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Compile Data Set for Download or QSAR

Found 45 hits with Last Name = 'moschini' and Initial = 'r'   
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 [K65Q]


(Bos taurus (Cattle))
BDBM50334181
PNG
(2-(4-oxo-5-(4-phenoxybenzylidene)-2-thioxothiazoli...)
Show SMILES OC(=O)CN1C(=S)S\C(=C/c2ccc(Oc3ccccc3)cc2)C1=O
Show InChI InChI=1S/C18H13NO4S2/c20-16(21)11-19-17(22)15(25-18(19)24)10-12-6-8-14(9-7-12)23-13-4-2-1-3-5-13/h1-10H,11H2,(H,20,21)/b15-10-
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n/an/a 110n/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Inhibition of bovine lens aldose reductase assessed as inhibition of NDAPH oxidation by non-linear regression analysis


Bioorg Med Chem Lett 21: 200-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.11.041
BindingDB Entry DOI: 10.7270/Q2ZP46C4
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member B1 [K65Q]


(Bos taurus (Cattle))
BDBM50149743
PNG
((Z)-2-(5-(3-(benzyloxy)benzylidene)-4-oxo-2-thioxo...)
Show SMILES OC(=O)CN1C(=S)S\C(=C/c2cccc(OCc3ccccc3)c2)C1=O
Show InChI InChI=1S/C19H15NO4S2/c21-17(22)11-20-18(23)16(26-19(20)25)10-14-7-4-8-15(9-14)24-12-13-5-2-1-3-6-13/h1-10H,11-12H2,(H,21,22)/b16-10-
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n/an/a 130n/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Inhibition of bovine lens aldose reductase assessed as inhibition of NDAPH oxidation by non-linear regression analysis


Bioorg Med Chem Lett 21: 200-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.11.041
BindingDB Entry DOI: 10.7270/Q2ZP46C4
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member B1


(Homo sapiens (Human))
BDBM50334174
PNG
(2-(2,4-dioxo-5-(3-phenoxybenzylidene)thiazolidin-3...)
Show SMILES OC(=O)CN1C(=O)S\C(=C/c2cccc(Oc3ccccc3)c2)C1=O
Show InChI InChI=1S/C18H13NO5S/c20-16(21)11-19-17(22)15(25-18(19)23)10-12-5-4-8-14(9-12)24-13-6-2-1-3-7-13/h1-10H,11H2,(H,20,21)/b15-10-
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n/an/a 130n/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Inhibition of aldose reductase


Bioorg Med Chem Lett 21: 200-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.11.041
BindingDB Entry DOI: 10.7270/Q2ZP46C4
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member B1 [K65Q]


(Bos taurus (Cattle))
BDBM50334182
PNG
(2-(5-(3-methoxybenzylidene)-4-oxo-2-thioxothiazoli...)
Show SMILES COc1cccc(\C=C2/SC(=S)N(CC(O)=O)C2=O)c1
Show InChI InChI=1S/C13H11NO4S2/c1-18-9-4-2-3-8(5-9)6-10-12(17)14(7-11(15)16)13(19)20-10/h2-6H,7H2,1H3,(H,15,16)/b10-6-
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n/an/a 150n/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Inhibition of bovine lens aldose reductase assessed as inhibition of NDAPH oxidation by non-linear regression analysis


Bioorg Med Chem Lett 21: 200-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.11.041
BindingDB Entry DOI: 10.7270/Q2ZP46C4
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member B1 [K65Q]


(Bos taurus (Cattle))
BDBM50049730
PNG
(2-(5-(2-methyl-3-phenylallylidene)-4-oxo-2-thioxot...)
Show SMILES C\C(\C=C1/SC(=S)N(CC(O)=O)C1=O)=C/c1ccccc1
Show InChI InChI=1S/C15H13NO3S2/c1-10(7-11-5-3-2-4-6-11)8-12-14(19)16(9-13(17)18)15(20)21-12/h2-8H,9H2,1H3,(H,17,18)/b10-7+,12-8-
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n/an/a 170n/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Inhibition of bovine lens aldose reductase assessed as inhibition of NDAPH oxidation by non-linear regression analysis


Bioorg Med Chem Lett 21: 200-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.11.041
BindingDB Entry DOI: 10.7270/Q2ZP46C4
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member B1 [K65Q]


