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Compile Data Set for Download or QSAR

Found 46 hits Enz. Inhib. hit(s) with all data for entry = 50042683   
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
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (human))
BDBM50067678
PNG
((6alpha)-17-(Acetyloxy)-6-methylpreg-4-ene-3,20-di...)
Show SMILES C[C@H]1C[C@H]2[C@@H]3CC[C@](OC(C)=O)(C(C)=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12
Show InChI InChI=1S/C24H34O4/c1-14-12-18-19(22(4)9-6-17(27)13-21(14)22)7-10-23(5)20(18)8-11-24(23,15(2)25)28-16(3)26/h13-14,18-20H,6-12H2,1-5H3/t14-,18+,19-,20-,22+,23-,24-/m0/s1
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n/an/a 300n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C3 (unknown origin) assessed as decrease in oxidation of 1-acenaphthenol substrate by spectrophotometric analysis


Eur J Med Chem 62: 89-97 (2013)


Article DOI: 10.1016/j.ejmech.2012.12.045
BindingDB Entry DOI: 10.7270/Q2BR8TH0
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C1


(Homo sapiens (human))
BDBM50067678
PNG
((6alpha)-17-(Acetyloxy)-6-methylpreg-4-ene-3,20-di...)
Show SMILES C[C@H]1C[C@H]2[C@@H]3CC[C@](OC(C)=O)(C(C)=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12
Show InChI InChI=1S/C24H34O4/c1-14-12-18-19(22(4)9-6-17(27)13-21(14)22)7-10-23(5)20(18)8-11-24(23,15(2)25)28-16(3)26/h13-14,18-20H,6-12H2,1-5H3/t14-,18+,19-,20-,22+,23-,24-/m0/s1
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n/an/a 1.80E+3n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C1 expressed in Escherichia coli assessed as decrease in oxidation of 1-acenaphthenol substrate by spectrophotome...


Eur J Med Chem 62: 89-97 (2013)


Article DOI: 10.1016/j.ejmech.2012.12.045
BindingDB Entry DOI: 10.7270/Q2BR8TH0
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (human))
BDBM50067678
PNG
((6alpha)-17-(Acetyloxy)-6-methylpreg-4-ene-3,20-di...)
Show SMILES C[C@H]1C[C@H]2[C@@H]3CC[C@](OC(C)=O)(C(C)=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12
Show InChI InChI=1S/C24H34O4/c1-14-12-18-19(22(4)9-6-17(27)13-21(14)22)7-10-23(5)20(18)8-11-24(23,15(2)25)28-16(3)26/h13-14,18-20H,6-12H2,1-5H3/t14-,18+,19-,20-,22+,23-,24-/m0/s1
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n/an/a 4.10E+3n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C2 (unknown origin) assessed as decrease in oxidation of 1-acenaphthenol substrate by spectrophotometric analysis


Eur J Med Chem 62: 89-97 (2013)


Article DOI: 10.1016/j.ejmech.2012.12.045
BindingDB Entry DOI: 10.7270/Q2BR8TH0
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (human))
BDBM50429341
PNG
(CHEMBL2334912)
Show SMILES CS(=O)(=O)c1ccc(cc1)C(=C/c1ccc(Br)cc1)\C(O)=O
Show InChI InChI=1S/C16H13BrO4S/c1-22(20,21)14-8-4-12(5-9-14)15(16(18)19)10-11-2-6-13(17)7-3-11/h2-10H,1H3,(H,18,19)/b15-10+
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n/an/a 4.90E+3n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C3 (unknown origin) assessed as decrease in oxidation of 1-acenaphthenol substrate by spectrophotometric analysis


Eur J Med Chem 62: 89-97 (2013)


Article DOI: 10.1016/j.ejmech.2012.12.045
BindingDB Entry DOI: 10.7270/Q2BR8TH0
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (human))
BDBM50429339
PNG
(CHEMBL2334914)
Show SMILES CSc1ccc(\C=C(\C(O)=O)c2ccc(cc2)S(C)(=O)=O)cc1
Show InChI InChI=1S/C17H16O4S2/c1-22-14-7-3-12(4-8-14)11-16(17(18)19)13-5-9-15(10-6-13)23(2,20)21/h3-11H,1-2H3,(H,18,19)/b16-11+
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n/an/a 5.80E+3n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C3 (unknown origin) assessed as decrease in oxidation of 1-acenaphthenol substrate by spectrophotometric analysis


Eur J Med Chem 62: 89-97 (2013)


Article DOI: 10.1016/j.ejmech.2012.12.045
BindingDB Entry DOI: 10.7270/Q2BR8TH0
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C1


(Homo sapiens (human))
BDBM50429332
PNG
(CHEMBL2334932)
Show SMILES CSc1ccc(\C=C(\C(O)=O)c2ccc(Cl)cc2)cc1
Show InChI InChI=1S/C16H13ClO2S/c1-20-14-8-2-11(3-9-14)10-15(16(18)19)12-4-6-13(17)7-5-12/h2-10H,1H3,(H,18,19)/b15-10+
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n/an/a 6.60E+3n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C1 expressed in Escherichia coli assessed as decrease in oxidation of 1-acenaphthenol substrate by spectrophotome...


