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Compile Data Set for Download or QSAR

Found 20 hits with Last Name = 'amodeo' and Initial = 'p'   
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 (ALR2)


(Bos taurus (Cattle))
BDBM50016230
PNG
(CHEMBL3262478)
Show SMILES COc1cc(\C=C2/SC(=S)N(CC(O)=O)C2=O)ccc1OCC(N)=O
Show InChI InChI=1S/C15H14N2O6S2/c1-22-10-4-8(2-3-9(10)23-7-12(16)18)5-11-14(21)17(6-13(19)20)15(24)25-11/h2-5H,6-7H2,1H3,(H2,16,18)(H,19,20)/b11-5-
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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 aldose reductase assessed as oxidation of NADPH


Eur J Med Chem 81: 1-14 (2014)


Article DOI: 10.1016/j.ejmech.2014.05.003
BindingDB Entry DOI: 10.7270/Q2833TJC
More data for this
Ligand-Target Pair
Aldose reductase (ALR2)


(Bos taurus (Cattle))
BDBM50016232
PNG
(CHEMBL3262476)
Show SMILES NC(=O)COc1ccc(\C=C2/SC(=S)N(CC(O)=O)C2=O)cc1
Show InChI InChI=1S/C14H12N2O5S2/c15-11(17)7-21-9-3-1-8(2-4-9)5-10-13(20)16(6-12(18)19)14(22)23-10/h1-5H,6-7H2,(H2,15,17)(H,18,19)/b10-5-
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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 aldose reductase assessed as oxidation of NADPH


Eur J Med Chem 81: 1-14 (2014)


Article DOI: 10.1016/j.ejmech.2014.05.003
BindingDB Entry DOI: 10.7270/Q2833TJC
More data for this
Ligand-Target Pair
Aldose reductase (ALR2)


(Bos taurus (Cattle))
BDBM50016233
PNG
(CHEMBL3262475)
Show SMILES NC(=O)COc1cccc(\C=C2/SC(=S)N(CC(O)=O)C2=O)c1
Show InChI InChI=1S/C14H12N2O5S2/c15-11(17)7-21-9-3-1-2-8(4-9)5-10-13(20)16(6-12(18)19)14(22)23-10/h1-5H,6-7H2,(H2,15,17)(H,18,19)/b10-5-
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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 aldose reductase assessed as oxidation of NADPH


Eur J Med Chem 81: 1-14 (2014)


Article DOI: 10.1016/j.ejmech.2014.05.003
BindingDB Entry DOI: 10.7270/Q2833TJC
More data for this
Ligand-Target Pair
Aldose reductase (ALR2)


(Bos taurus (Cattle))
BDBM50016231
PNG
(CHEMBL3262477)
Show SMILES COc1ccc(\C=C2/SC(=S)N(CC(O)=O)C2=O)cc1OCC(N)=O
Show InChI InChI=1S/C15H14N2O6S2/c1-22-9-3-2-8(4-10(9)23-7-12(16)18)5-11-14(21)17(6-13(19)20)15(24)25-11/h2-5H,6-7H2,1H3,(H2,16,18)(H,19,20)/b11-5-
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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 aldose reductase assessed as oxidation of NADPH


Eur J Med Chem 81: 1-14 (2014)


Article DOI: 10.1016/j.ejmech.2014.05.003
BindingDB Entry DOI: 10.7270/Q2833TJC
More data for this
Ligand-Target Pair
Aldose reductase (ALR2)


(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 aldose reductase assessed as oxidation of NADPH


Eur J Med Chem 81: 1-14 (2014)


Article DOI: 10.1016/j.ejmech.2014.05.003
BindingDB Entry DOI: 10.7270/Q2833TJC
More data for this
Ligand-Target Pair
Aldose reductase (ALR2)


