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Compile Data Set for Download or QSAR

Found 218 hits Enz. Inhib. hit(s) with Target = 'Aldo-keto reductase family 1 member C1' AND taxid = 9606   
Target
(Institution)
LigandTarget
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 C1


(Homo sapiens (human))
BDBM50330427
PNG
(5-Chloro-4-hydroxybiphenyl-3-carboxylic acid | CHE...)
Show SMILES OC(=O)c1cc(cc(Cl)c1O)-c1ccccc1
Show InChI InChI=1S/C13H9ClO3/c14-11-7-9(8-4-2-1-3-5-8)6-10(12(11)15)13(16)17/h1-7,15H,(H,16,17)
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0.860n/an/an/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of human wild type AKR1C1 dehydrogenase activity by fluorometric assay


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldo-keto reductase family 1 member C1


(Homo sapiens (human))
BDBM50330428
PNG
(5-Chloro-4-hydroxy-3'-methylbiphenyl-3-carboxylic ...)
Show SMILES Cc1cccc(c1)-c1cc(Cl)c(O)c(c1)C(O)=O
Show InChI InChI=1S/C14H11ClO3/c1-8-3-2-4-9(5-8)10-6-11(14(17)18)13(16)12(15)7-10/h2-7,16H,1H3,(H,17,18)
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1.30n/an/an/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of human wild type AKR1C1 dehydrogenase activity by fluorometric assay


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Aldo-keto reductase family 1 member C1


(Homo sapiens (human))
BDBM50330426
PNG
(5-Fluoro-4-hydroxybiphenyl-3-carboxylic acid | CHE...)
Show SMILES OC(=O)c1cc(cc(F)c1O)-c1ccccc1
Show InChI InChI=1S/C13H9FO3/c14-11-7-9(8-4-2-1-3-5-8)6-10(12(11)15)13(16)17/h1-7,15H,(H,16,17)
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1.30n/an/an/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of human wild type AKR1C1 dehydrogenase activity by fluorometric assay


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Aldo-keto reductase family 1 member C1


(Homo sapiens (human))
BDBM50330432
PNG
(5-Chloro-4-hydroxy-4'-isobutylbiphenyl-3-carboxyli...)
Show SMILES CC(C)Cc1ccc(cc1)-c1cc(Cl)c(O)c(c1)C(O)=O
Show InChI InChI=1S/C17H17ClO3/c1-10(2)7-11-3-5-12(6-4-11)13-8-14(17(20)21)16(19)15(18)9-13/h3-6,8-10,19H,7H2,1-2H3,(H,20,21)
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2n/an/an/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of human wild type AKR1C1 dehydrogenase activity by fluorometric assay


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Aldo-keto reductase family 1 member C1


(Homo sapiens (human))
BDBM50330431
PNG
(4'-Butyl-5-chloro-4-hydroxybiphenyl-3-carboxylic a...)
Show SMILES CCCCc1ccc(cc1)-c1cc(Cl)c(O)c(c1)C(O)=O
Show InChI InChI=1S/C17H17ClO3/c1-2-3-4-11-5-7-12(8-6-11)13-9-14(17(20)21)16(19)15(18)10-13/h5-10,19H,2-4H2,1H3,(H,20,21)
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2.10n/an/an/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of human wild type AKR1C1 dehydrogenase activity by fluorometric assay


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Aldo-keto reductase family 1 member C1


(Homo sapiens (human))
BDBM50330429
PNG
(5-Chloro-4-hydroxy-4'-methylbiphenyl-3-carboxylic ...)
Show SMILES Cc1ccc(cc1)-c1cc(Cl)c(O)c(c1)C(O)=O
Show InChI InChI=1S/C14H11ClO3/c1-8-2-4-9(5-3-8)10-6-11(14(17)18)13(16)12(15)7-10/h2-7,16H,1H3,(H,17,18)
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2.60n/an/an/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of human wild type AKR1C1 dehydrogenase activity by fluorometric assay


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Aldo-keto reductase family 1 member C1