Eur J Med Chem 62: 89-97 (2013)


Article DOI: 10.1016/j.ejmech.2012.12.045
BindingDB Entry DOI: 10.7270/Q2BR8TH0
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C1


(Homo sapiens (human))
BDBM50429337
PNG
((E)-2,3-Diphenylacrylic Acid | CHEMBL1980291)
Show SMILES OC(=O)C(=C\c1ccccc1)\c1ccccc1
Show InChI InChI=1S/C15H12O2/c16-15(17)14(13-9-5-2-6-10-13)11-12-7-3-1-4-8-12/h1-11H,(H,16,17)/b14-11+
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n/an/a 7.90E+3n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C1 expressed in Escherichia coli assessed as decrease in oxidation of 1-acenaphthenol substrate by spectrophotome...


Eur J Med Chem 62: 89-97 (2013)


Article DOI: 10.1016/j.ejmech.2012.12.045
BindingDB Entry DOI: 10.7270/Q2BR8TH0
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (human))
BDBM50429332
PNG
(CHEMBL2334932)
Show SMILES CSc1ccc(\C=C(\C(O)=O)c2ccc(Cl)cc2)cc1
Show InChI InChI=1S/C16H13ClO2S/c1-20-14-8-2-11(3-9-14)10-15(16(18)19)12-4-6-13(17)7-5-12/h2-10H,1H3,(H,18,19)/b15-10+
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n/an/a 8.30E+3n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C3 (unknown origin) assessed as decrease in oxidation of 1-acenaphthenol substrate by spectrophotometric analysis


Eur J Med Chem 62: 89-97 (2013)


Article DOI: 10.1016/j.ejmech.2012.12.045
BindingDB Entry DOI: 10.7270/Q2BR8TH0
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C1


(Homo sapiens (human))
BDBM50429333
PNG
(CHEMBL2334931)
Show SMILES CC(=O)NS(=O)(=O)c1ccc(\C=C(\C(O)=O)c2ccccc2)cc1
Show InChI InChI=1S/C17H15NO5S/c1-12(19)18-24(22,23)15-9-7-13(8-10-15)11-16(17(20)21)14-5-3-2-4-6-14/h2-11H,1H3,(H,18,19)(H,20,21)/b16-11+
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n/an/a 8.70E+3n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C1 expressed in Escherichia coli assessed as decrease in oxidation of 1-acenaphthenol substrate by spectrophotome...


Eur J Med Chem 62: 89-97 (2013)


Article DOI: 10.1016/j.ejmech.2012.12.045
BindingDB Entry DOI: 10.7270/Q2BR8TH0
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (human))
BDBM50429349
PNG
(CHEMBL2334934)
Show SMILES CS(=O)(=O)c1ccc(cc1)C(=C/c1ccc(Cl)cc1)\C(O)=O
Show InChI InChI=1S/C16H13ClO4S/c1-22(20,21)14-8-4-12(5-9-14)15(16(18)19)10-11-2-6-13(17)7-3-11/h2-10H,1H3,(H,18,19)/b15-10+
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n/an/a 1.08E+4n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C3 (unknown origin) assessed as decrease in oxidation of 1-acenaphthenol substrate by spectrophotometric analysis


Eur J Med Chem 62: 89-97 (2013)


Article DOI: 10.1016/j.ejmech.2012.12.045
BindingDB Entry DOI: 10.7270/Q2BR8TH0
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C1


(Homo sapiens (human))
BDBM50429334
PNG
(CHEMBL2334929)
Show SMILES CSc1ccc(\C=C(\C(O)=O)c2ccccc2)cc1
Show InChI InChI=1S/C16H14O2S/c1-19-14-9-7-12(8-10-14)11-15(16(17)18)13-5-3-2-4-6-13/h2-11H,1H3,(H,17,18)/b15-11+
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n/an/a 1.23E+4n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C1 expressed in Escherichia coli assessed as decrease in oxidation of 1-acenaphthenol substrate by spectrophotome...


