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PubMed code 1956050

Compile data set for download or QSAR
Found 18 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))
BDBM50010449
PNG
(3,4,3',4'-Tetrahydroxy-5,5'-diisopropyl-7,7'-dimet...)
Show SMILES CC(C)c1c(O)c(O)c2C(=O)Oc3c(c(C)cc1c23)-c1c2OC(=O)c3c(O)c(O)c(C(C)C)c(cc1C)c23
Show InChI InChI=1S/C30H26O8/c1-9(2)15-13-7-11(5)17(27-19(13)21(29(35)37-27)25(33)23(15)31)18-12(6)8-14-16(10(3)4)24(32)26(34)22-20(14)28(18)38-30(22)36/h7-10,31-34H,1-6H3
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150n/an/an/an/an/an/an/an/a



University of New Mexico School of Medicine

Curated by ChEMBL


Assay Description
The compound was tested for inhibitory activity against aldose reductase from human placenta


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


(Homo sapiens (Human))
BDBM50010436
PNG
(6,7,6',7'-Tetrahydroxy-5,5'-diisopropyl-1,1'-dimet...)
Show SMILES COc1c(c(C)cc2c(C(C)C)c(O)c(O)c(C=O)c12)-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=O)c2c1OC
Show InChI InChI=1S/C32H34O8/c1-13(2)21-17-9-15(5)23(31(39-7)25(17)19(11-33)27(35)29(21)37)24-16(6)10-18-22(14(3)4)30(38)28(36)20(12-34)26(18)32(24)40-8/h9-14,35-38H,1-8H3
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310n/an/an/an/an/an/an/an/a



University of New Mexico School of Medicine

Curated by ChEMBL


Assay Description
The compound was tested for inhibitory activity against aldose reductase from human placenta


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


(Homo sapiens (Human))
BDBM23223
PNG
(7-[8-formyl-1,6,7-trihydroxy-3-methyl-5-(propan-2-...)
Show SMILES CC(C)c1c(O)c(O)c(C=O)c2c(O)c(c(C)cc12)-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=O)c2c1O
Show InChI InChI=1S/C30H30O8/c1-11(2)19-15-7-13(5)21(27(35)23(15)17(9-31)25(33)29(19)37)22-14(6)8-16-20(12(3)4)30(38)26(34)18(10-32)24(16)28(22)36/h7-12,33-38H,1-6H3
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500n/an/an/an/an/an/an/an/a



University of New Mexico School of Medicine

Curated by ChEMBL


Assay Description
The compound was tested for inhibitory activity against Aldose reductase from human placenta


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


(Homo sapiens (Human))
BDBM50010451
PNG
(But-2-enoic acid 1'-but-2-enoyloxy-8,8'-dicyano-6,...)
Show SMILES C\C=C\C(=O)Oc1c(c(C)cc2c(C(C)C)c(O)c(O)c(C#N)c12)-c1c(C)cc2c(C(C)C)c(O)c(O)c(C#N)c2c1OC(=O)\C=C\C
Show InChI InChI=1S/C38H36N2O8/c1-9-11-25(41)47-37-29(19(7)13-21-27(17(3)4)35(45)33(43)23(15-39)31(21)37)30-20(8)14-22-28(18(5)6)36(46)34(44)24(16-40)32(22)38(30)48-26(42)12-10-2/h9-14,17-18,43-46H,1-8H3/b11-9+,12-10+
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1.30E+3n/an/an/an/an/an/an/an/a



University of New Mexico School of Medicine

Curated by ChEMBL


Assay Description
The compound was tested for inhibitory activity against Aldose reductase from human placenta


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


(Homo sapiens (Human))
BDBM50010446
PNG
(1,7,1',7'-Tetrahydroxy-5,5'-diisopropyl-6,6'-dimet...)
Show SMILES COc1c(O)c(C=O)c2c(O)c(c(C)cc2c1C(C)C)-c1c(C)cc2c(C(C)C)c(OC)c(O)c(C=O)c2c1O
Show InChI InChI=1S/C32H34O8/c1-13(2)21-17-9-15(5)23(29(37)25(17)19(11-33)27(35)31(21)39-7)24-16(6)10-18-22(14(3)4)32(40-8)28(36)20(12-34)26(18)30(24)38/h9-14,35-38H,1-8H3
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1.50E+3n/an/an/an/an/an/an/an/a