(Bos taurus (Cattle))
BDBM50016234
PNG
(CHEMBL3262474)
Show SMILES COc1cc(\C=C2/SC(=O)N(CC(O)=O)C2=O)ccc1OCC(N)=O
Show InChI InChI=1S/C15H14N2O7S/c1-23-10-4-8(2-3-9(10)24-7-12(16)18)5-11-14(21)17(6-13(19)20)15(22)25-11/h2-5H,6-7H2,1H3,(H2,16,18)(H,19,20)/b11-5-
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n/an/a 500n/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Inhibition of bovine aldose reductase assessed as oxidation of NADPH


Eur J Med Chem 81: 1-14 (2014)


Article DOI: 10.1016/j.ejmech.2014.05.003
BindingDB Entry DOI: 10.7270/Q2833TJC
More data for this
Ligand-Target Pair
Aldose reductase (ALR2)


(Bos taurus (Cattle))
BDBM50016235
PNG
(CHEMBL3262473)
Show SMILES COc1ccc(\C=C2/SC(=O)N(CC(O)=O)C2=O)cc1OCC(N)=O
Show InChI InChI=1S/C15H14N2O7S/c1-23-9-3-2-8(4-10(9)24-7-12(16)18)5-11-14(21)17(6-13(19)20)15(22)25-11/h2-5H,6-7H2,1H3,(H2,16,18)(H,19,20)/b11-5-
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n/an/a 520n/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Inhibition of bovine aldose reductase assessed as oxidation of NADPH


Eur J Med Chem 81: 1-14 (2014)


Article DOI: 10.1016/j.ejmech.2014.05.003
BindingDB Entry DOI: 10.7270/Q2833TJC
More data for this
Ligand-Target Pair
Aldose reductase (ALR2)


(Bos taurus (Cattle))
BDBM50016236
PNG
(CHEMBL3262472)
Show SMILES NC(=O)COc1ccc(\C=C2/SC(=O)N(CC(O)=O)C2=O)cc1
Show InChI InChI=1S/C14H12N2O6S/c15-11(17)7-22-9-3-1-8(2-4-9)5-10-13(20)16(6-12(18)19)14(21)23-10/h1-5H,6-7H2,(H2,15,17)(H,18,19)/b10-5-
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n/an/a 560n/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Inhibition of bovine aldose reductase assessed as oxidation of NADPH


Eur J Med Chem 81: 1-14 (2014)


Article DOI: 10.1016/j.ejmech.2014.05.003
BindingDB Entry DOI: 10.7270/Q2833TJC
More data for this
Ligand-Target Pair
Aldose reductase (ALR2)


(Bos taurus (Cattle))
BDBM50016237
PNG
(CHEMBL3262471)
Show SMILES NC(=O)COc1cccc(\C=C2/SC(=O)N(CC(O)=O)C2=O)c1
Show InChI InChI=1S/C14H12N2O6S/c15-11(17)7-22-9-3-1-2-8(4-9)5-10-13(20)16(6-12(18)19)14(21)23-10/h1-5H,6-7H2,(H2,15,17)(H,18,19)/b10-5-
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n/an/a 1.01E+3n/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Inhibition of bovine aldose reductase assessed as oxidation of NADPH


Eur J Med Chem 81: 1-14 (2014)


Article DOI: 10.1016/j.ejmech.2014.05.003
BindingDB Entry DOI: 10.7270/Q2833TJC
More data for this
Ligand-Target Pair
Aldose reductase (ALR2)


(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 aldose reductase assessed as oxidation of NADPH


Eur J Med Chem 81: 1-14 (2014)


Article DOI: 10.1016/j.ejmech.2014.05.003
BindingDB Entry DOI: 10.7270/Q2833TJC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldose reductase (ALR2)


(Bos taurus (Cattle))
BDBM50016240
PNG
(CHEMBL3262467)
Show SMILES NC(=O)COc1cccc(\C=C2/SC(=S)NC2=O)c1
Show InChI InChI=1S/C12H10N2O3S2/c13-10(15)6-17-8-3-1-2-7(4-8)5-9-11(16)14-12(18)19-9/h1-5H,6H2,(H2,13,15)(H,14,16,18)/b9-5-
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n/an/a 8.65E+3n/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Inhibition of bovine aldose reductase assessed as oxidation of NADPH