Eur J Med Chem 62: 89-97 (2013)


Article DOI: 10.1016/j.ejmech.2012.12.045
BindingDB Entry DOI: 10.7270/Q2BR8TH0
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (human))
BDBM50429346
PNG
(CHEMBL2334903)
Show SMILES Cc1ccc(\C=C(\C(O)=O)c2ccc(cc2)S(C)(=O)=O)cc1
Show InChI InChI=1S/C17H16O4S/c1-12-3-5-13(6-4-12)11-16(17(18)19)14-7-9-15(10-8-14)22(2,20)21/h3-11H,1-2H3,(H,18,19)/b16-11+
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n/an/a 1.34E+4n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C3 (unknown origin) assessed as decrease in oxidation of 1-acenaphthenol substrate by spectrophotometric analysis


Eur J Med Chem 62: 89-97 (2013)


Article DOI: 10.1016/j.ejmech.2012.12.045
BindingDB Entry DOI: 10.7270/Q2BR8TH0
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (human))
BDBM50429345
PNG
(CHEMBL2334904)
Show SMILES CCc1ccc(\C=C(\C(O)=O)c2ccc(cc2)S(C)(=O)=O)cc1
Show InChI InChI=1S/C18H18O4S/c1-3-13-4-6-14(7-5-13)12-17(18(19)20)15-8-10-16(11-9-15)23(2,21)22/h4-12H,3H2,1-2H3,(H,19,20)/b17-12+
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n/an/a 1.36E+4n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C3 (unknown origin) assessed as decrease in oxidation of 1-acenaphthenol substrate by spectrophotometric analysis


Eur J Med Chem 62: 89-97 (2013)


Article DOI: 10.1016/j.ejmech.2012.12.045
BindingDB Entry DOI: 10.7270/Q2BR8TH0
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (human))
BDBM50429328
PNG
(CHEMBL2334911)
Show SMILES CS(=O)(=O)c1ccc(cc1)C(=C/c1cccc(Br)c1)\C(O)=O
Show InChI InChI=1S/C16H13BrO4S/c1-22(20,21)14-7-5-12(6-8-14)15(16(18)19)10-11-3-2-4-13(17)9-11/h2-10H,1H3,(H,18,19)/b15-10+
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n/an/a 1.36E+4n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C3 (unknown origin) assessed as decrease in oxidation of 1-acenaphthenol substrate by spectrophotometric analysis


Eur J Med Chem 62: 89-97 (2013)


Article DOI: 10.1016/j.ejmech.2012.12.045
BindingDB Entry DOI: 10.7270/Q2BR8TH0
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C1


(Homo sapiens (human))
BDBM50429331
PNG
(CHEMBL2334933)
Show SMILES CS(=O)(=O)c1ccc(\C=C(\C(O)=O)c2ccc(Cl)cc2)cc1
Show InChI InChI=1S/C16H13ClO4S/c1-22(20,21)14-8-2-11(3-9-14)10-15(16(18)19)12-4-6-13(17)7-5-12/h2-10H,1H3,(H,18,19)/b15-10+
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n/an/a 1.57E+4n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C1 expressed in Escherichia coli assessed as decrease in oxidation of 1-acenaphthenol substrate by spectrophotome...


Eur J Med Chem 62: 89-97 (2013)


Article DOI: 10.1016/j.ejmech.2012.12.045
BindingDB Entry DOI: 10.7270/Q2BR8TH0
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (human))
BDBM50429348
PNG
(CHEMBL2334937)
Show SMILES CS(=O)(=O)c1ccc(cc1)C(=C/c1cccc(Cl)c1)\C(O)=O
Show InChI InChI=1S/C16H13ClO4S/c1-22(20,21)14-7-5-12(6-8-14)15(16(18)19)10-11-3-2-4-13(17)9-11/h2-10H,1H3,(H,18,19)/b15-10+
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n/an/a 1.68E+4n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C3 (unknown origin) assessed as decrease in oxidation of 1-acenaphthenol substrate by spectrophotometric analysis


Eur J Med Chem 62: 89-97 (2013)


Article DOI: 10.1016/j.ejmech.2012.12.045
BindingDB Entry DOI: 10.7270/Q2BR8TH0
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (human))
BDBM50429330
PNG
(CHEMBL2334935)
Show SMILES CSc1ccc(\C=C(\C(O)=O)c2cccc(Cl)c2)cc1
Show InChI InChI=1S/C16H13ClO2S/c1-20-14-7-5-11(6-8-14)9-15(16(18)19)12-3-2-4-13(17)10-12/h2-10H,1H3,(H,18,19)/b15-9+
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n/an/a 1.70E+4n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C3 (unknown origin) assessed as decrease in oxidation of 1-acenaphthenol substrate by spectrophotometric analysis