(Homo sapiens (human))
BDBM50219490
PNG
(3-Bromo-5-phenylsalicylc acid | 5-bromo-4-hydroxyb...)
Show SMILES OC(=O)c1cc(cc(Br)c1O)-c1ccccc1
Show InChI InChI=1S/C13H9BrO3/c14-11-7-9(8-4-2-1-3-5-8)6-10(12(11)15)13(16)17/h1-7,15H,(H,16,17)
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4n/an/an/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of human recombinant 20-alpha HSD expressed in Escherichia coli JM109


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Aldo-keto reductase family 1 member C1


(Homo sapiens (human))
BDBM50219490
PNG
(3-Bromo-5-phenylsalicylc acid | 5-bromo-4-hydroxyb...)
Show SMILES OC(=O)c1cc(cc(Br)c1O)-c1ccccc1
Show InChI InChI=1S/C13H9BrO3/c14-11-7-9(8-4-2-1-3-5-8)6-10(12(11)15)13(16)17/h1-7,15H,(H,16,17)
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4.10n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C1 assessed as 1-acenaphthenol oxidation at 400 uM by spectrophotometry


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Aldo-keto reductase family 1 member C1


(Homo sapiens (human))
BDBM50219490
PNG
(3-Bromo-5-phenylsalicylc acid | 5-bromo-4-hydroxyb...)
Show SMILES OC(=O)c1cc(cc(Br)c1O)-c1ccccc1
Show InChI InChI=1S/C13H9BrO3/c14-11-7-9(8-4-2-1-3-5-8)6-10(12(11)15)13(16)17/h1-7,15H,(H,16,17)
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4.10n/an/an/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of human wild type AKR1C1 dehydrogenase activity by fluorometric assay


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Aldo-keto reductase family 1 member C1


(Homo sapiens (human))
BDBM26269
PNG
(3,5-dichloro-2-hydroxybenzoic acid | 3,5-dichloros...)
Show SMILES OC(=O)c1cc(Cl)cc(Cl)c1O
Show InChI InChI=1S/C7H4Cl2O3/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,10H,(H,11,12)
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5.90 -47.0n/an/an/an/an/a7.425



Monash University



Assay Description
The activity was assayed by measuring the rate of change in NADPH fluorescence (at 455 nm with an excitation wavelength of 340 nm) at 298 K. When the...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldo-keto reductase family 1 member C1


(Homo sapiens (human))
BDBM26269
PNG
(3,5-dichloro-2-hydroxybenzoic acid | 3,5-dichloros...)
Show SMILES OC(=O)c1cc(Cl)cc(Cl)c1O
Show InChI InChI=1S/C7H4Cl2O3/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,10H,(H,11,12)
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5.90n/an/an/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of human wild type AKR1C1 dehydrogenase activity by fluorometric assay


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldo-keto reductase family 1 member C1


(Homo sapiens (human))
BDBM50249792
PNG
(3,5-Dibromosalicylic acid | CHEMBL447448)
Show SMILES OC(=O)c1cc(Br)cc(Br)c1O
Show InChI InChI=1S/C7H4Br2O3/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,10H,(H,11,12)
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9n/an/an/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of human recombinant 20-alpha HSD expressed in Escherichia coli JM109


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Aldo-keto reductase family 1 member C1


(Homo sapiens (human))
BDBM50330424
PNG
(5-Chloro-4-hydroxy-4'-(trifluoromethoxy)biphenyl-3...)
Show SMILES OC(=O)c1cc(cc(Cl)c1O)-c1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C14H8ClF3O4/c15-11-6-8(5-10(12(11)19)13(20)21)7-1-3-9(4-2-7)22-14(16,17)18/h1-6,19H,(H,20,21)
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29n/an/an/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of human wild type AKR1C1 dehydrogenase activity by fluorometric assay


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Aldo-keto reductase family 1 member C1