University of New Mexico School of Medicine

Curated by ChEMBL


Assay Description
The compound was tested for inhibitory activity against Aldose reductase from human placenta


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


(Homo sapiens (Human))
BDBM50010437
PNG
(2,2-Dimethyl-propionic acid 8,8'-dicyano-1'-(2,2-d...)
Show SMILES CC(C)c1c(O)c(O)c(C#N)c2c(OC(=O)C(C)(C)C)c(c(C)cc12)-c1c(C)cc2c(C(C)C)c(O)c(O)c(C#N)c2c1OC(=O)C(C)(C)C
Show InChI InChI=1S/C40H44N2O8/c1-17(2)25-21-13-19(5)27(35(49-37(47)39(7,8)9)29(21)23(15-41)31(43)33(25)45)28-20(6)14-22-26(18(3)4)34(46)32(44)24(16-42)30(22)36(28)50-38(48)40(10,11)12/h13-14,17-18,43-46H,1-12H3
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2.50E+3n/an/an/an/an/an/an/an/a



University of New Mexico School of Medicine

Curated by ChEMBL


Assay Description
The compound was tested for inhibitory activity against Aldose reductase from human placenta


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


(Homo sapiens (Human))
BDBM50010450
PNG
(6,7,6',7'-Tetrahydroxy-5,5'-diisopropyl-1,1'-dimet...)
Show SMILES COc1c(c(C)cc2c(C(C)C)c(O)c(O)c(C#N)c12)-c1c(C)cc2c(C(C)C)c(O)c(O)c(C#N)c2c1OC
Show InChI InChI=1S/C32H32N2O6/c1-13(2)21-17-9-15(5)23(31(39-7)25(17)19(11-33)27(35)29(21)37)24-16(6)10-18-22(14(3)4)30(38)28(36)20(12-34)26(18)32(24)40-8/h9-10,13-14,35-38H,1-8H3
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2.80E+3n/an/an/an/an/an/an/an/a



University of New Mexico School of Medicine

Curated by ChEMBL


Assay Description
The compound was tested for inhibitory activity against Aldose reductase from human placenta


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


(Homo sapiens (Human))
BDBM50010440
PNG
(CHEMBL326383 | Hexanoic acid 8,8'-dicyano-1'-hexan...)
Show SMILES CCCCCC(=O)Oc1c(c(C)cc2c(C(C)C)c(O)c(O)c(C#N)c12)-c1c(C)cc2c(C(C)C)c(O)c(O)c(C#N)c2c1OC(=O)CCCCC
Show InChI InChI=1S/C42H48N2O8/c1-9-11-13-15-29(45)51-41-33(23(7)17-25-31(21(3)4)39(49)37(47)27(19-43)35(25)41)34-24(8)18-26-32(22(5)6)40(50)38(48)28(20-44)36(26)42(34)52-30(46)16-14-12-10-2/h17-18,21-22,47-50H,9-16H2,1-8H3
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3.10E+3n/an/an/an/an/an/an/an/a



University of New Mexico School of Medicine

Curated by ChEMBL


Assay Description
The compound was tested for inhibitory activity against aldose reductase from human placenta


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


(Homo sapiens (Human))
BDBM50010447
PNG
(8,8'-Bis-hydroxymethyl-5,5'-diisopropyl-1,1'-dimet...)
Show SMILES COc1c(c(C)cc2c(C(C)C)c(O)c(O)c(CO)c12)-c1c(C)cc2c(C(C)C)c(O)c(O)c(CO)c2c1OC
Show InChI InChI=1S/C32H38O8/c1-13(2)21-17-9-15(5)23(31(39-7)25(17)19(11-33)27(35)29(21)37)24-16(6)10-18-22(14(3)4)30(38)28(36)20(12-34)26(18)32(24)40-8/h9-10,13-14,33-38H,11-12H2,1-8H3
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4.30E+3n/an/an/an/an/an/an/an/a



University of New Mexico School of Medicine

Curated by ChEMBL


Assay Description
The compound was tested for inhibitory activity against Aldose reductase from human placenta