Eur J Med Chem 62: 89-97 (2013)


Article DOI: 10.1016/j.ejmech.2012.12.045
BindingDB Entry DOI: 10.7270/Q2BR8TH0
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C1


(Homo sapiens (human))
BDBM50429330
PNG
(CHEMBL2334935)
Show SMILES CSc1ccc(\C=C(\C(O)=O)c2cccc(Cl)c2)cc1
Show InChI InChI=1S/C16H13ClO2S/c1-20-14-7-5-11(6-8-14)9-15(16(18)19)12-3-2-4-13(17)10-12/h2-10H,1H3,(H,18,19)/b15-9+
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n/an/a 1.91E+4n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C1 expressed in Escherichia coli assessed as decrease in oxidation of 1-acenaphthenol substrate by spectrophotome...


Eur J Med Chem 62: 89-97 (2013)


Article DOI: 10.1016/j.ejmech.2012.12.045
BindingDB Entry DOI: 10.7270/Q2BR8TH0
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C1


(Homo sapiens (human))
BDBM50429329
PNG
(CHEMBL2334936)
Show SMILES CS(=O)(=O)c1ccc(\C=C(\C(O)=O)c2cccc(Cl)c2)cc1
Show InChI InChI=1S/C16H13ClO4S/c1-22(20,21)14-7-5-11(6-8-14)9-15(16(18)19)12-3-2-4-13(17)10-12/h2-10H,1H3,(H,18,19)/b15-9+
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n/an/a 1.93E+4n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C1 expressed in Escherichia coli assessed as decrease in oxidation of 1-acenaphthenol substrate by spectrophotome...


Eur J Med Chem 62: 89-97 (2013)


Article DOI: 10.1016/j.ejmech.2012.12.045
BindingDB Entry DOI: 10.7270/Q2BR8TH0
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (human))
BDBM50429330
PNG
(CHEMBL2334935)
Show SMILES CSc1ccc(\C=C(\C(O)=O)c2cccc(Cl)c2)cc1
Show InChI InChI=1S/C16H13ClO2S/c1-20-14-7-5-11(6-8-14)9-15(16(18)19)12-3-2-4-13(17)10-12/h2-10H,1H3,(H,18,19)/b15-9+
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n/an/a 2.08E+4n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C2 (unknown origin) assessed as decrease in oxidation of 1-acenaphthenol substrate by spectrophotometric analysis


Eur J Med Chem 62: 89-97 (2013)


Article DOI: 10.1016/j.ejmech.2012.12.045
BindingDB Entry DOI: 10.7270/Q2BR8TH0
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (human))
BDBM50429329
PNG
(CHEMBL2334936)
Show SMILES CS(=O)(=O)c1ccc(\C=C(\C(O)=O)c2cccc(Cl)c2)cc1
Show InChI InChI=1S/C16H13ClO4S/c1-22(20,21)14-7-5-11(6-8-14)9-15(16(18)19)12-3-2-4-13(17)10-12/h2-10H,1H3,(H,18,19)/b15-9+
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n/an/a 2.31E+4n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C2 (unknown origin) assessed as decrease in oxidation of 1-acenaphthenol substrate by spectrophotometric analysis


Eur J Med Chem 62: 89-97 (2013)


Article DOI: 10.1016/j.ejmech.2012.12.045
BindingDB Entry DOI: 10.7270/Q2BR8TH0
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (human))
BDBM50429340
PNG
(CHEMBL2334913)
Show SMILES CS(=O)(=O)c1ccc(cc1)C(=C/c1ccc(cc1)C(F)(F)F)\C(O)=O
Show InChI InChI=1S/C17H13F3O4S/c1-25(23,24)14-8-4-12(5-9-14)15(16(21)22)10-11-2-6-13(7-3-11)17(18,19)20/h2-10H,1H3,(H,21,22)/b15-10+
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n/an/a 2.33E+4n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C3 (unknown origin) assessed as decrease in oxidation of 1-acenaphthenol substrate by spectrophotometric analysis


Eur J Med Chem 62: 89-97 (2013)


Article DOI: 10.1016/j.ejmech.2012.12.045
BindingDB Entry DOI: 10.7270/Q2BR8TH0
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C1


(Homo sapiens (human))
BDBM50374770
PNG
(CHEMBL407035)
Show SMILES CS(=O)(=O)c1ccc(\C=C(\C(O)=O)c2ccc(F)cc2)cc1
Show InChI InChI=1S/C16H13FO4S/c1-22(20,21)14-8-2-11(3-9-14)10-15(16(18)19)12-4-6-13(17)7-5-12/h2-10H,1H3,(H,18,19)/b15-10+
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n/an/a 2.33E+4n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C1 expressed in Escherichia coli assessed as decrease in oxidation of 1-acenaphthenol substrate by spectrophotome...