Eur J Med Chem 81: 1-14 (2014)


Article DOI: 10.1016/j.ejmech.2014.05.003
BindingDB Entry DOI: 10.7270/Q2833TJC
More data for this
Ligand-Target Pair
Aldose reductase (ALR2)


(Bos taurus (Cattle))
BDBM50016239
PNG
(CHEMBL3262469)
Show SMILES COc1ccc(\C=C2/SC(=S)NC2=O)cc1OCC(N)=O
Show InChI InChI=1S/C13H12N2O4S2/c1-18-8-3-2-7(4-9(8)19-6-11(14)16)5-10-12(17)15-13(20)21-10/h2-5H,6H2,1H3,(H2,14,16)(H,15,17,20)/b10-5-
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n/an/a 9.20E+3n/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Inhibition of bovine aldose reductase assessed as oxidation of NADPH


Eur J Med Chem 81: 1-14 (2014)


Article DOI: 10.1016/j.ejmech.2014.05.003
BindingDB Entry DOI: 10.7270/Q2833TJC
More data for this
Ligand-Target Pair
Aldose reductase (ALR2)


(Bos taurus (Cattle))
BDBM50016238
PNG
(CHEMBL3262470)
Show SMILES COc1cc(\C=C2/SC(=S)NC2=O)ccc1OCC(N)=O
Show InChI InChI=1S/C13H12N2O4S2/c1-18-9-4-7(2-3-8(9)19-6-11(14)16)5-10-12(17)15-13(20)21-10/h2-5H,6H2,1H3,(H2,14,16)(H,15,17,20)/b10-5-
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n/an/a 1.16E+4n/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Inhibition of bovine aldose reductase assessed as oxidation of NADPH


Eur J Med Chem 81: 1-14 (2014)


Article DOI: 10.1016/j.ejmech.2014.05.003
BindingDB Entry DOI: 10.7270/Q2833TJC
More data for this
Ligand-Target Pair
Aldose reductase (ALR2)


(Bos taurus (Cattle))
BDBM50016243
PNG
(CHEMBL3262463)
Show SMILES NC(=O)COc1cccc(\C=C2/SC(=O)NC2=O)c1
Show InChI InChI=1S/C12H10N2O4S/c13-10(15)6-18-8-3-1-2-7(4-8)5-9-11(16)14-12(17)19-9/h1-5H,6H2,(H2,13,15)(H,14,16,17)/b9-5-
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n/an/a 2.15E+4n/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Inhibition of bovine aldose reductase assessed as oxidation of NADPH


Eur J Med Chem 81: 1-14 (2014)


Article DOI: 10.1016/j.ejmech.2014.05.003
BindingDB Entry DOI: 10.7270/Q2833TJC
More data for this
Ligand-Target Pair
Aldose reductase (ALR2)


(Bos taurus (Cattle))
BDBM50016242
PNG
(CHEMBL3262465)
Show SMILES COc1ccc(\C=C2/SC(=O)NC2=O)cc1OCC(N)=O
Show InChI InChI=1S/C13H12N2O5S/c1-19-8-3-2-7(4-9(8)20-6-11(14)16)5-10-12(17)15-13(18)21-10/h2-5H,6H2,1H3,(H2,14,16)(H,15,17,18)/b10-5-
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n/an/a 2.26E+4n/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Inhibition of bovine aldose reductase assessed as oxidation of NADPH


Eur J Med Chem 81: 1-14 (2014)


Article DOI: 10.1016/j.ejmech.2014.05.003
BindingDB Entry DOI: 10.7270/Q2833TJC
More data for this
Ligand-Target Pair
Aldose reductase (ALR2)


(Bos taurus (Cattle))
BDBM50016241
PNG
(CHEMBL3262466)
Show SMILES COc1cc(\C=C2/SC(=O)NC2=O)ccc1OCC(N)=O
Show InChI InChI=1S/C13H12N2O5S/c1-19-9-4-7(2-3-8(9)20-6-11(14)16)5-10-12(17)15-13(18)21-10/h2-5H,6H2,1H3,(H2,14,16)(H,15,17,18)/b10-5-
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n/an/a 3.39E+4n/an/an/an/an/an/a