(Bos taurus (Cattle))
BDBM50149769
PNG
((Z)-2-(5-(4-(benzyloxy)benzylidene)-4-oxo-2-thioxo...)
Show SMILES OC(=O)CN1C(=S)S\C(=C/c2ccc(OCc3ccccc3)cc2)C1=O
Show InChI InChI=1S/C19H15NO4S2/c21-17(22)11-20-18(23)16(26-19(20)25)10-13-6-8-15(9-7-13)24-12-14-4-2-1-3-5-14/h1-10H,11-12H2,(H,21,22)/b16-10-
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n/an/a 190n/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Inhibition of bovine lens aldose reductase assessed as inhibition of NDAPH oxidation by non-linear regression analysis


Bioorg Med Chem Lett 21: 200-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.11.041
BindingDB Entry DOI: 10.7270/Q2ZP46C4
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member B1


(Homo sapiens (Human))
BDBM50334176
PNG
(2-(5-(4-(benzyloxy)benzylidene)-2,4-dioxothiazolid...)
Show SMILES OC(=O)CN1C(=O)S\C(=C/c2ccc(OCc3ccccc3)cc2)C1=O
Show InChI InChI=1S/C19H15NO5S/c21-17(22)11-20-18(23)16(26-19(20)24)10-13-6-8-15(9-7-13)25-12-14-4-2-1-3-5-14/h1-10H,11-12H2,(H,21,22)/b16-10-
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n/an/a 280n/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Inhibition of aldose reductase


Bioorg Med Chem Lett 21: 200-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.11.041
BindingDB Entry DOI: 10.7270/Q2ZP46C4
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member B1 [K65Q]


(Bos taurus (Cattle))
BDBM50334180
PNG
(2-(4-oxo-5-(3-phenoxybenzylidene)-2-thioxothiazoli...)
Show SMILES OC(=O)CN1C(=S)S\C(=C/c2cccc(Oc3ccccc3)c2)C1=O
Show InChI InChI=1S/C18H13NO4S2/c20-16(21)11-19-17(22)15(25-18(19)24)10-12-5-4-8-14(9-12)23-13-6-2-1-3-7-13/h1-10H,11H2,(H,20,21)/b15-10-
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n/an/a 410n/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Inhibition of bovine lens aldose reductase assessed as inhibition of NDAPH oxidation by non-linear regression analysis


Bioorg Med Chem Lett 21: 200-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.11.041
BindingDB Entry DOI: 10.7270/Q2ZP46C4
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member B1


(Homo sapiens (Human))
BDBM50334177
PNG
(2-(5-(3-methoxybenzylidene)-2,4-dioxothiazolidin-3...)
Show SMILES COc1cccc(\C=C2/SC(=O)N(CC(O)=O)C2=O)c1
Show InChI InChI=1S/C13H11NO5S/c1-19-9-4-2-3-8(5-9)6-10-12(17)14(7-11(15)16)13(18)20-10/h2-6H,7H2,1H3,(H,15,16)/b10-6-
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n/an/a 480n/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Inhibition of aldose reductase


Bioorg Med Chem Lett 21: 200-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.11.041
BindingDB Entry DOI: 10.7270/Q2ZP46C4
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member B1


(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 820n/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Inhibition of aldose reductase


Bioorg Med Chem Lett 21: 200-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.11.041
BindingDB Entry DOI: 10.7270/Q2ZP46C4
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member B1 [K65Q]


(Bos taurus (Cattle))
BDBM50334185
PNG
(5-(3-(benzyloxy)benzylidene)-2-thioxothiazolidin-4...)
Show SMILES O=C1NC(=S)SC1=Cc1cccc(OCc2ccccc2)c1 |w:7.8|
Show InChI InChI=1S/C17H13NO2S2/c19-16-15(22-17(21)18-16)10-13-7-4-8-14(9-13)20-11-12-5-2-1-3-6-12/h1-10H,11H2,(H,18,19,21)
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n/an/a 1.08E+3n/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Inhibition of bovine lens aldose reductase assessed as inhibition of NDAPH oxidation by non-linear regression analysis


Bioorg Med Chem Lett 21: 200-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.11.041
BindingDB Entry DOI: 10.7270/Q2ZP46C4
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member B1 [K65Q]