Eur J Med Chem 62: 89-97 (2013)


Article DOI: 10.1016/j.ejmech.2012.12.045
BindingDB Entry DOI: 10.7270/Q2BR8TH0
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (human))
BDBM50429335
PNG
(CHEMBL2334927)
Show SMILES COc1ccc(\C=C(\C(O)=O)c2cccc3ccccc23)cc1OC
Show InChI InChI=1S/C21H18O4/c1-24-19-11-10-14(13-20(19)25-2)12-18(21(22)23)17-9-5-7-15-6-3-4-8-16(15)17/h3-13H,1-2H3,(H,22,23)/b18-12+
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n/an/a 2.42E+4n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C2 (unknown origin) assessed as decrease in oxidation of 1-acenaphthenol substrate by spectrophotometric analysis


Eur J Med Chem 62: 89-97 (2013)


Article DOI: 10.1016/j.ejmech.2012.12.045
BindingDB Entry DOI: 10.7270/Q2BR8TH0
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (human))
BDBM50429333
PNG
(CHEMBL2334931)
Show SMILES CC(=O)NS(=O)(=O)c1ccc(\C=C(\C(O)=O)c2ccccc2)cc1
Show InChI InChI=1S/C17H15NO5S/c1-12(19)18-24(22,23)15-9-7-13(8-10-15)11-16(17(20)21)14-5-3-2-4-6-14/h2-11H,1H3,(H,18,19)(H,20,21)/b16-11+
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n/an/a 2.52E+4n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C2 (unknown origin) assessed as decrease in oxidation of 1-acenaphthenol substrate by spectrophotometric analysis


Eur J Med Chem 62: 89-97 (2013)


Article DOI: 10.1016/j.ejmech.2012.12.045
BindingDB Entry DOI: 10.7270/Q2BR8TH0
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (human))
BDBM50429331
PNG
(CHEMBL2334933)
Show SMILES CS(=O)(=O)c1ccc(\C=C(\C(O)=O)c2ccc(Cl)cc2)cc1
Show InChI InChI=1S/C16H13ClO4S/c1-22(20,21)14-8-2-11(3-9-14)10-15(16(18)19)12-4-6-13(17)7-5-12/h2-10H,1H3,(H,18,19)/b15-10+
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n/an/a 2.69E+4n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C2 (unknown origin) assessed as decrease in oxidation of 1-acenaphthenol substrate by spectrophotometric analysis


Eur J Med Chem 62: 89-97 (2013)


Article DOI: 10.1016/j.ejmech.2012.12.045
BindingDB Entry DOI: 10.7270/Q2BR8TH0
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (human))
BDBM50429332
PNG
(CHEMBL2334932)
Show SMILES CSc1ccc(\C=C(\C(O)=O)c2ccc(Cl)cc2)cc1
Show InChI InChI=1S/C16H13ClO2S/c1-20-14-8-2-11(3-9-14)10-15(16(18)19)12-4-6-13(17)7-5-12/h2-10H,1H3,(H,18,19)/b15-10+
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n/an/a 2.73E+4n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C2 (unknown origin) assessed as decrease in oxidation of 1-acenaphthenol substrate by spectrophotometric analysis


Eur J Med Chem 62: 89-97 (2013)


Article DOI: 10.1016/j.ejmech.2012.12.045
BindingDB Entry DOI: 10.7270/Q2BR8TH0
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (human))
BDBM50429334
PNG
(CHEMBL2334929)
Show SMILES CSc1ccc(\C=C(\C(O)=O)c2ccccc2)cc1
Show InChI InChI=1S/C16H14O2S/c1-19-14-9-7-12(8-10-14)11-15(16(17)18)13-5-3-2-4-6-13/h2-11H,1H3,(H,17,18)/b15-11+
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n/an/a 3.02E+4n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C3 (unknown origin) assessed as decrease in oxidation of 1-acenaphthenol substrate by spectrophotometric analysis


Eur J Med Chem 62: 89-97 (2013)


Article DOI: 10.1016/j.ejmech.2012.12.045
BindingDB Entry DOI: 10.7270/Q2BR8TH0
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C1


(Homo sapiens (human))
BDBM50374772
PNG
(CHEMBL405127)
Show SMILES CS(=O)(=O)c1ccc(\C=C(\C(O)=O)c2ccccc2)cc1
Show InChI InChI=1S/C16H14O4S/c1-21(19,20)14-9-7-12(8-10-14)11-15(16(17)18)13-5-3-2-4-6-13/h2-11H,1H3,(H,17,18)/b15-11+
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n/an/a 3.08E+4n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C1 expressed in Escherichia coli assessed as decrease in oxidation of 1-acenaphthenol substrate by spectrophotome...