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


(Homo sapiens (Human))
BDBM50010444
PNG
(CHEMBL52639 | Pentanoic acid 8,8'-dicyano-6,7,6',7...)
Show SMILES CCCCC(=O)Oc1c(c(C)cc2c(C(C)C)c(O)c(O)c(C#N)c12)-c1c(C)cc2c(C(C)C)c(O)c(O)c(C#N)c2c1OC(=O)CCCC
Show InChI InChI=1S/C40H44N2O8/c1-9-11-13-27(43)49-39-31(21(7)15-23-29(19(3)4)37(47)35(45)25(17-41)33(23)39)32-22(8)16-24-30(20(5)6)38(48)36(46)26(18-42)34(24)40(32)50-28(44)14-12-10-2/h15-16,19-20,45-48H,9-14H2,1-8H3
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4.70E+3n/an/an/an/an/an/an/an/a



University of New Mexico School of Medicine

Curated by ChEMBL


Assay Description
The compound was tested for inhibitory activity against aldose reductase from human placenta


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


(Homo sapiens (Human))
BDBM50010435
PNG
(Butyric acid 1'-butyryloxy-8,8'-dicyano-6,7,6',7'-...)
Show SMILES CCCC(=O)Oc1c(c(C)cc2c(C(C)C)c(O)c(O)c(C#N)c12)-c1c(C)cc2c(C(C)C)c(O)c(O)c(C#N)c2c1OC(=O)CCC
Show InChI InChI=1S/C38H40N2O8/c1-9-11-25(41)47-37-29(19(7)13-21-27(17(3)4)35(45)33(43)23(15-39)31(21)37)30-20(8)14-22-28(18(5)6)36(46)34(44)24(16-40)32(22)38(30)48-26(42)12-10-2/h13-14,17-18,43-46H,9-12H2,1-8H3
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5.30E+3n/an/an/an/an/an/an/an/a



University of New Mexico School of Medicine

Curated by ChEMBL


Assay Description
The compound was tested for inhibitory activity against aldose reductase from human placenta


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


(Homo sapiens (Human))
BDBM50010439
PNG
(CHEMBL297483 | Propionic acid 8,8'-dicyano-6,7,6',...)
Show SMILES CCC(=O)Oc1c(c(C)cc2c(C(C)C)c(O)c(O)c(C#N)c12)-c1c(C)cc2c(C(C)C)c(O)c(O)c(C#N)c2c1OC(=O)CC
Show InChI InChI=1S/C36H36N2O8/c1-9-23(39)45-35-27(17(7)11-19-25(15(3)4)33(43)31(41)21(13-37)29(19)35)28-18(8)12-20-26(16(5)6)34(44)32(42)22(14-38)30(20)36(28)46-24(40)10-2/h11-12,15-16,41-44H,9-10H2,1-8H3
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6.80E+3n/an/an/an/an/an/an/an/a



University of New Mexico School of Medicine

Curated by ChEMBL


Assay Description
The compound was tested for inhibitory activity against aldose reductase from human placenta


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


(Homo sapiens (Human))
BDBM50010438
PNG
(Acetic acid 1'-acetoxy-8,8'-dicyano-6,7,6',7'-tetr...)
Show SMILES CC(C)c1c(O)c(O)c(C#N)c2c(OC(C)=O)c(c(C)cc12)-c1c(C)cc2c(C(C)C)c(O)c(O)c(C#N)c2c1OC(C)=O
Show InChI InChI=1S/C34H32N2O8/c1-13(2)23-19-9-15(5)25(33(43-17(7)37)27(19)21(11-35)29(39)31(23)41)26-16(6)10-20-24(14(3)4)32(42)30(40)22(12-36)28(20)34(26)44-18(8)38/h9-10,13-14,39-42H,1-8H3
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7.30E+3n/an/an/an/an/an/an/an/a



University of New Mexico School of Medicine

Curated by ChEMBL


Assay Description
The compound was tested for inhibitory activity against aldose reductase from human placenta