(Bos taurus (Cattle))
BDBM50334184
PNG
(5-(4-phenoxybenzylidene)-2-thioxothiazolidin-4-one...)
Show SMILES SC1=NC(=O)C(S1)=Cc1ccc(Oc2ccccc2)cc1 |w:7.8,t:1|
Show InChI InChI=1S/C16H11NO2S2/c18-15-14(21-16(20)17-15)10-11-6-8-13(9-7-11)19-12-4-2-1-3-5-12/h1-10H,(H,17,18,20)
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n/an/a 1.10E+3n/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Inhibition of bovine lens aldose reductase assessed as inhibition of NDAPH oxidation by non-linear regression analysis


Bioorg Med Chem Lett 21: 200-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.11.041
BindingDB Entry DOI: 10.7270/Q2ZP46C4
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member B1 [K65Q]


(Bos taurus (Cattle))
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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n/an/a 2.00E+3n/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Inhibition of bovine lens aldose reductase


Bioorg Med Chem 18: 4049-55 (2010)


Article DOI: 10.1016/j.bmc.2010.04.016
BindingDB Entry DOI: 10.7270/Q2RN38VN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldo-keto reductase family 1 member B1 [K65Q]


(Bos taurus (Cattle))
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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n/an/a 2.00E+3n/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Inhibition of bovine lens aldose reductase assessed as inhibition of NDAPH oxidation by non-linear regression analysis


Bioorg Med Chem Lett 21: 200-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.11.041
BindingDB Entry DOI: 10.7270/Q2ZP46C4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldo-keto reductase family 1 member B1 [K65Q]


(Bos taurus (Cattle))
BDBM50274894
PNG
((Z)-5-(Naphthalen-1'-ylmethylene)-2-thioxothiazoli...)
Show SMILES SC1=NC(=O)C(S1)=Cc1cccc2ccccc12 |w:7.8,t:1|
Show InChI InChI=1S/C14H9NOS2/c16-13-12(18-14(17)15-13)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-8H,(H,15,16,17)
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n/an/a 2.27E+3n/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Inhibition of bovine lens aldose reductase assessed as inhibition of NDAPH oxidation by non-linear regression analysis


Bioorg Med Chem Lett 21: 200-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.11.041
BindingDB Entry DOI: 10.7270/Q2ZP46C4
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member B1 [K65Q]


(Bos taurus (Cattle))
BDBM50202147
PNG
(5-(3-phenoxybenzylidene)-2-thioxothiazolidin-4-one...)
Show SMILES SC1=NC(=O)C(S1)=Cc1cccc(Oc2ccccc2)c1 |w:7.8,t:1|
Show InChI InChI=1S/C16H11NO2S2/c18-15-14(21-16(20)17-15)10-11-5-4-8-13(9-11)19-12-6-2-1-3-7-12/h1-10H,(H,17,18,20)
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n/an/a 2.94E+3n/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Inhibition of bovine lens aldose reductase assessed as inhibition of NDAPH oxidation by non-linear regression analysis


Bioorg Med Chem Lett 21: 200-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.11.041
BindingDB Entry DOI: 10.7270/Q2ZP46C4
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member B1 [K65Q]


(Bos taurus (Cattle))
BDBM50320782
PNG
((Z)-5-[(4-Hydroxyphenyl)methylidene]-3-(3,3,3-trif...)
Show SMILES Oc1ccc(\C=C2/SC(=O)N(CC(=O)C(F)(F)F)C2=O)cc1
Show InChI InChI=1S/C13H8F3NO4S/c14-13(15,16)10(19)6-17-11(20)9(22-12(17)21)5-7-1-3-8(18)4-2-7/h1-5,18H,6H2/b9-5-
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n/an/a 3.00E+3n/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Inhibition of bovine lens aldose reductase


Bioorg Med Chem 18: 4049-55 (2010)


Article DOI: 10.1016/j.bmc.2010.04.016
BindingDB Entry DOI: 10.7270/Q2RN38VN
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member B1 [K65Q]


(Bos taurus (Cattle))
BDBM50320788
PNG
((Z)-5-(4-hydroxybenzylidene)-3-(3,3,3-trifluoro-2,...)
Show SMILES Oc1ccc(\C=C2/SC(=O)N(CC(O)(O)C(F)(F)F)C2=O)cc1
Show InChI InChI=1S/C13H10F3NO5S/c14-13(15,16)12(21,22)6-17-10(19)9(23-11(17)20)5-7-1-3-8(18)4-2-7/h1-5,18,21-22H,6H2/b9-5-
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n/an/a 3.00E+3n/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Inhibition of bovine lens aldose reductase


Bioorg Med Chem 18: 4049-55 (2010)