(Homo sapiens (human))
BDBM50330425
PNG
(3-chloro-2-hydroxy-5-(phenylethynyl)benzoic acid |...)
Show SMILES OC(=O)c1cc(cc(Cl)c1O)C#Cc1ccccc1
Show InChI InChI=1S/C15H9ClO3/c16-13-9-11(8-12(14(13)17)15(18)19)7-6-10-4-2-1-3-5-10/h1-5,8-9,17H,(H,18,19)
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64n/an/an/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of human wild type AKR1C1 dehydrogenase activity by fluorometric assay


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Aldo-keto reductase family 1 member C1


(Homo sapiens (human))
BDBM50330423
PNG
(4'-tert-Butyl-5-chloro-4-hydroxybiphenyl-3-carboxy...)
Show SMILES CC(C)(C)c1ccc(cc1)-c1cc(Cl)c(O)c(c1)C(O)=O
Show InChI InChI=1S/C17H17ClO3/c1-17(2,3)12-6-4-10(5-7-12)11-8-13(16(20)21)15(19)14(18)9-11/h4-9,19H,1-3H3,(H,20,21)
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96n/an/an/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of human wild type AKR1C1 dehydrogenase activity by fluorometric assay


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Aldo-keto reductase family 1 member C1


(Homo sapiens (human))
BDBM50240769
PNG
(3-Phenyl-5-bromosalicylic acid | 5-Bromo-2-hydroxy...)
Show SMILES OC(=O)c1cc(Br)cc(c1O)-c1ccccc1
Show InChI InChI=1S/C13H9BrO3/c14-9-6-10(8-4-2-1-3-5-8)12(15)11(7-9)13(16)17/h1-7,15H,(H,16,17)
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140n/an/an/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of human recombinant 20-alpha HSD expressed in Escherichia coli JM109


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Aldo-keto reductase family 1 member C1


(Homo sapiens (human))
BDBM50330430
PNG
(5-Chloro-4-hydroxy-4'-(1-methoxyethyl)biphenyl-3-c...)
Show SMILES COC(C)c1ccc(cc1)-c1cc(Cl)c(O)c(c1)C(O)=O
Show InChI InChI=1S/C16H15ClO4/c1-9(21-2)10-3-5-11(6-4-10)12-7-13(16(19)20)15(18)14(17)8-12/h3-9,18H,1-2H3,(H,19,20)
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340n/an/an/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of human wild type AKR1C1 dehydrogenase activity by fluorometric assay


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Aldo-keto reductase family 1 member C1


(Homo sapiens (human))
BDBM50134036
PNG
(2-(2,3-Dimethyl-phenylamino)-benzoic acid | 2-(2,3...)
Show SMILES Cc1cccc(Nc2ccccc2C(O)=O)c1C
Show InChI InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18)
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810n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C1 assessed as 1-acenaphthenol oxidation by spectrophotometry


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldo-keto reductase family 1 member C1


(Homo sapiens (human))
BDBM50396731
PNG
(CHEMBL2172254)
Show SMILES OC(=O)COc1ccc2c(c1)oc(=O)c1ccccc21
Show InChI InChI=1S/C15H10O5/c16-14(17)8-19-9-5-6-11-10-3-1-2-4-12(10)15(18)20-13(11)7-9/h1-7H,8H2,(H,16,17)
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4.00E+3n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C1 assessed as 1-acenaphthenol oxidation by spectrophotometry


Citation and Details
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C1


(Homo sapiens (human))
BDBM50293435
PNG
(2-(4-Chlorobenzylidene)cyclopentanone | CHEMBL5623...)
Show SMILES Clc1ccc(C=C2CCCC2=O)cc1
Show InChI InChI=1S/C12H11ClO/c13-11-6-4-9(5-7-11)8-10-2-1-3-12(10)14/h4-8H,1-3H2
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1.72E+4n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GST-tagged AKR1C1 expressed in Escherichia coli BL21


Citation and Details
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C1


(Homo sapiens (human))
BDBM50293435
PNG
(2-(4-Chlorobenzylidene)cyclopentanone | CHEMBL5623...)
Show SMILES Clc1ccc(C=C2CCCC2=O)cc1
Show InChI InChI=1S/C12H11ClO/c13-11-6-4-9(5-7-11)8-10-2-1-3-12(10)14/h4-8H,1-3H2
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1.72E+4n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GST-tagged AKR1C1 expressed in Escherichia coli BL21