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


(Homo sapiens (Human))
BDBM50010441
PNG
(1,6,7,1',6',7'-Hexahydroxy-5,5'-diisopropyl-3,3'-d...)
Show SMILES CC(C)c1c(O)c(O)c(CN=O)c2c(O)c(c(C)cc12)-c1c(C)cc2c(C(C)C)c(O)c(O)c(CN=O)c2c1O
Show InChI InChI=1S/C30H32N2O8/c1-11(2)19-15-7-13(5)21(27(35)23(15)17(9-31-39)25(33)29(19)37)22-14(6)8-16-20(12(3)4)30(38)26(34)18(10-32-40)24(16)28(22)36/h7-8,11-12,33-38H,9-10H2,1-6H3
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7.80E+3n/an/an/an/an/an/an/an/a



University of New Mexico School of Medicine

Curated by ChEMBL


Assay Description
The compound was tested for inhibitory activity against Aldose reductase from human placenta


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


(Homo sapiens (Human))
BDBM50010448
PNG
(2,2'-Diimino-5,5'-diisopropyl-7,7'-dimethyl-2H,2'H...)
Show SMILES CC(C)c1c(O)c(O)c2C(=N)Oc3c(c(C)cc1c23)-c1c2OC(=N)c3c(O)c(O)c(C(C)C)c(cc1C)c23
Show InChI InChI=1S/C30H28N2O6/c1-9(2)15-13-7-11(5)17(27-19(13)21(29(31)37-27)25(35)23(15)33)18-12(6)8-14-16(10(3)4)24(34)26(36)22-20(14)28(18)38-30(22)32/h7-10,31-36H,1-6H3
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9.30E+3n/an/an/an/an/an/an/an/a



University of New Mexico School of Medicine

Curated by ChEMBL


Assay Description
The compound was tested for inhibitory activity against Aldose reductase from human placenta


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


(Homo sapiens (Human))
BDBM50010443
PNG
(1,1'-Dihydroxy-5,5'-diisopropyl-6,7,6',7'-tetramet...)
Show SMILES COc1c(OC)c(C(C)C)c2cc(C)c(c(O)c2c1C=O)-c1c(C)cc2c(C(C)C)c(OC)c(OC)c(C=O)c2c1O
Show InChI InChI=1S/C34H38O8/c1-15(2)23-19-11-17(5)25(29(37)27(19)21(13-35)31(39-7)33(23)41-9)26-18(6)12-20-24(16(3)4)34(42-10)32(40-8)22(14-36)28(20)30(26)38/h11-16,37-38H,1-10H3
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9.70E+3n/an/an/an/an/an/an/an/a



University of New Mexico School of Medicine

Curated by ChEMBL


Assay Description
The compound was tested for inhibitory activity against Aldose reductase from human placenta


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


(Homo sapiens (Human))
BDBM50010445
PNG
(5,5'-Diisopropyl-3,4,3',4'-tetramethoxy-7,7'-dimet...)
Show SMILES COc1c2C(=O)Oc3c(c(C)cc(c(C(C)C)c1OC)c23)-c1c2OC(=O)c3c(OC)c(OC)c(C(C)C)c(cc1C)c23
Show InChI InChI=1S/C34H34O8/c1-13(2)19-17-11-15(5)21(27-23(17)25(33(35)41-27)31(39-9)29(19)37-7)22-16(6)12-18-20(14(3)4)30(38-8)32(40-10)26-24(18)28(22)42-34(26)36/h11-14H,1-10H3
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4.80E+4n/an/an/an/an/an/an/an/a



University of New Mexico School of Medicine

Curated by ChEMBL


Assay Description
The compound was tested for inhibitory activity against aldose reductase from human placenta


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


(Homo sapiens (Human))
BDBM50010442
PNG
(5,5'-Diisopropyl-1,6,7,1',6',7'-hexamethoxy-3,3'-d...)
Show SMILES COc1c(OC)c(C(C)C)c2cc(C)c(c(OC)c2c1C=O)-c1c(C)cc2c(C(C)C)c(OC)c(OC)c(C=O)c2c1OC
Show InChI InChI=1S/C36H42O8/c1-17(2)25-21-13-19(5)27(33(41-9)29(21)23(15-37)31(39-7)35(25)43-11)28-20(6)14-22-26(18(3)4)36(44-12)32(40-8)24(16-38)30(22)34(28)42-10/h13-18H,1-12H3
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5.60E+4n/an/an/an/an/an/an/an/a



University of New Mexico School of Medicine

Curated by ChEMBL


Assay Description
The compound was tested for inhibitory activity against Aldose reductase from human placenta


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