S/C19H12F3N3O3S/c20-19(21,22)10-5-6-13-15(7-10)29-16(23-13)9-25-18(28)12-4-2-1-3-11(12)14(24-25)8-17(26)27/h1-7H,8-9H2,(H,26,27)
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n/an/a 3.10n/an/an/an/an/an/a



Università di Modena e Reggio Emilia

Curated by ChEMBL


Assay Description
Inhibition of aldose reductase


Bioorg Med Chem 15: 7865-77 (2007)


Article DOI: 10.1016/j.bmc.2007.08.019
BindingDB Entry DOI: 10.7270/Q2QR4WV6
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 3.10n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against aldose reductase isolated from human placenta


J Med Chem 35: 457-65 (1992)


Article DOI: 10.1021/jm00081a006
BindingDB Entry DOI: 10.7270/Q28051K1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM50008471
PNG
(CHEMBL143234 | [3-(5,7-Difluoro-benzooxazol-2-ylme...)
Show SMILES OC(=O)Cc1nn(Cc2nc3cc(F)cc(F)c3o2)c(=O)c2ccccc12
Show InChI InChI=1S/C18H11F2N3O4/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/h1-6H,7-8H2,(H,24,25)
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n/an/a 3.20n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against aldose reductase isolated from human placenta


J Med Chem 35: 457-65 (1992)


Article DOI: 10.1021/jm00081a006
BindingDB Entry DOI: 10.7270/Q28051K1
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


J Med Chem 35: 2155-62 (1992)


Article DOI: 10.1021/jm00090a002
BindingDB Entry DOI: 10.7270/Q2KK99RR
More data for this
Ligand-Target Pair
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM50009828
PNG
(CHEMBL20015 | [3-(4-Chloro-benzothiazol-2-ylmethyl...)
Show SMILES OC(=O)Cc1nn(Cc2nc3c(Cl)cccc3s2)c(=O)c2ccccc12
Show InChI InChI=1S/C18H12ClN3O3S/c19-12-6-3-7-14-17(12)20-15(26-14)9-22-18(25)11-5-2-1-4-10(11)13(21-22)8-16(23)24/h1-7H,8-9H2,(H,23,24)
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n/an/a 3.5n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibition of aldose reductase (aldo-keto reductase, AKR1B1) isolated from human placenta.


J Med Chem 34: 108-22 (1991)


Article DOI: 10.1021/jm00105a018
BindingDB Entry DOI: 10.7270/Q2513X6H
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


J Med Chem 35: 2155-62 (1992)


Article DOI: 10.1021/jm00090a002
BindingDB Entry DOI: 10.7270/Q2KK99RR
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 4n/an/an/an/a7.024



Pfizer Inc



Assay Description
The activity of the enzyme was determined spectrophotometrically by monitoring the change in absorbance at 340 nm, which is due to the disappearance ...


J Med Chem 46: 2283-6 (2003)


Article DOI: 10.1021/jm034065z
BindingDB Entry DOI: 10.7270/Q2NV9GGM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM50009784
PNG
(CHEMBL278991 | [3-(5,7-Dichloro-benzothiazol-2-ylm...)
Show SMILES OC(=O)Cc1nn(Cc2nc3cc(Cl)cc(Cl)c3s2)c(=O)c2ccccc12
Show InChI InChI=1S/C18H11Cl2N3O3S/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/h1-6H,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
Inhibition of aldose reductase (aldo-keto reductase, AKR1B1) isolated from human placenta.


J Med Chem 34: 108-22 (1991)


Article DOI: 10.1021/jm00105a018
BindingDB Entry DOI: 10.7270/Q2513X6H
More data for this
Ligand-Target Pair
Aldose reductase


(Homo sapiens (Human))
BDBM50487377
PNG
(CHEMBL2260156)
Show SMILES OC(=O)CN1C(=O)S\C(=C\c2cccc(O)c2)C1=O
Show InChI InChI=1S/C12H9NO5S/c14-8-3-1-2-7(4-8)5-9-11(17)13(6-10(15)16)12(18)19-9/h1-5,14H,6H2,(H,15,16)/b9-5+
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n/an/a 4.20n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of aldose reductase (unknown origin)


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


J Med Chem 35: 2155-62 (1992)


Article DOI: 10.1021/jm00090a002
BindingDB Entry DOI: 10.7270/Q2KK99RR
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


J Med Chem 35: 2155-62 (1992)


Article DOI: 10.1021/jm00090a002
BindingDB Entry DOI: 10.7270/Q2KK99RR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM50009750
PNG
(CHEMBL282689 | [3-(4,7-Difluoro-benzothiazol-2-ylm...)
Show SMILES OC(=O)Cc1nn(Cc2nc3c(F)ccc(F)c3s2)c(=O)c2ccccc12
Show InChI InChI=1S/C18H11F2N3O3S/c19-11-5-6-12(20)17-16(11)21-14(27-17)8-23-18(26)10-4-2-1-3-9(10)13(22-23)7-15(24)25/h1-6H,7-8H2,(H,24,25)
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n/an/a 5n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibition of aldose reductase (aldo-keto reductase, AKR1B1) isolated from human placenta.