Article DOI: 10.1016/j.bmc.2010.04.016
BindingDB Entry DOI: 10.7270/Q2RN38VN
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member B1 [K65Q]


(Bos taurus (Cattle))
BDBM50247599
PNG
((Z)-5-(4'-Hydroxybenzylidene)-2-thioxothiazolidin-...)
Show SMILES Oc1ccc(C=C2SC(S)=NC2=O)cc1 |w:5.4,c:9|
Show InChI InChI=1S/C10H7NO2S2/c12-7-3-1-6(2-4-7)5-8-9(13)11-10(14)15-8/h1-5,12H,(H,11,13,14)
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n/an/a 4.55E+3n/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Inhibition of bovine lens aldose reductase assessed as inhibition of NDAPH oxidation by non-linear regression analysis


Bioorg Med Chem Lett 21: 200-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.11.041
BindingDB Entry DOI: 10.7270/Q2ZP46C4
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member B1 [K65Q]


(Bos taurus (Cattle))
BDBM50241157
PNG
((Z)-5-(4'-Methoxybenzylidene)-2-thioxothiazolidin-...)
Show SMILES COc1ccc(C=C2SC(S)=NC2=O)cc1 |w:6.5,c:10|
Show InChI InChI=1S/C11H9NO2S2/c1-14-8-4-2-7(3-5-8)6-9-10(13)12-11(15)16-9/h2-6H,1H3,(H,12,13,15)
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n/an/a 5.23E+3n/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Inhibition of bovine lens aldose reductase assessed as inhibition of NDAPH oxidation by non-linear regression analysis


Bioorg Med Chem Lett 21: 200-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.11.041
BindingDB Entry DOI: 10.7270/Q2ZP46C4
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member B1


(Homo sapiens (Human))
BDBM50334178
PNG
(5-(3-phenoxybenzylidene)thiazolidine-2,4-dione | C...)
Show SMILES OC1=NC(=O)C(S1)=Cc1cccc(Oc2ccccc2)c1 |w:7.8,t:1|
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)
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n/an/a 6.14E+3n/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Inhibition of aldose reductase


Bioorg Med Chem Lett 21: 200-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.11.041
BindingDB Entry DOI: 10.7270/Q2ZP46C4
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member B1 [K65Q]


(Bos taurus (Cattle))
BDBM50241489
PNG
((Z)-5-(3'-Methoxybenzylidene)-2-thioxothiazolidin-...)
Show SMILES COc1cccc(C=C2SC(S)=NC2=O)c1 |w:7.6,c:11|
Show InChI InChI=1S/C11H9NO2S2/c1-14-8-4-2-3-7(5-8)6-9-10(13)12-11(15)16-9/h2-6H,1H3,(H,12,13,15)
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n/an/a 6.24E+3n/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Inhibition of bovine lens aldose reductase assessed as inhibition of NDAPH oxidation by non-linear regression analysis


Bioorg Med Chem Lett 21: 200-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.11.041
BindingDB Entry DOI: 10.7270/Q2ZP46C4
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member B1 [K65Q]


(Bos taurus (Cattle))
BDBM50320777
PNG
((Z)-5-[(4-Phenoxyphenyl)methylidene]-3-(3,3,3-trif...)
Show SMILES FC(F)(F)C(=O)CN1C(=O)S\C(=C/c2ccc(Oc3ccccc3)cc2)C1=O
Show InChI InChI=1S/C19H12F3NO4S/c20-19(21,22)16(24)11-23-17(25)15(28-18(23)26)10-12-6-8-14(9-7-12)27-13-4-2-1-3-5-13/h1-10H,11H2/b15-10-
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n/an/a 8.30E+3n/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Inhibition of bovine lens aldose reductase


Bioorg Med Chem 18: 4049-55 (2010)


Article DOI: 10.1016/j.bmc.2010.04.016
BindingDB Entry DOI: 10.7270/Q2RN38VN
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member B1 [K65Q]


(Bos taurus (Cattle))
BDBM50320783
PNG
((Z)-5-(4-phenoxybenzylidene)-3-(3,3,3-trifluoro-2,...)
Show SMILES OC(O)(CN1C(=O)S\C(=C/c2ccc(Oc3ccccc3)cc2)C1=O)C(F)(F)F
Show InChI InChI=1S/C19H14F3NO5S/c20-19(21,22)18(26,27)11-23-16(24)15(29-17(23)25)10-12-6-8-14(9-7-12)28-13-4-2-1-3-5-13/h1-10,26-27H,11H2/b15-10-
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n/an/a 8.30E+3n/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Inhibition of bovine lens aldose reductase