University of Messina

Curated by ChEMBL


Assay Description
Inhibition of bovine aldose reductase assessed as oxidation of NADPH


Eur J Med Chem 81: 1-14 (2014)


Article DOI: 10.1016/j.ejmech.2014.05.003
BindingDB Entry DOI: 10.7270/Q2833TJC
More data for this
Ligand-Target Pair
Carbonic Anhydrase VA


(Homo sapiens (Human))
BDBM10887
PNG
(Sulfamate 7 | Topiramate (TPM) | [(1R,2S,6S,9R)-4,...)
Show SMILES CC1(C)O[C@@H]2CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@H]3[C@@H]2O1 |r|
Show InChI InChI=1S/C12H21NO8S/c1-10(2)18-7-5-16-12(6-17-22(13,14)15)9(8(7)19-10)20-11(3,4)21-12/h7-9H,5-6H2,1-4H3,(H2,13,14,15)/t7-,8-,9+,12+/m1/s1
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n/an/an/a 25.4n/an/an/an/an/a



Istituto di Biostrutture e Bioimmagini-CNR

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 5A


Bioorg Med Chem 15: 4152-8 (2007)


Article DOI: 10.1016/j.bmc.2007.03.070
BindingDB Entry DOI: 10.7270/Q26W9BWN
More data for this
Ligand-Target Pair
Carbonic Anhydrase VA


(Homo sapiens (Human))
BDBM10888
PNG
(1,2-benzoxazol-3-ylmethanesulfonamide | CHEMBL750 ...)
Show SMILES NS(=O)(=O)Cc1noc2ccccc12
Show InChI InChI=1S/C8H8N2O3S/c9-14(11,12)5-7-6-3-1-2-4-8(6)13-10-7/h1-4H,5H2,(H2,9,11,12)
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n/an/an/a 20.6n/an/an/an/an/a



Istituto di Biostrutture e Bioimmagini-CNR

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 5A


Bioorg Med Chem 15: 4152-8 (2007)


Article DOI: 10.1016/j.bmc.2007.03.070
BindingDB Entry DOI: 10.7270/Q26W9BWN
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM10888
PNG
(1,2-benzoxazol-3-ylmethanesulfonamide | CHEMBL750 ...)
Show SMILES NS(=O)(=O)Cc1noc2ccccc12
Show InChI InChI=1S/C8H8N2O3S/c9-14(11,12)5-7-6-3-1-2-4-8(6)13-10-7/h1-4H,5H2,(H2,9,11,12)
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n/an/an/a 47.6n/an/an/an/an/a



Istituto di Biostrutture e Bioimmagini-CNR

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 2


Bioorg Med Chem 15: 4152-8 (2007)


Article DOI: 10.1016/j.bmc.2007.03.070
BindingDB Entry DOI: 10.7270/Q26W9BWN
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))
BDBM10887
PNG
(Sulfamate 7 | Topiramate (TPM) | [(1R,2S,6S,9R)-4,...)
Show SMILES CC1(C)O[C@@H]2CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@H]3[C@@H]2O1 |r|
Show InChI InChI=1S/C12H21NO8S/c1-10(2)18-7-5-16-12(6-17-22(13,14)15)9(8(7)19-10)20-11(3,4)21-12/h7-9H,5-6H2,1-4H3,(H2,13,14,15)/t7-,8-,9+,12+/m1/s1
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n/an/an/a 13.8n/an/an/an/an/a



Istituto di Biostrutture e Bioimmagini-CNR

Curated by ChEMBL


Assay Description
Inhibition of human carbonic anhydrase 2


Bioorg Med Chem 15: 4152-8 (2007)


Article DOI: 10.1016/j.bmc.2007.03.070
BindingDB Entry DOI: 10.7270/Q26W9BWN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)