J Med Chem 34: 108-22 (1991)


Article DOI: 10.1021/jm00105a018
BindingDB Entry DOI: 10.7270/Q2513X6H
More data for this
Ligand-Target Pair
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM16485
PNG
(2-{6-methoxy-3-[(4,5,7-trifluoro-1,3-benzothiazol-...)
Show SMILES COc1ccc2c(Cc3nc4c(F)c(F)cc(F)c4s3)cn(CC(O)=O)c2c1
Show InChI InChI=1S/C19H13F3N2O3S/c1-27-10-2-3-11-9(7-24(8-16(25)26)14(11)5-10)4-15-23-18-17(22)12(20)6-13(21)19(18)28-15/h2-3,5-7H,4,8H2,1H3,(H,25,26)
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n/an/a 5n/an/an/an/an/an/a



The Institute for Diabetes Discovery



Assay Description
The activity of the test enzyme was determined spectrophotometrically by monitoring the change in absorbance at 340 nm, which is due to the disappear...


J Med Chem 48: 3141-52 (2005)


Article DOI: 10.1021/jm0492094
BindingDB Entry DOI: 10.7270/Q2J38QSN
More data for this
Ligand-Target Pair
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM16469
PNG
(2-{3-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methy...)
Show SMILES OC(=O)Cn1cc(Cc2nc3c(F)c(F)cc(F)c3s2)c2ccccc12
Show InChI InChI=1S/C18H11F3N2O2S/c19-11-6-12(20)18-17(16(11)21)22-14(26-18)5-9-7-23(8-15(24)25)13-4-2-1-3-10(9)13/h1-4,6-7H,5,8H2,(H,24,25)
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n/an/a 5n/an/an/an/an/an/a



Università di Modena e Reggio Emilia

Curated by ChEMBL


Assay Description
Inhibition of aldose reductase


Bioorg Med Chem 15: 7865-77 (2007)


Article DOI: 10.1016/j.bmc.2007.08.019
BindingDB Entry DOI: 10.7270/Q2QR4WV6
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


J Med Chem 35: 2155-62 (1992)


Article DOI: 10.1021/jm00090a002
BindingDB Entry DOI: 10.7270/Q2KK99RR
More data for this
Ligand-Target Pair
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM16634
PNG
(6-{[3-methyl-5-(trifluoromethyl)-1-benzofuran-2-]s...)
Show SMILES Cc1c(oc2ccc(cc12)C(F)(F)F)S(=O)(=O)c1ccc(=O)[nH]n1
Show InChI InChI=1S/C14H9F3N2O4S/c1-7-9-6-8(14(15,16)17)2-3-10(9)23-13(7)24(21,22)12-5-4-11(20)18-19-12/h2-6H,1H3,(H,18,20)
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n/an/a 5n/an/an/an/an/an/a



Pfizer Inc



Assay Description
The activity of the enzyme was determined spectrophotometrically by monitoring the change in absorbance at 340 nm, which is due to the disappearance ...


J Med Chem 48: 6326-39 (2005)


Article DOI: 10.1021/jm050462t
BindingDB Entry DOI: 10.7270/Q2RN363Z
More data for this
Ligand-Target Pair
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM50009759
PNG
(CHEMBL20518 | [3-(5-Chloro-7-fluoro-benzothiazol-2...)
Show SMILES OC(=O)Cc1nn(Cc2nc3cc(Cl)cc(F)c3s2)c(=O)c2ccccc12
Show InChI InChI=1S/C18H11ClFN3O3S/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/h1-6H,7-8H2,(H,24,25)
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Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibition of aldose reductase (aldo-keto reductase, AKR1B1) isolated from human placenta.


J Med Chem 34: 108-22 (1991)


Article DOI: 10.1021/jm00105a018
BindingDB Entry DOI: 10.7270/Q2513X6H
More data for this
Ligand-Target Pair
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM16469
PNG
(2-{3-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methy...)
Show SMILES OC(=O)Cn1cc(Cc2nc3c(F)c(F)cc(F)c3s2)c2ccccc12
Show InChI InChI=1S/C18H11F3N2O2S/c19-11-6-12(20)18-17(16(11)21)22-14(26-18)5-9-7-23(8-15(24)25)13-4-2-1-3-10(9)13/h1-4,6-7H,5,8H2,(H,24,25)
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n/an/a 5n/an/an/an/a6.637



The Institute for Diabetes Discovery



Assay Description
The activity of the test enzyme was determined spectrophotometrically by monitoring the change in absorbance at 340 nm, which is due to the disappear...