Bioorg Med Chem 18: 4049-55 (2010)


Article DOI: 10.1016/j.bmc.2010.04.016
BindingDB Entry DOI: 10.7270/Q2RN38VN
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member B1


(Homo sapiens (Human))
BDBM60579
PNG
((5Z)-5-(4-hydroxybenzylidene)thiazolidine-2,4-quin...)
Show SMILES Oc1ccc(\C=C2/SC(=O)NC2=O)cc1
Show InChI InChI=1S/C10H7NO3S/c12-7-3-1-6(2-4-7)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 8.96E+3n/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Inhibition of aldose reductase


Bioorg Med Chem Lett 21: 200-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.11.041
BindingDB Entry DOI: 10.7270/Q2ZP46C4
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member B1 [K65Q]


(Bos taurus (Cattle))
BDBM50320778
PNG
((Z)-5-[(4-Benzyloxyphenyl)methylidene]-3-(3,3,3-tr...)
Show SMILES FC(F)(F)C(=O)CN1C(=O)S\C(=C/c2ccc(OCc3ccccc3)cc2)C1=O
Show InChI InChI=1S/C20H14F3NO4S/c21-20(22,23)17(25)11-24-18(26)16(29-19(24)27)10-13-6-8-15(9-7-13)28-12-14-4-2-1-3-5-14/h1-10H,11-12H2/b16-10-
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n/an/a>9.00E+3n/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Inhibition of bovine lens aldose reductase


Bioorg Med Chem 18: 4049-55 (2010)


Article DOI: 10.1016/j.bmc.2010.04.016
BindingDB Entry DOI: 10.7270/Q2RN38VN
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member B1 [K65Q]


(Bos taurus (Cattle))
BDBM50320784
PNG
((Z)-5-(4-(benzyloxy)benzylidene)-3-(3,3,3-trifluor...)
Show SMILES OC(O)(CN1C(=O)S\C(=C/c2ccc(OCc3ccccc3)cc2)C1=O)C(F)(F)F
Show InChI InChI=1S/C20H16F3NO5S/c21-20(22,23)19(27,28)12-24-17(25)16(30-18(24)26)10-13-6-8-15(9-7-13)29-11-14-4-2-1-3-5-14/h1-10,27-28H,11-12H2/b16-10-
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n/an/a>9.00E+3n/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Inhibition of bovine lens aldose reductase


Bioorg Med Chem 18: 4049-55 (2010)


Article DOI: 10.1016/j.bmc.2010.04.016
BindingDB Entry DOI: 10.7270/Q2RN38VN
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member B1


(Homo sapiens (Human))
BDBM50334179
PNG
(5-(naphthalen-1-ylmethylene)thiazolidine-2,4-dione...)
Show SMILES O=C1NC(=O)\C(S1)=C\c1cccc2ccccc12
Show InChI InChI=1S/C14H9NO2S/c16-13-12(18-14(17)15-13)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-8H,(H,15,16,17)/b12-8-
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n/an/a 1.07E+4n/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Inhibition of aldose reductase


Bioorg Med Chem Lett 21: 200-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.11.041
BindingDB Entry DOI: 10.7270/Q2ZP46C4
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member B1 [K65Q]


(Bos taurus (Cattle))
BDBM50320787
PNG
((Z)-5-(3-hydroxybenzylidene)-3-(3,3,3-trifluoro-2,...)
Show SMILES Oc1cccc(\C=C2/SC(=O)N(CC(O)(O)C(F)(F)F)C2=O)c1
Show InChI InChI=1S/C13H10F3NO5S/c14-13(15,16)12(21,22)6-17-10(19)9(23-11(17)20)5-7-2-1-3-8(18)4-7/h1-5,18,21-22H,6H2/b9-5-
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n/an/a 1.23E+4n/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Inhibition of bovine lens aldose reductase


Bioorg Med Chem 18: 4049-55 (2010)


Article DOI: 10.1016/j.bmc.2010.04.016
BindingDB Entry DOI: 10.7270/Q2RN38VN
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member B1 [K65Q]