Eur J Med Chem 62: 89-97 (2013)


Article DOI: 10.1016/j.ejmech.2012.12.045
BindingDB Entry DOI: 10.7270/Q2BR8TH0
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (human))
BDBM50429343
PNG
(CHEMBL2334908)
Show SMILES CS(=O)(=O)c1ccc(cc1)C(=C/c1ccc(O)c(O)c1)\C(O)=O
Show InChI InChI=1S/C16H14O6S/c1-23(21,22)12-5-3-11(4-6-12)13(16(19)20)8-10-2-7-14(17)15(18)9-10/h2-9,17-18H,1H3,(H,19,20)/b13-8+
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n/an/a 3.31E+4n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C3 (unknown origin) assessed as decrease in oxidation of 1-acenaphthenol substrate by spectrophotometric analysis


Eur J Med Chem 62: 89-97 (2013)


Article DOI: 10.1016/j.ejmech.2012.12.045
BindingDB Entry DOI: 10.7270/Q2BR8TH0
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (human))
BDBM50374772
PNG
(CHEMBL405127)
Show SMILES CS(=O)(=O)c1ccc(\C=C(\C(O)=O)c2ccccc2)cc1
Show InChI InChI=1S/C16H14O4S/c1-21(19,20)14-9-7-12(8-10-14)11-15(16(17)18)13-5-3-2-4-6-13/h2-11H,1H3,(H,17,18)/b15-11+
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n/an/a 3.44E+4n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C2 (unknown origin) assessed as decrease in oxidation of 1-acenaphthenol substrate by spectrophotometric analysis


Eur J Med Chem 62: 89-97 (2013)


Article DOI: 10.1016/j.ejmech.2012.12.045
BindingDB Entry DOI: 10.7270/Q2BR8TH0
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (human))
BDBM50429344
PNG
(CHEMBL2334905)
Show SMILES COc1ccc(\C=C(\C(O)=O)c2ccc(cc2)S(C)(=O)=O)cc1
Show InChI InChI=1S/C17H16O5S/c1-22-14-7-3-12(4-8-14)11-16(17(18)19)13-5-9-15(10-6-13)23(2,20)21/h3-11H,1-2H3,(H,18,19)/b16-11+
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n/an/a 3.69E+4n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C3 (unknown origin) assessed as decrease in oxidation of 1-acenaphthenol substrate by spectrophotometric analysis


Eur J Med Chem 62: 89-97 (2013)


Article DOI: 10.1016/j.ejmech.2012.12.045
BindingDB Entry DOI: 10.7270/Q2BR8TH0
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (human))
BDBM50429351
PNG
(CHEMBL2334928)
Show SMILES COc1ccc(\C=C(\C(O)=O)c2ccc3ccccc3c2)cc1OC
Show InChI InChI=1S/C21H18O4/c1-24-19-10-7-14(12-20(19)25-2)11-18(21(22)23)17-9-8-15-5-3-4-6-16(15)13-17/h3-13H,1-2H3,(H,22,23)/b18-11+
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n/an/a 3.87E+4n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C3 (unknown origin) assessed as decrease in oxidation of 1-acenaphthenol substrate by spectrophotometric analysis


Eur J Med Chem 62: 89-97 (2013)


Article DOI: 10.1016/j.ejmech.2012.12.045
BindingDB Entry DOI: 10.7270/Q2BR8TH0
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (human))
BDBM50429342
PNG
(CHEMBL2334910)
Show SMILES CS(=O)(=O)c1ccc(cc1)C(=C/c1cccc(F)c1)\C(O)=O
Show InChI InChI=1S/C16H13FO4S/c1-22(20,21)14-7-5-12(6-8-14)15(16(18)19)10-11-3-2-4-13(17)9-11/h2-10H,1H3,(H,18,19)/b15-10+
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n/an/a 3.89E+4n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C3 (unknown origin) assessed as decrease in oxidation of 1-acenaphthenol substrate by spectrophotometric analysis


Eur J Med Chem 62: 89-97 (2013)


Article DOI: 10.1016/j.ejmech.2012.12.045
BindingDB Entry DOI: 10.7270/Q2BR8TH0
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (human))
BDBM50429334
PNG
(CHEMBL2334929)
Show SMILES CSc1ccc(\C=C(\C(O)=O)c2ccccc2)cc1
Show InChI InChI=1S/C16H14O2S/c1-19-14-9-7-12(8-10-14)11-15(16(17)18)13-5-3-2-4-6-13/h2-11H,1H3,(H,17,18)/b15-11+
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n/an/a 4.12E+4n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C2 (unknown origin) assessed as decrease in oxidation of 1-acenaphthenol substrate by spectrophotometric analysis