J Med Chem 48: 3141-52 (2005)


Article DOI: 10.1021/jm0492094
BindingDB Entry DOI: 10.7270/Q2J38QSN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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


J Med Chem 35: 2155-62 (1992)


Article DOI: 10.1021/jm00090a002
BindingDB Entry DOI: 10.7270/Q2KK99RR
More data for this
Ligand-Target Pair
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM50009774
PNG
(CHEMBL20161 | [3-(5,7-Dimethyl-benzothiazol-2-ylme...)
Show SMILES Cc1cc(C)c2sc(Cn3nc(CC(O)=O)c4ccccc4c3=O)nc2c1
Show InChI InChI=1S/C20H17N3O3S/c1-11-7-12(2)19-16(8-11)21-17(27-19)10-23-20(26)14-6-4-3-5-13(14)15(22-23)9-18(24)25/h3-8H,9-10H2,1-2H3,(H,24,25)
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n/an/a 5.90n/an/an/an/an/an/a



Pfizer Inc

Curated by ChEMBL


Assay Description
Inhibition of aldose reductase (aldo-keto reductase, AKR1B1) isolated from human placenta.


J Med Chem 34: 108-22 (1991)


Article DOI: 10.1021/jm00105a018
BindingDB Entry DOI: 10.7270/Q2513X6H
More data for this
Ligand-Target Pair
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM16491
PNG
(2-{7-methyl-3-[(4,5,7-trifluoro-1,3-benzothiazol-2...)
Show SMILES Cc1cccc2c(Cc3nc4c(F)c(F)cc(F)c4s3)cn(CC(O)=O)c12
Show InChI InChI=1S/C19H13F3N2O2S/c1-9-3-2-4-11-10(7-24(18(9)11)8-15(25)26)5-14-23-17-16(22)12(20)6-13(21)19(17)27-14/h2-4,6-7H,5,8H2,1H3,(H,25,26)
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n/an/a 6n/an/an/an/an/an/a



The Institute for Diabetes Discovery



Assay Description
The activity of the test enzyme was determined spectrophotometrically by monitoring the change in absorbance at 340 nm, which is due to the disappear...


J Med Chem 48: 3141-52 (2005)


Article DOI: 10.1021/jm0492094
BindingDB Entry DOI: 10.7270/Q2J38QSN
More data for this
Ligand-Target Pair
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM16239
PNG
(2-(5-chloro-2-{[(3-nitrophenyl)methyl]carbamoyl}ph...)
Show SMILES OC(=O)COc1cc(Cl)ccc1C(=O)NCc1cccc(c1)[N+]([O-])=O
Show InChI InChI=1S/C16H13ClN2O6/c17-11-4-5-13(14(7-11)25-9-15(20)21)16(22)18-8-10-2-1-3-12(6-10)19(23)24/h1-7H,8-9H2,(H,18,22)(H,20,21)
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n/an/a 6n/an/an/an/an/an/a



Università di Modena e Reggio Emilia

Curated by ChEMBL


Assay Description
Inhibition of aldose reductase


Bioorg Med Chem 15: 7865-77 (2007)


Article DOI: 10.1016/j.bmc.2007.08.019
BindingDB Entry DOI: 10.7270/Q2QR4WV6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldose reductase (AR)


(Homo sapiens (Human))
BDBM16636
PNG
(6-[(5-chloro-3-ethyl-1-benzofuran-2-)sulfonyl]-2,3...)
Show SMILES CCc1c(oc2ccc(Cl)cc12)S(=O)(=O)c1ccc(=O)[nH]n1
Show InChI InChI=1S/C14H11ClN2O4S/c1-2-9-10-7-8(15)3-4-11(10)21-14(9)22(19,20)13-6-5-12(18)16-17-13/h3-7H,2H2,1H3,(H,16,18)
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n/an/a 6n/an/an/an/an/an/a



Pfizer Inc



Assay Description
The activity of the enzyme was determined spectrophotometrically by monitoring the change in absorbance at 340 nm, which is due to the disappearance ...


J Med Chem 48: 6326-39 (2005)


Article DOI: 10.1021/jm050462t
BindingDB Entry DOI: 10.7270/Q2RN363Z
More data for this
Ligand-Target Pair
Aldose reductase


(Homo sapiens (Human))
BDBM50487376
PNG
(CHEMBL2260160)
Show SMILES Nc1cccc(\C=C2\SC(=O)NC2=O)c1
Show InChI InChI=1S/C10H8N2O2S/c11-7-3-1-2-6(4-7)5-8-9(13)12-10(14)15-8/h1-5H,11H2,(H,12,13,14)/b8-5+
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n/an/a 6.10n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of aldose reductase (unknown origin)


Citation and Details
More data for this
Ligand-Target Pair
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