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Compile Data Set for Download or QSAR

Found 401 hits Enz. Inhib. hit(s) with Target = 'Aldo-keto reductase family 1 member C2'   
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 C2


(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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1.5n/an/an/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of human AKR1C2 dehydrogenase activity by fluorometric assay


Citation and Details
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(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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14n/an/an/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of human AKR1C2 dehydrogenase activity by fluorometric assay


Citation and Details
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(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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17n/an/an/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of human AKR1C2 dehydrogenase activity by fluorometric assay


Citation and Details
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(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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21n/an/an/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of human AKR1C2 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 C2


(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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26n/an/an/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of human AKR1C2 dehydrogenase activity by fluorometric assay


Citation and Details
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(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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29n/an/an/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of human AKR1C2 dehydrogenase activity by fluorometric assay


Citation and Details
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(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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63n/an/an/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of human AKR1C2 dehydrogenase activity by fluorometric assay


Citation and Details
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(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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70n/an/an/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of human AKR1C2 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 C2


(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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70 -40.8n/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 C2


(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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82n/an/an/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of human recombinant type 3 3-alpha-HSD expressed in Escherichia coli JM109


Citation and Details
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(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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87n/an/an/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of human AKR1C2 dehydrogenase activity by fluorometric assay


Citation and Details
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(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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87n/an/an/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of human recombinant type 3 3-alpha-HSD expressed in Escherichia coli JM109


Citation and Details
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(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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168n/an/an/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of human AKR1C2 dehydrogenase activity by fluorometric assay


Citation and Details
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(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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220n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C2 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 C2


(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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470n/an/an/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of human AKR1C2 dehydrogenase activity by fluorometric assay


Citation and Details
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (human))
BDBM220117
PNG
(US9271961, 4-Carboxy-2',4'-dinitrodiphenyl...)
Show SMILES OC(=O)c1cccc(Nc2ccc(cc2N(=O)=O)N(=O)=O)c1
Show InChI InChI=1S/C13H9N3O6/c17-13(18)8-2-1-3-9(6-8)14-11-5-4-10(15(19)20)7-12(11)16(21)22/h1-7,14H,(H,17,18)
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US Patent
1.32E+3n/an/an/an/an/an/an/an/a



The Trustees of the University of Pennsylvania

US Patent


Assay Description
Compounds may be evaluated as selective reversible inhibitors of AKR1C3 by screening them against homogeneous recombinant AKR1C1-AKR1C4 expressed in ...


US Patent US9271961 (2016)

More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(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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1.97E+3n/an/an/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of human recombinant type 3 3-alpha-HSD expressed in Escherichia coli JM109


Citation and Details
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(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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3.00E+3n/an/an/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of human AKR1C2 dehydrogenase activity by fluorometric assay


Citation and Details
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (human))
BDBM220121
PNG
(US9271961, Cloxazolam)
Show SMILES Clc1ccc2NC(=O)CN3CCOC3(c3ccccc3Cl)c2c1
Show InChI InChI=1/C17H14Cl2N2O2/c18-11-5-6-15-13(9-11)17(12-3-1-2-4-14(12)19)21(7-8-23-17)10-16(22)20-15/h1-6,9H,7-8,10H2,(H,20,22)
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US Patent
>1.00E+4n/an/an/an/an/an/an/an/a



The Trustees of the University of Pennsylvania

US Patent


Assay Description
Compounds may be evaluated as selective reversible inhibitors of AKR1C3 by screening them against homogeneous recombinant AKR1C1-AKR1C4 expressed in ...


US Patent US9271961 (2016)

More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (human))
BDBM50396691
PNG
(CHEMBL449572 | US9271961, Jasmonic acid)
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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1.50E+4n/an/an/an/an/an/an/an/a



The Trustees of the University of Pennsylvania

US Patent


Assay Description
Compounds may be evaluated as selective reversible inhibitors of AKR1C3 by screening them against homogeneous recombinant AKR1C1-AKR1C4 expressed in ...