Citation and Details
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C1


(Homo sapiens (human))
BDBM34643
PNG
(3-(2-carboxyethylamino)-2-naphthalenecarboxylic ac...)
Show SMILES OC(=O)CCNc1cc2ccccc2cc1C(O)=O
Show InChI InChI=1S/C14H13NO4/c16-13(17)5-6-15-12-8-10-4-2-1-3-9(10)7-11(12)14(18)19/h1-4,7-8,15H,5-6H2,(H,16,17)(H,18,19)
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1.90E+4n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C1 assessed as 1-acenaphthenol oxidation by spectrophotometry


Citation and Details
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C1


(Homo sapiens (human))
BDBM50396732
PNG
(CHEMBL2172252)
Show SMILES OC(=O)c1cc(nc2ccccc12)-c1cccc(O)c1
Show InChI InChI=1S/C16H11NO3/c18-11-5-3-4-10(8-11)15-9-13(16(19)20)12-6-1-2-7-14(12)17-15/h1-9,18H,(H,19,20)
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2.70E+4n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C1 assessed as 1-acenaphthenol oxidation by spectrophotometry


Citation and Details
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C1


(Homo sapiens (human))
BDBM50293436
PNG
(2-(4-chlorobenzylidene)cyclopentyl ethyl ether | C...)
Show SMILES CCOC1CCC\C1=C/c1ccc(Cl)cc1
Show InChI InChI=1S/C14H17ClO/c1-2-16-14-5-3-4-12(14)10-11-6-8-13(15)9-7-11/h6-10,14H,2-5H2,1H3/b12-10+
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3.05E+4n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GST-tagged AKR1C1 expressed in Escherichia coli BL21


Citation and Details
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C1


(Homo sapiens (human))
BDBM50293436
PNG
(2-(4-chlorobenzylidene)cyclopentyl ethyl ether | C...)
Show SMILES CCOC1CCC\C1=C/c1ccc(Cl)cc1
Show InChI InChI=1S/C14H17ClO/c1-2-16-14-5-3-4-12(14)10-11-6-8-13(15)9-7-11/h6-10,14H,2-5H2,1H3/b12-10+
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3.05E+4n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GST-tagged AKR1C1 expressed in Escherichia coli BL21


Citation and Details
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C1


(Homo sapiens (human))
BDBM50396739
PNG
(CHEMBL2172243)
Show SMILES NC(=O)c1ccccc1\N=C\c1cccc(O)c1O
Show InChI InChI=1S/C14H12N2O3/c15-14(19)10-5-1-2-6-11(10)16-8-9-4-3-7-12(17)13(9)18/h1-8,17-18H,(H2,15,19)/b16-8+
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3.10E+4n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C1 assessed as 1-acenaphthenol oxidation by spectrophotometry


Citation and Details
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C1


(Homo sapiens (human))
BDBM50293438
PNG
(1-phenylcyclopentanecarboxylic acid | CHEMBL554543)
Show SMILES OC(=O)C1(CCCC1)c1ccccc1
Show InChI InChI=1S/C12H14O2/c13-11(14)12(8-4-5-9-12)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,13,14)
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3.58E+4n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GST-tagged AKR1C1 expressed in Escherichia coli BL21


Citation and Details
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C1


(Homo sapiens (human))
BDBM50293438
PNG
(1-phenylcyclopentanecarboxylic acid | CHEMBL554543)
Show SMILES OC(=O)C1(CCCC1)c1ccccc1
Show InChI InChI=1S/C12H14O2/c13-11(14)12(8-4-5-9-12)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,13,14)
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3.58E+4n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GST-tagged AKR1C1 expressed in Escherichia coli BL21