(Bos taurus (Cattle))
BDBM50320781
PNG
((Z)-5-[(3-Hydroxyphenyl)methylidene]-3-(3,3,3-trif...)
Show SMILES Oc1cccc(\C=C2/SC(=O)N(CC(=O)C(F)(F)F)C2=O)c1
Show InChI InChI=1S/C13H8F3NO4S/c14-13(15,16)10(19)6-17-11(20)9(22-12(17)21)5-7-2-1-3-8(18)4-7/h1-5,18H,6H2/b9-5-
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n/an/a 1.23E+4n/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Inhibition of bovine lens aldose reductase


Bioorg Med Chem 18: 4049-55 (2010)


Article DOI: 10.1016/j.bmc.2010.04.016
BindingDB Entry DOI: 10.7270/Q2RN38VN
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member B1


(Homo sapiens (Human))
BDBM26634
PNG
((5Z)-5-[(3-methoxyphenyl)methylidene]-1,3-thiazoli...)
Show SMILES COc1cccc(C=C2SC(O)=NC2=O)c1 |w:7.6,c:11|
Show InChI InChI=1S/C11H9NO3S/c1-15-8-4-2-3-7(5-8)6-9-10(13)12-11(14)16-9/h2-6H,1H3,(H,12,13,14)
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n/an/a 1.33E+4n/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Inhibition of aldose reductase


Bioorg Med Chem Lett 21: 200-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.11.041
BindingDB Entry DOI: 10.7270/Q2ZP46C4
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member B1


(Rattus norvegicus)
BDBM50237631
PNG
(CHEMBL4104131)
Show SMILES On1cc(cn1)-n1cc(cc1C(=O)C(F)(F)F)C(=O)c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C22H14F3N3O3/c23-22(24,25)21(30)19-10-17(12-27(19)18-11-26-28(31)13-18)20(29)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h1-13,31H
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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 Wistar rat kidney ALR1 assessed as reduction in NADPH oxidation using D-glycuronate as substrate by UV-visible spectrophotometric metho...


Eur J Med Chem 130: 328-335 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.053
BindingDB Entry DOI: 10.7270/Q2PR7Z7S
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member B1 [K65Q]


(Bos taurus (Cattle))
BDBM50320780
PNG
((Z)-5-[(4-Methoxyphenyl)methylidene]-3-(3,3,3-trif...)
Show SMILES COc1ccc(\C=C2/SC(=O)N(CC(=O)C(F)(F)F)C2=O)cc1
Show InChI InChI=1S/C14H10F3NO4S/c1-22-9-4-2-8(3-5-9)6-10-12(20)18(13(21)23-10)7-11(19)14(15,16)17/h2-6H,7H2,1H3/b10-6-
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n/an/a 1.74E+4n/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Inhibition of bovine lens aldose reductase


Bioorg Med Chem 18: 4049-55 (2010)


Article DOI: 10.1016/j.bmc.2010.04.016
BindingDB Entry DOI: 10.7270/Q2RN38VN
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member B1 [K65Q]


(Bos taurus (Cattle))
BDBM50320786
PNG
((Z)-5-(4-methoxybenzylidene)-3-(3,3,3-trifluoro-2,...)
Show SMILES COc1ccc(\C=C2/SC(=O)N(CC(O)(O)C(F)(F)F)C2=O)cc1
Show InChI InChI=1S/C14H12F3NO5S/c1-23-9-4-2-8(3-5-9)6-10-11(19)18(12(20)24-10)7-13(21,22)14(15,16)17/h2-6,21-22H,7H2,1H3/b10-6-
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n/an/a 1.74E+4n/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Inhibition of bovine lens aldose reductase


Bioorg Med Chem 18: 4049-55 (2010)


Article DOI: 10.1016/j.bmc.2010.04.016
BindingDB Entry DOI: 10.7270/Q2RN38VN
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member B1 [K65Q]


(Bos taurus (Cattle))
BDBM50320779
PNG
((Z)-5-[(3-Methoxyphenyl)methylidene]-3-(3,3,3-trif...)
Show SMILES COc1cccc(\C=C2/SC(=O)N(CC(=O)C(F)(F)F)C2=O)c1
Show InChI InChI=1S/C14H10F3NO4S/c1-22-9-4-2-3-8(5-9)6-10-12(20)18(13(21)23-10)7-11(19)14(15,16)17/h2-6H,7H2,1H3/b10-6-
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n/an/a 2.33E+4n/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Inhibition of bovine lens aldose reductase


Bioorg Med Chem 18: 4049-55 (2010)