US Patent US9271961 (2016)

More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (human))
BDBM50396691
PNG
(CHEMBL449572 | US9271961, Jasmonic acid)
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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1.80E+4n/an/an/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C2 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 C2


(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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1.82E+4n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C2 assessed as 1-acenaphthenol oxidation by spectrophotometry


Citation and Details
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(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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2.13E+4n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C2 assessed as 1-acenaphthenol oxidation by spectrophotometry


Citation and Details
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(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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3.30E+4n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C2 assessed as 1-acenaphthenol oxidation by spectrophotometry


Citation and Details
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(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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4.00E+4n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C2 assessed as 1-acenaphthenol oxidation by spectrophotometry


Citation and Details
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(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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4.62E+4n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Competitive inhibition of human recombinant AKR1C2 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 C2


(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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5.73E+4n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C2 assessed as 1-acenaphthenol oxidation by spectrophotometry


Citation and Details
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(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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5.80E+4n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C2 assessed as 1-acenaphthenol oxidation by spectrophotometry


Citation and Details
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(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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9.00E+4n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C2 assessed as 1-acenaphthenol oxidation by spectrophotometry


Citation and Details
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (human))
BDBM17638
PNG
(2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methyl...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(O)=O)c2c1
Show InChI InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)
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US Patent
>1.00E+5n/an/an/an/an/an/an/an/a



The Trustees of the University of Pennsylvania

US Patent


Assay Description
Compounds may be evaluated as selective reversible inhibitors of AKR1C3 by screening them against homogeneous recombinant AKR1C1-AKR1C4 expressed in ...


US Patent US9271961 (2016)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldo-keto reductase family 1 member C2


(Homo sapiens (human))
BDBM220116
PNG
(US9271961, CBM)
Show SMILES COc1ccc2n(cc(CNC(C)=O)c2c1)C(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C19H17ClN2O3/c1-12(23)21-10-14-11-22(18-8-7-16(25-2)9-17(14)18)19(24)13-3-5-15(20)6-4-13/h3-9,11H,10H2,1-2H3,(H,21,23)
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>1.00E+5n/an/an/an/an/an/an/an/a



The Trustees of the University of Pennsylvania

US Patent


Assay Description
Compounds may be evaluated as selective reversible inhibitors of AKR1C3 by screening them against homogeneous recombinant AKR1C1-AKR1C4 expressed in ...


US Patent US9271961 (2016)

More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (human))
BDBM50396749
PNG
(CHEMBL2172258)
Show SMILES Oc1[nH]c(=O)sc1CC(=O)Nc1ccccc1O
Show InChI InChI=1S/C11H10N2O4S/c14-7-4-2-1-3-6(7)12-9(15)5-8-10(16)13-11(17)18-8/h1-4,14,16H,5H2,(H,12,15)(H,13,17)
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1.03E+5n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Competitive inhibition of human recombinant AKR1C2 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 C2


(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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1.19E+5n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C2 assessed as 1-acenaphthenol oxidation by spectrophotometry


Citation and Details
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(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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1.21E+5n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C2 assessed as 1-acenaphthenol oxidation by spectrophotometry


Citation and Details
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(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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1.37E+5n/an/an/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C2 assessed as 1-acenaphthenol oxidation by spectrophotometry


Citation and Details
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (human))
BDBM50427620
PNG
(CHEMBL2323507 | US9346803, 2)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(CCC(O)=O)c(C)c2c1
Show InChI InChI=1S/C20H18ClNO4/c1-12-16-11-15(26-2)7-8-18(16)22(17(12)9-10-19(23)24)20(25)13-3-5-14(21)6-4-13/h3-8,11H,9-10H2,1-2H3,(H,23,24)
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n/an/a 14.5n/an/an/an/an/an/a



Vanderbilt University; The Trustees of the University of Pennsylvania

US Patent


Assay Description
Inhibitors were initially screened for an ability to block the NADP+ dependent oxidation of the artificial substrate S-tetralol catalyzed by AKR1C3. ...


US Patent US9346803 (2016)

More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (human))
BDBM50427627
PNG
(CHEMBL2323474 | US9346803, Table 2, Compound 9: 2-...)
Show SMILES COc1ccc2n(C(=O)c3ccc(cc3)C(F)(F)F)c(C)c(CC(O)=O)c2c1
Show InChI InChI=1S/C20H16F3NO4/c1-11-15(10-18(25)26)16-9-14(28-2)7-8-17(16)24(11)19(27)12-3-5-13(6-4-12)20(21,22)23/h3-9H,10H2,1-2H3,(H,25,26)
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n/an/a 35.7n/an/an/an/an/an/a



Vanderbilt University; The Trustees of the University of Pennsylvania

US Patent


Assay Description
Inhibitors were initially screened for an ability to block the NADP+ dependent oxidation of the artificial substrate S-tetralol catalyzed by AKR1C3. ...