Citation and Details
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C1


(Homo sapiens (human))
BDBM50293437
PNG
(3-Phenylcyclopentanecarboxylic acid | CHEMBL554283)
Show SMILES OC(=O)C1CCC(C1)c1ccccc1
Show InChI InChI=1S/C12H14O2/c13-12(14)11-7-6-10(8-11)9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H,13,14)
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4.85E+4n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GST-tagged AKR1C1 expressed in Escherichia coli BL21


Citation and Details
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C1


(Homo sapiens (human))
BDBM50396742
PNG
(CHEMBL1373742)
Show SMILES Cc1cc(C(=O)Nc2ccc(O)c(c2)C(O)=O)c(C)o1
Show InChI InChI=1S/C14H13NO5/c1-7-5-10(8(2)20-7)13(17)15-9-3-4-12(16)11(6-9)14(18)19/h3-6,16H,1-2H3,(H,15,17)(H,18,19)
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5.00E+4n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C1 assessed as 1-acenaphthenol oxidation by spectrophotometry


Citation and Details
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C1


(Homo sapiens (human))
BDBM50396743
PNG
(CHEMBL2172255)
Show InChI InChI=1S/C15H15NO4/c17-13-6-11(10-4-2-1-3-5-10)7-14(18)12(13)8-16-9-15(19)20/h1-5,8,11,16H,6-7,9H2,(H,19,20)/b12-8-
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5.60E+4n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C1 assessed as 1-acenaphthenol oxidation by spectrophotometry


Citation and Details
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C1


(Homo sapiens (human))
BDBM50396746
PNG
(CHEMBL2172256)
Show SMILES O=CN1CCN(CC1)C(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C16H16N2O2/c19-12-17-7-9-18(10-8-17)16(20)15-6-5-13-3-1-2-4-14(13)11-15/h1-6,11-12H,7-10H2
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6.40E+4n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C1 assessed as 1-acenaphthenol oxidation by spectrophotometry


Citation and Details
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C1


(Homo sapiens (human))
BDBM50396729
PNG
(CHEMBL1414132)
Show SMILES O=C(c1ccccc1)c1ccc2OCC(=O)NCc2c1
Show InChI InChI=1S/C16H13NO3/c18-15-10-20-14-7-6-12(8-13(14)9-17-15)16(19)11-4-2-1-3-5-11/h1-8H,9-10H2,(H,17,18)
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6.60E+4n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C1 assessed as 1-acenaphthenol oxidation by spectrophotometry


Citation and Details
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C1


(Homo sapiens (human))
BDBM50396744
PNG
(CHEMBL2172257)
Show SMILES O=C(CSc1ncnc2nc[nH]c12)Nc1ccccn1
Show InChI InChI=1S/C12H10N6OS/c19-9(18-8-3-1-2-4-13-8)5-20-12-10-11(15-6-14-10)16-7-17-12/h1-4,6-7H,5H2,(H,13,18,19)(H,14,15,16,17)
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6.90E+4n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C1 assessed as 1-acenaphthenol oxidation by spectrophotometry


Citation and Details
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C1


(Homo sapiens (human))
BDBM50396748
PNG
(CHEMBL366350)
Show SMILES O=C1CCC2(Nc3ccccc3N12)c1ccccc1
Show InChI InChI=1S/C16H14N2O/c19-15-10-11-16(12-6-2-1-3-7-12)17-13-8-4-5-9-14(13)18(15)16/h1-9,17H,10-11H2
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8.36E+4n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Competitive inhibition of human recombinant AKR1C1 assessed as S-tetralol oxidation by Cheng-Prusoff equation analysis


Citation and Details
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C1


(Homo sapiens (human))
BDBM50396745
PNG
(CHEMBL1580175)
Show SMILES CC(=O)Nc1ccc(cc1)C(C#N)c1ccccc1
Show InChI InChI=1S/C16H14N2O/c1-12(19)18-15-9-7-14(8-10-15)16(11-17)13-5-3-2-4-6-13/h2-10,16H,1H3,(H,18,19)
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8.90E+4n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C1 assessed as 1-acenaphthenol oxidation by spectrophotometry