Article DOI: 10.1016/j.bmc.2010.04.016
BindingDB Entry DOI: 10.7270/Q2RN38VN
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member B1 [K65Q]


(Bos taurus (Cattle))
BDBM50320785
PNG
((Z)-5-(3-methoxybenzylidene)-3-(3,3,3-trifluoro-2,...)
Show SMILES COc1cccc(\C=C2/SC(=O)N(CC(O)(O)C(F)(F)F)C2=O)c1
Show InChI InChI=1S/C14H12F3NO5S/c1-23-9-4-2-3-8(5-9)6-10-11(19)18(12(20)24-10)7-13(21,22)14(15,16)17/h2-6,21-22H,7H2,1H3/b10-6-
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n/an/a 2.33E+4n/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Inhibition of bovine lens aldose reductase


Bioorg Med Chem 18: 4049-55 (2010)


Article DOI: 10.1016/j.bmc.2010.04.016
BindingDB Entry DOI: 10.7270/Q2RN38VN
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member B1


(Rattus norvegicus)
BDBM50237633
PNG
(CHEMBL4090580)
Show SMILES COc1cccc(c1)C(=O)c1cc(C(=O)C(F)(F)F)n(c1)-c1cnn(O)c1
Show InChI InChI=1S/C17H12F3N3O4/c1-27-13-4-2-3-10(5-13)15(24)11-6-14(16(25)17(18,19)20)22(8-11)12-7-21-23(26)9-12/h2-9,26H,1H3
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n/an/a 2.37E+4n/an/an/an/an/an/a



Aristotle University of Thessaloniki

Curated by ChEMBL


Assay Description
Inhibition of Wistar rat kidney ALR1 assessed as reduction in NADPH oxidation using D-glycuronate as substrate by UV-visible spectrophotometric metho...


Eur J Med Chem 130: 328-335 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.053
BindingDB Entry DOI: 10.7270/Q2PR7Z7S
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member B1


(Rattus norvegicus)
BDBM50237634
PNG
(CHEMBL4062614)
Show SMILES CSc1ccc(cc1)C(=O)c1cc(C(=O)C(F)(F)F)n(c1)-c1cnn(O)c1
Show InChI InChI=1S/C17H12F3N3O3S/c1-27-13-4-2-10(3-5-13)15(24)11-6-14(16(25)17(18,19)20)22(8-11)12-7-21-23(26)9-12/h2-9,26H,1H3
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n/an/a 2.80E+4n/an/an/an/an/an/a



Aristotle University of Thessaloniki

Curated by ChEMBL


Assay Description
Effective concentration for cAMP accumulation relative to alpha-MSH at human MC4R


Eur J Med Chem 130: 328-335 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.053
BindingDB Entry DOI: 10.7270/Q2PR7Z7S
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member B1


(Rattus norvegicus)
BDBM50237630
PNG
(CHEMBL4086221)
Show SMILES COc1ccc(cc1)C(=O)c1cc(C(=O)C(F)(F)F)n(c1)-c1cnn(O)c1
Show InChI InChI=1S/C17H12F3N3O4/c1-27-13-4-2-10(3-5-13)15(24)11-6-14(16(25)17(18,19)20)22(8-11)12-7-21-23(26)9-12/h2-9,26H,1H3
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n/an/a 3.42E+4n/an/an/an/an/an/a



Aristotle University of Thessaloniki

Curated by ChEMBL


Assay Description
Concentration required to inhibit binding of [125I]-NDP-alpha-MSH from membranes prepared from CHO cells expressing human melanocortin subtype-4-rece...


Eur J Med Chem 130: 328-335 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.053
BindingDB Entry DOI: 10.7270/Q2PR7Z7S
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member B1


(Homo sapiens (Human))
BDBM26632
PNG
((5Z)-5-[(4-methoxyphenyl)methylidene]-1,3-thiazoli...)
Show SMILES COc1ccc(C=C2SC(O)=NC2=O)cc1 |w:6.5,c:10|
Show InChI InChI=1S/C11H9NO3S/c1-15-8-4-2-7(3-5-8)6-9-10(13)12-11(14)16-9/h2-6H,1H3,(H,12,13,14)
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n/an/a 4.08E+4n/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Inhibition of aldose reductase


Bioorg Med Chem Lett 21: 200-3 (2010)


Article DOI: 10.1016/j.bmcl.2010.11.041
BindingDB Entry DOI: 10.7270/Q2ZP46C4
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member B1