Eur J Med Chem 62: 89-97 (2013)


Article DOI: 10.1016/j.ejmech.2012.12.045
BindingDB Entry DOI: 10.7270/Q2BR8TH0
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (human))
BDBM50429347
PNG
(CHEMBL2334902)
Show SMILES CS(=O)(=O)c1ccc(cc1)C(=C/c1ccc(F)cc1)\C(O)=O
Show InChI InChI=1S/C16H13FO4S/c1-22(20,21)14-8-4-12(5-9-14)15(16(18)19)10-11-2-6-13(17)7-3-11/h2-10H,1H3,(H,18,19)/b15-10+
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n/an/a 4.31E+4n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C3 (unknown origin) assessed as decrease in oxidation of 1-acenaphthenol substrate by spectrophotometric analysis


Eur J Med Chem 62: 89-97 (2013)


Article DOI: 10.1016/j.ejmech.2012.12.045
BindingDB Entry DOI: 10.7270/Q2BR8TH0
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (human))
BDBM50374770
PNG
(CHEMBL407035)
Show SMILES CS(=O)(=O)c1ccc(\C=C(\C(O)=O)c2ccc(F)cc2)cc1
Show InChI InChI=1S/C16H13FO4S/c1-22(20,21)14-8-2-11(3-9-14)10-15(16(18)19)12-4-6-13(17)7-5-12/h2-10H,1H3,(H,18,19)/b15-10+
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n/an/a 4.46E+4n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C2 (unknown origin) assessed as decrease in oxidation of 1-acenaphthenol substrate by spectrophotometric analysis


Eur J Med Chem 62: 89-97 (2013)


Article DOI: 10.1016/j.ejmech.2012.12.045
BindingDB Entry DOI: 10.7270/Q2BR8TH0
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (human))
BDBM50429338
PNG
(CHEMBL2334915)
Show SMILES CS(=O)(=O)c1ccc(\C=C(\C(O)=O)c2ccc(cc2)S(C)(=O)=O)cc1
Show InChI InChI=1S/C17H16O6S2/c1-24(20,21)14-7-3-12(4-8-14)11-16(17(18)19)13-5-9-15(10-6-13)25(2,22)23/h3-11H,1-2H3,(H,18,19)/b16-11+
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n/an/a 5.10E+4n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C3 (unknown origin) assessed as decrease in oxidation of 1-acenaphthenol substrate by spectrophotometric analysis


Eur J Med Chem 62: 89-97 (2013)


Article DOI: 10.1016/j.ejmech.2012.12.045
BindingDB Entry DOI: 10.7270/Q2BR8TH0
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (human))
BDBM50429350
PNG
(CHEMBL1682539)
Show SMILES CS(=O)(=O)c1ccc(cc1)C(=C/c1ccccc1)\C(O)=O
Show InChI InChI=1S/C16H14O4S/c1-21(19,20)14-9-7-13(8-10-14)15(16(17)18)11-12-5-3-2-4-6-12/h2-11H,1H3,(H,17,18)/b15-11+
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n/an/a 6.98E+4n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C3 (unknown origin) assessed as decrease in oxidation of 1-acenaphthenol substrate by spectrophotometric analysis


Eur J Med Chem 62: 89-97 (2013)


Article DOI: 10.1016/j.ejmech.2012.12.045
BindingDB Entry DOI: 10.7270/Q2BR8TH0
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (human))
BDBM50429328
PNG
(CHEMBL2334911)
Show SMILES CS(=O)(=O)c1ccc(cc1)C(=C/c1cccc(Br)c1)\C(O)=O
Show InChI InChI=1S/C16H13BrO4S/c1-22(20,21)14-7-5-12(6-8-14)15(16(18)19)10-11-3-2-4-13(17)9-11/h2-10H,1H3,(H,18,19)/b15-10+
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PubMed
n/an/a 7.43E+4n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C2 (unknown origin) assessed as decrease in oxidation of 1-acenaphthenol substrate by spectrophotometric analysis


Eur J Med Chem 62: 89-97 (2013)