US Patent US9346803 (2016)

More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (human))
BDBM50427628
PNG
(CHEMBL2323472 | US9346803, Table 2, Compound 8: 2-...)
Show SMILES COc1ccc2n(C(=O)c3ccc(CCl)cc3)c(C)c(CC(O)=O)c2c1
Show InChI InChI=1S/C20H18ClNO4/c1-12-16(10-19(23)24)17-9-15(26-2)7-8-18(17)22(12)20(25)14-5-3-13(11-21)4-6-14/h3-9H,10-11H2,1-2H3,(H,23,24)
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n/an/a 40.7n/an/an/an/an/an/a



Vanderbilt University; The Trustees of the University of Pennsylvania

US Patent


Assay Description
Inhibitors were initially screened for an ability to block the NADP+ dependent oxidation of the artificial substrate S-tetralol catalyzed by AKR1C3. ...


US Patent US9346803 (2016)

More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (human))
BDBM50427622
PNG
(CHEMBL2323508 | US9346803, Table 2, Compound 10: 3...)
Show SMILES CCc1c(CCC(O)=O)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12
Show InChI InChI=1S/C21H20ClNO4/c1-3-16-17-12-15(27-2)8-9-19(17)23(18(16)10-11-20(24)25)21(26)13-4-6-14(22)7-5-13/h4-9,12H,3,10-11H2,1-2H3,(H,24,25)
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n/an/a 49.6n/an/an/an/an/an/a



Vanderbilt University; The Trustees of the University of Pennsylvania

US Patent


Assay Description
Inhibitors were initially screened for an ability to block the NADP+ dependent oxidation of the artificial substrate S-tetralol catalyzed by AKR1C3. ...


US Patent US9346803 (2016)

More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (human))
BDBM50427621
PNG
(CHEMBL2323490 | US9346803, 1)
Show SMILES COc1ccc2n(cc(CC(=O)NS(=O)(=O)C(F)(F)F)c2c1)C(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C19H14ClF3N2O5S/c1-30-14-6-7-16-15(9-14)12(8-17(26)24-31(28,29)19(21,22)23)10-25(16)18(27)11-2-4-13(20)5-3-11/h2-7,9-10H,8H2,1H3,(H,24,26)
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n/an/a 50.1n/an/an/an/an/an/a



Vanderbilt University; The Trustees of the University of Pennsylvania

US Patent


Assay Description
Inhibitors were initially screened for an ability to block the NADP+ dependent oxidation of the artificial substrate S-tetralol catalyzed by AKR1C3. ...


US Patent US9346803 (2016)

More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (human))
BDBM50427624
PNG
(CHEMBL2323522 | US9346803, Table 2, Compound 11: 9...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c3CCC(Cc3c2c1)C(O)=O
Show InChI InChI=1S/C21H18ClNO4/c1-27-15-7-9-19-17(11-15)16-10-13(21(25)26)4-8-18(16)23(19)20(24)12-2-5-14(22)6-3-12/h2-3,5-7,9,11,13H,4,8,10H2,1H3,(H,25,26)
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n/an/a 53.5n/an/an/an/an/an/a



Vanderbilt University; The Trustees of the University of Pennsylvania

US Patent


Assay Description
Inhibitors were initially screened for an ability to block the NADP+ dependent oxidation of the artificial substrate S-tetralol catalyzed by AKR1C3. ...


US Patent US9346803 (2016)

More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (human))
BDBM50427629
PNG
(CHEMBL179587 | US9346803, Table 2, Compound 7: 2-[...)
Show SMILES COc1ccc2n(C(=O)c3ccc(C)cc3)c(C)c(CC(O)=O)c2c1
Show InChI InChI=1S/C20H19NO4/c1-12-4-6-14(7-5-12)20(24)21-13(2)16(11-19(22)23)17-10-15(25-3)8-9-18(17)21/h4-10H,11H2,1-3H3,(H,22,23)
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n/an/a 54.5n/an/an/an/an/an/a



Vanderbilt University; The Trustees of the University of Pennsylvania

US Patent


Assay Description
Inhibitors were initially screened for an ability to block the NADP+ dependent oxidation of the artificial substrate S-tetralol catalyzed by AKR1C3. ...


US Patent US9346803 (2016)

More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (human))
BDBM50427625
PNG
(CHEMBL178687 | US9346803, Table 2, Compound 6: 3-[...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CCC(O)=O)c2c1
Show InChI InChI=1S/C20H18ClNO4/c1-12-16(8-10-19(23)24)17-11-15(26-2)7-9-18(17)22(12)20(25)13-3-5-14(21)6-4-13/h3-7,9,11H,8,10H2,1-2H3,(H,23,24)
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n/an/a 57n/an/an/an/an/an/a



Vanderbilt University; The Trustees of the University of Pennsylvania

US Patent


Assay Description
Inhibitors were initially screened for an ability to block the NADP+ dependent oxidation of the artificial substrate S-tetralol catalyzed by AKR1C3. ...