Citation and Details
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C1


(Homo sapiens (human))
BDBM50396733
PNG
(CHEMBL2172251)
Show SMILES Cc1ccn(Cc2cc(C(O)=O)c3ccccc3n2)n1
Show InChI InChI=1S/C15H13N3O2/c1-10-6-7-18(17-10)9-11-8-13(15(19)20)12-4-2-3-5-14(12)16-11/h2-8H,9H2,1H3,(H,19,20)
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9.00E+4n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C1 assessed as 1-acenaphthenol oxidation by spectrophotometry


Citation and Details
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C1


(Homo sapiens (human))
BDBM50396730
PNG
(CHEMBL1328030)
Show SMILES OC(=O)CCNS(=O)(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C13H13NO4S/c15-13(16)7-8-14-19(17,18)12-6-5-10-3-1-2-4-11(10)9-12/h1-6,9,14H,7-8H2,(H,15,16)
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1.03E+5n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C1 assessed as 1-acenaphthenol oxidation by spectrophotometry


Citation and Details
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C1


(Homo sapiens (human))
BDBM50396691
PNG
(CHEMBL449572)
Show SMILES CC\C=C/C[C@@H]1[C@@H](CC(O)=O)CCC1=O
Show InChI InChI=1S/C12H18O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-10H,2,5-8H2,1H3,(H,14,15)/b4-3-/t9-,10-/m1/s1
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1.06E+5n/an/an/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C1 expressed in Escherichia coli BL21(DE3) using phenanthrenequinone as substrate by spectrophotometric analysis


Citation and Details
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C1


(Homo sapiens (human))
BDBM50396747
PNG
(CHEMBL2172241)
Show SMILES Cc1oc(cc1COc1ccccc1C(N)=O)C(N)=O
Show InChI InChI=1S/C14H14N2O4/c1-8-9(6-12(20-8)14(16)18)7-19-11-5-3-2-4-10(11)13(15)17/h2-6H,7H2,1H3,(H2,15,17)(H2,16,18)
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1.22E+5n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C1 assessed as 1-acenaphthenol oxidation by spectrophotometry


Citation and Details
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C1


(Homo sapiens (human))
BDBM50396734
PNG
(CHEMBL1896308)
Show SMILES CN(c1ccc(cc1)C(O)=O)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C14H13NO4S/c1-15(12-9-7-11(8-10-12)14(16)17)20(18,19)13-5-3-2-4-6-13/h2-10H,1H3,(H,16,17)
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1.24E+5n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C1 assessed as 1-acenaphthenol oxidation by spectrophotometry


Citation and Details
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C1


(Homo sapiens (human))
BDBM26269
PNG
(3,5-dichloro-2-hydroxybenzoic acid | 3,5-dichloros...)
Show SMILES OC(=O)c1cc(Cl)cc(Cl)c1O
Show InChI InChI=1S/C7H4Cl2O3/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,10H,(H,11,12)
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n/an/a 6n/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of 20-alpha HSD (unknown origin)


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldo-keto reductase family 1 member C1


(Homo sapiens (human))
BDBM50249793
PNG
(3',3'',5',5''-tetrabromophenolphthalein | CHEMBL52...)
Show SMILES Oc1c(Br)cc(cc1Br)C1(OC(=O)c2ccccc12)c1cc(Br)c(O)c(Br)c1
Show InChI InChI=1S/C20H10Br4O4/c21-13-5-9(6-14(22)17(13)25)20(10-7-15(23)18(26)16(24)8-10)12-4-2-1-3-11(12)19(27)28-20/h1-8,25-26H
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n/an/a 33n/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of 20-alpha HSD (unknown origin)


Citation and Details
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C1


(Homo sapiens (human))
BDBM50158460
PNG
((3,5-dibromo-4-hydroxyphenyl)(2-ethyl-1-benzofuran...)
Show SMILES CCc1oc2ccccc2c1C(=O)c1cc(Br)c(O)c(Br)c1
Show InChI InChI=1S/C17H12Br2O3/c1-2-13-15(10-5-3-4-6-14(10)22-13)16(20)9-7-11(18)17(21)12(19)8-9/h3-8,21H,2H2,1H3
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n/an/a 48n/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of 20-alpha HSD (unknown origin)