Article DOI: 10.1016/j.ejmech.2012.12.045
BindingDB Entry DOI: 10.7270/Q2BR8TH0
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (human))
BDBM50429329
PNG
(CHEMBL2334936)
Show SMILES CS(=O)(=O)c1ccc(\C=C(\C(O)=O)c2cccc(Cl)c2)cc1
Show InChI InChI=1S/C16H13ClO4S/c1-22(20,21)14-7-5-11(6-8-14)9-15(16(18)19)12-3-2-4-13(17)10-12/h2-10H,1H3,(H,18,19)/b15-9+
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n/an/a 7.67E+4n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C3 (unknown origin) assessed as decrease in oxidation of 1-acenaphthenol substrate by spectrophotometric analysis


Eur J Med Chem 62: 89-97 (2013)


Article DOI: 10.1016/j.ejmech.2012.12.045
BindingDB Entry DOI: 10.7270/Q2BR8TH0
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (human))
BDBM50429336
PNG
(CHEMBL2334921)
Show SMILES COc1cc(cc(OC)c1OC)C(=C/c1cccc(F)c1)\C(O)=O
Show InChI InChI=1S/C18H17FO5/c1-22-15-9-12(10-16(23-2)17(15)24-3)14(18(20)21)8-11-5-4-6-13(19)7-11/h4-10H,1-3H3,(H,20,21)/b14-8+
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n/an/a 7.70E+4n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C2 (unknown origin) assessed as decrease in oxidation of 1-acenaphthenol substrate by spectrophotometric analysis


Eur J Med Chem 62: 89-97 (2013)


Article DOI: 10.1016/j.ejmech.2012.12.045
BindingDB Entry DOI: 10.7270/Q2BR8TH0
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (human))
BDBM50429331
PNG
(CHEMBL2334933)
Show SMILES CS(=O)(=O)c1ccc(\C=C(\C(O)=O)c2ccc(Cl)cc2)cc1
Show InChI InChI=1S/C16H13ClO4S/c1-22(20,21)14-8-2-11(3-9-14)10-15(16(18)19)12-4-6-13(17)7-5-12/h2-10H,1H3,(H,18,19)/b15-10+
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n/an/a 8.66E+4n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C3 (unknown origin) assessed as decrease in oxidation of 1-acenaphthenol substrate by spectrophotometric analysis


Eur J Med Chem 62: 89-97 (2013)


Article DOI: 10.1016/j.ejmech.2012.12.045
BindingDB Entry DOI: 10.7270/Q2BR8TH0
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (human))
BDBM50429352
PNG
(CHEMBL1642214)
Show SMILES COc1ccc(\C=C(\C(O)=O)c2cc(OC)c(OC)c(OC)c2)cc1O
Show InChI InChI=1S/C19H20O7/c1-23-15-6-5-11(8-14(15)20)7-13(19(21)22)12-9-16(24-2)18(26-4)17(10-12)25-3/h5-10,20H,1-4H3,(H,21,22)/b13-7+
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PubMed
n/an/a 1.21E+5n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C3 (unknown origin) assessed as decrease in oxidation of 1-acenaphthenol substrate by spectrophotometric analysis


Eur J Med Chem 62: 89-97 (2013)


Article DOI: 10.1016/j.ejmech.2012.12.045
BindingDB Entry DOI: 10.7270/Q2BR8TH0
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (human))
BDBM50429335
PNG
(CHEMBL2334927)
Show SMILES COc1ccc(\C=C(\C(O)=O)c2cccc3ccccc23)cc1OC
Show InChI InChI=1S/C21H18O4/c1-24-19-11-10-14(13-20(19)25-2)12-18(21(22)23)17-9-5-7-15-6-3-4-8-16(15)17/h3-13H,1-2H3,(H,22,23)/b18-12+
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PubMed
n/an/a 1.28E+5n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C3 (unknown origin) assessed as decrease in oxidation of 1-acenaphthenol substrate by spectrophotometric analysis


Eur J Med Chem 62: 89-97 (2013)


Article DOI: 10.1016/j.ejmech.2012.12.045
BindingDB Entry DOI: 10.7270/Q2BR8TH0
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (human))
BDBM50374772
PNG
(CHEMBL405127)
Show SMILES CS(=O)(=O)c1ccc(\C=C(\C(O)=O)c2ccccc2)cc1
Show InChI InChI=1S/C16H14O4S/c1-21(19,20)14-9-7-12(8-10-14)11-15(16(17)18)13-5-3-2-4-6-13/h2-11H,1H3,(H,17,18)/b15-11+
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PubMed
n/an/a 1.39E+5n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C3 (unknown origin) assessed as decrease in oxidation of 1-acenaphthenol substrate by spectrophotometric analysis


Eur J Med Chem 62: 89-97 (2013)


Article DOI: 10.1016/j.ejmech.2012.12.045
BindingDB Entry DOI: 10.7270/Q2BR8TH0
More data for this
Ligand-Target Pair