US Patent US9346803 (2016)

More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (human))
BDBM50427626
PNG
(CHEMBL2323481 | US9346803, Table 2, Compound 5: 2-...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)NS(=O)(=O)C(F)(F)F)c2c1
Show InChI InChI=1S/C20H16ClF3N2O5S/c1-11-15(10-18(27)25-32(29,30)20(22,23)24)16-9-14(31-2)7-8-17(16)26(11)19(28)12-3-5-13(21)6-4-12/h3-9H,10H2,1-2H3,(H,25,27)
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US Patent
n/an/a 81n/an/an/an/an/an/a



Vanderbilt University; The Trustees of the University of Pennsylvania

US Patent


Assay Description
Inhibitors were initially screened for an ability to block the NADP+ dependent oxidation of the artificial substrate S-tetralol catalyzed by AKR1C3. ...


US Patent US9346803 (2016)

More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (human))
BDBM50427619
PNG
(CHEMBL2323511 | US9346803, 3)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(CCC(=O)NS(C)(=O)=O)c(C)c2c1
Show InChI InChI=1S/C21H21ClN2O5S/c1-13-17-12-16(29-2)8-9-19(17)24(21(26)14-4-6-15(22)7-5-14)18(13)10-11-20(25)23-30(3,27)28/h4-9,12H,10-11H2,1-3H3,(H,23,25)
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US Patent
n/an/a 93n/an/an/an/an/an/a



Vanderbilt University; The Trustees of the University of Pennsylvania

US Patent


Assay Description
Inhibitors were initially screened for an ability to block the NADP+ dependent oxidation of the artificial substrate S-tetralol catalyzed by AKR1C3. ...


US Patent US9346803 (2016)

More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (human))
BDBM50293598
PNG
(2'-des-methyl indomethacin | CHEMBL503179 | US9346...)
Show SMILES COc1ccc2n(cc(CC(O)=O)c2c1)C(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C18H14ClNO4/c1-24-14-6-7-16-15(9-14)12(8-17(21)22)10-20(16)18(23)11-2-4-13(19)5-3-11/h2-7,9-10H,8H2,1H3,(H,21,22)
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n/an/a 100n/an/an/an/an/an/a



Vanderbilt University; The Trustees of the University of Pennsylvania

US Patent


Assay Description
Inhibitors were initially screened for an ability to block the NADP+ dependent oxidation of the artificial substrate S-tetralol catalyzed by AKR1C3. ...


US Patent US9346803 (2016)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldo-keto reductase family 1 member C2


(Homo sapiens (human))
BDBM50385711
PNG
(CHEMBL22815)
Show SMILES OC(=O)c1ccccc1Nc1cccc(Cl)c1
Show InChI InChI=1S/C13H10ClNO2/c14-9-4-3-5-10(8-9)15-12-7-2-1-6-11(12)13(16)17/h1-8,15H,(H,16,17)
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n/an/a 150n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C2 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay


Citation and Details
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (human))
BDBM50124577
PNG
(CHEMBL3623738)
Show SMILES OC(=O)c1ccccc1Nc1ccc(cc1)S(F)(F)(F)(F)F
Show InChI InChI=1S/C13H10F5NO2S/c14-22(15,16,17,18)10-7-5-9(6-8-10)19-12-4-2-1-3-11(12)13(20)21/h1-8,19H,(H,20,21)
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n/an/a 150n/an/an/an/an/an/a



RWTH Aachen University

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C2 (unknown origin) using S-tetralol as substrate


Bioorg Med Chem Lett 25: 4437-40 (2015)

More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (human))
BDBM50385765
PNG
(CHEMBL2043318)
Show SMILES COc1ccc(C(O)=O)c(Nc2ccc(cc2)[N+]([O-])=O)c1
Show InChI InChI=1S/C14H12N2O5/c1-21-11-6-7-12(14(17)18)13(8-11)15-9-2-4-10(5-3-9)16(19)20/h2-8,15H,1H3,(H,17,18)
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n/an/a 190n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C2 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay


Citation and Details
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (human))
BDBM50385761
PNG
(CHEMBL2043313)
Show SMILES COc1ccc(C(O)=O)c(Nc2cccc(c2)[N+]([O-])=O)c1
Show InChI InChI=1S/C14H12N2O5/c1-21-11-5-6-12(14(17)18)13(8-11)15-9-3-2-4-10(7-9)16(19)20/h2-8,15H,1H3,(H,17,18)
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n/an/a 190n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C2 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay


Citation and Details
More data for this
Ligand-Target Pair
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