Citation and Details
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C1


(Homo sapiens (human))
BDBM50330427
PNG
(5-Chloro-4-hydroxybiphenyl-3-carboxylic acid | CHE...)
Show SMILES OC(=O)c1cc(cc(Cl)c1O)-c1ccccc1
Show InChI InChI=1S/C13H9ClO3/c14-11-7-9(8-4-2-1-3-5-8)6-10(12(11)15)13(16)17/h1-7,15H,(H,16,17)
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n/an/a 100n/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of human AKR1C1-mediated progesterone metabolism expressed in bovine aortic endothelial cells assessed as formation of 20alpha-hydroxyprog...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldo-keto reductase family 1 member C1


(Homo sapiens (human))
BDBM50330426
PNG
(5-Fluoro-4-hydroxybiphenyl-3-carboxylic acid | CHE...)
Show SMILES OC(=O)c1cc(cc(F)c1O)-c1ccccc1
Show InChI InChI=1S/C13H9FO3/c14-11-7-9(8-4-2-1-3-5-8)6-10(12(11)15)13(16)17/h1-7,15H,(H,16,17)
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n/an/a 300n/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of human AKR1C1-mediated progesterone metabolism expressed in bovine aortic endothelial cells assessed as formation of 20alpha-hydroxyprog...


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More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Aldo-keto reductase family 1 member C1


(Homo sapiens (human))
BDBM50219490
PNG
(3-Bromo-5-phenylsalicylc acid | 5-bromo-4-hydroxyb...)
Show SMILES OC(=O)c1cc(cc(Br)c1O)-c1ccccc1
Show InChI InChI=1S/C13H9BrO3/c14-11-7-9(8-4-2-1-3-5-8)6-10(12(11)15)13(16)17/h1-7,15H,(H,16,17)
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n/an/a 460n/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of human AKR1C1-mediated progesterone metabolism expressed in bovine aortic endothelial cells assessed as formation of 20alpha-hydroxyprog...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Aldo-keto reductase family 1 member C1


(Homo sapiens (human))
BDBM50219490
PNG
(3-Bromo-5-phenylsalicylc acid | 5-bromo-4-hydroxyb...)
Show SMILES OC(=O)c1cc(cc(Br)c1O)-c1ccccc1
Show InChI InChI=1S/C13H9BrO3/c14-11-7-9(8-4-2-1-3-5-8)6-10(12(11)15)13(16)17/h1-7,15H,(H,16,17)
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n/an/a 460n/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of human recombinant 20-alpha HSD expressed in BAEC assessed as inhibition of progesterone metabolism treated 2 hrs before progesterone ch...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Aldo-keto reductase family 1 member C1


(Homo sapiens (human))
BDBM50396696
PNG
(CHEMBL2172064)
Show SMILES OC(=O)C1CCCN(C1)S(=O)(=O)c1ccc(cc1)-c1cccc(c1)-c1ccccc1
Show InChI InChI=1S/C24H23NO4S/c26-24(27)22-10-5-15-25(17-22)30(28,29)23-13-11-19(12-14-23)21-9-4-8-20(16-21)18-6-2-1-3-7-18/h1-4,6-9,11-14,16,22H,5,10,15,17H2,(H,26,27)
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n/an/a 730n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminal His6-tagged AKR1C1 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-1...


Citation and Details
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C1


(Homo sapiens (human))
BDBM50396716
PNG
(CHEMBL2172091)
Show SMILES OC(=O)c1cccc(c1)S(=O)(=O)N1CCc2cccc(Cl)c2C1
Show InChI InChI=1S/C16H14ClNO4S/c17-15-6-2-3-11-7-8-18(10-14(11)15)23(21,22)13-5-1-4-12(9-13)16(19)20/h1-6,9H,7-8,10H2,(H,19,20)
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n/an/a 740n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminal His6-tagged AKR1C1 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-1...


Citation and Details
More data for this
Ligand-Target Pair
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