(Rattus norvegicus)
BDBM50237632
PNG
(CHEMBL4096393)
Show SMILES On1cc(cn1)-n1cc(cc1C(=O)C(F)(F)F)C(=O)c1cccc(F)c1
Show InChI InChI=1S/C16H9F4N3O3/c17-11-3-1-2-9(4-11)14(24)10-5-13(15(25)16(18,19)20)22(7-10)12-6-21-23(26)8-12/h1-8,26H
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n/an/a 4.23E+4n/an/an/an/an/an/a



Aristotle University of Thessaloniki

Curated by ChEMBL


Assay Description
Inhibition of Wistar rat kidney ALR1 assessed as reduction in NADPH oxidation using D-glycuronate as substrate by UV-visible spectrophotometric metho...


Eur J Med Chem 130: 328-335 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.053
BindingDB Entry DOI: 10.7270/Q2PR7Z7S
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member B1


(Rattus norvegicus)
BDBM50003616
PNG
(2-n-propyl-n-valeric acid | CHEMBL109 | DPA | Di-n...)
Show SMILES CCCC(CCC)C(O)=O
Show InChI InChI=1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)
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PubMed
n/an/a 5.61E+4n/an/an/an/an/an/a



Aristotle University of Thessaloniki

Curated by ChEMBL


Assay Description
Inhibition of Wistar rat kidney ALR1 assessed as reduction in NADPH oxidation using D-glycuronate as substrate by UV-visible spectrophotometric metho...


Eur J Med Chem 130: 328-335 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.053
BindingDB Entry DOI: 10.7270/Q2PR7Z7S
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member B1


(Rattus norvegicus)
BDBM50237636
PNG
(CHEMBL4078350)
Show SMILES On1cc(cn1)-n1cc(cc1C(=O)C(F)(F)F)C(=O)c1ccc(F)cc1
Show InChI InChI=1S/C16H9F4N3O3/c17-11-3-1-9(2-4-11)14(24)10-5-13(15(25)16(18,19)20)22(7-10)12-6-21-23(26)8-12/h1-8,26H
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n/an/a 6.71E+4n/an/an/an/an/an/a



Aristotle University of Thessaloniki

Curated by ChEMBL


Assay Description
Inhibition of Wistar rat kidney ALR1 assessed as reduction in NADPH oxidation using D-glycuronate as substrate by UV-visible spectrophotometric metho...


Eur J Med Chem 130: 328-335 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.053
BindingDB Entry DOI: 10.7270/Q2PR7Z7S
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member B1


(Rattus norvegicus)
BDBM50237637
PNG
(CHEMBL4101013)
Show SMILES CS(=O)(=O)c1ccc(cc1)C(=O)c1cc(C(=O)C(F)(F)F)n(c1)-c1cnn(O)c1
Show InChI InChI=1S/C17H12F3N3O5S/c1-29(27,28)13-4-2-10(3-5-13)15(24)11-6-14(16(25)17(18,19)20)22(8-11)12-7-21-23(26)9-12/h2-9,26H,1H3
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n/an/a 7.28E+4n/an/an/an/an/an/a



Aristotle University of Thessaloniki

Curated by ChEMBL


Assay Description
Inhibition of Wistar rat kidney ALR1 assessed as reduction in NADPH oxidation using D-glycuronate as substrate by UV-visible spectrophotometric metho...


Eur J Med Chem 130: 328-335 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.053
BindingDB Entry DOI: 10.7270/Q2PR7Z7S
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member B1


(Rattus norvegicus)
BDBM50237635
PNG
(CHEMBL4066446)
Show SMILES On1cc(cn1)-n1cc(cc1C(=O)C(F)(F)F)C(=O)c1ccccc1
Show InChI InChI=1S/C16H10F3N3O3/c17-16(18,19)15(24)13-6-11(14(23)10-4-2-1-3-5-10)8-21(13)12-7-20-22(25)9-12/h1-9,25H
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n/an/a>1.00E+5n/an/an/an/an/an/a



Aristotle University of Thessaloniki

Curated by ChEMBL


Assay Description
Inhibition of Wistar rat kidney ALR1 assessed as reduction in NADPH oxidation using D-glycuronate as substrate by UV-visible spectrophotometric metho...


Eur J Med Chem 130: 328-335 (2017)


Article DOI: 10.1016/j.ejmech.2017.02.053
BindingDB Entry DOI: 10.7270/Q2PR7Z7S
More data for this
Ligand-Target Pair