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Compile Data Set for Download or QSAR

Found 237 hits Enz. Inhib. hit(s) with Target = 'Aldo-keto reductase family 1 member C1'   
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))
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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PubMed
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...


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))
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))
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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US Patent
n/an/a 700n/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 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
Aldo-keto reductase family 1 member C1


(Homo sapiens (human))
BDBM50396669
PNG
(CHEMBL2172108)
Show SMILES OC(=O)c1cn(c2ccccc12)S(=O)(=O)c1ccc(Br)cc1
Show InChI InChI=1S/C15H10BrNO4S/c16-10-5-7-11(8-6-10)22(20,21)17-9-13(15(18)19)12-3-1-2-4-14(12)17/h1-9H,(H,18,19)
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n/an/a 830n/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))
BDBM17636
PNG
(2-{[3-(trifluoromethyl)phenyl]amino}benzoic acid |...)
Show SMILES OC(=O)c1ccccc1Nc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C14H10F3NO2/c15-14(16,17)9-4-3-5-10(8-9)18-12-7-2-1-6-11(12)13(19)20/h1-8,18H,(H,19,20)
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US Patent
n/an/a 980n/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 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...


Citation and Details
More data for this
Ligand-Target Pair
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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n/an/a 2.30E+3n/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of 20-alpha HSD


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


(Homo sapiens (human))
BDBM17636
PNG
(2-{[3-(trifluoromethyl)phenyl]amino}benzoic acid |...)
Show SMILES OC(=O)c1ccccc1Nc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C14H10F3NO2/c15-14(16,17)9-4-3-5-10(8-9)18-12-7-2-1-6-11(12)13(19)20/h1-8,18H,(H,19,20)
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n/an/a 2.64E+3n/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
3D
3D Structure (crystal)
Aldo-keto reductase family 1 member C1


(Homo sapiens (human))
BDBM17636
PNG
(2-{[3-(trifluoromethyl)phenyl]amino}benzoic acid |...)
Show SMILES OC(=O)c1ccccc1Nc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C14H10F3NO2/c15-14(16,17)9-4-3-5-10(8-9)18-12-7-2-1-6-11(12)13(19)20/h1-8,18H,(H,19,20)
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n/an/a 2.64E+3n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of AKR1C1 (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))
BDBM22971
PNG
(2-[(2,6-dichloro-3-methylphenyl)amino]benzoic acid...)
Show SMILES Cc1ccc(Cl)c(Nc2ccccc2C(O)=O)c1Cl
Show InChI InChI=1S/C14H11Cl2NO2/c1-8-6-7-10(15)13(12(8)16)17-11-5-3-2-4-9(11)14(18)19/h2-7,17H,1H3,(H,18,19)
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n/an/a 3.16E+3n/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
3D
3D Structure (crystal)
Aldo-keto reductase family 1 member C1


(Homo sapiens (human))
BDBM22971
PNG
(2-[(2,6-dichloro-3-methylphenyl)amino]benzoic acid...)
Show SMILES Cc1ccc(Cl)c(Nc2ccccc2C(O)=O)c1Cl
Show InChI InChI=1S/C14H11Cl2NO2/c1-8-6-7-10(15)13(12(8)16)17-11-5-3-2-4-9(11)14(18)19/h2-7,17H,1H3,(H,18,19)
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n/an/a 3.16E+3n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of AKR1C1 (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))
BDBM50390664
PNG
(CHEMBL2070008)
Show SMILES CCCCOc1cc(ccc1[N+]([O-])=O)C(=O)Nc1ccccc1C(O)=O
Show InChI InChI=1S/C18H18N2O6/c1-2-3-10-26-16-11-12(8-9-15(16)20(24)25)17(21)19-14-7-5-4-6-13(14)18(22)23/h4-9,11H,2-3,10H2,1H3,(H,19,21)(H,22,23)
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n/an/a 3.20E+3n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C1 using 1-acenaphthenol as substrate by spectrophotometry


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


(Homo sapiens (human))
BDBM50396672
PNG
(CHEMBL1443272)
Show SMILES OC(=O)c1cccc(c1)S(=O)(=O)N1Cc2ccccc2C1
Show InChI InChI=1S/C15H13NO4S/c17-15(18)11-6-3-7-14(8-11)21(19,20)16-9-12-4-1-2-5-13(12)10-16/h1-8H,9-10H2,(H,17,18)
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n/an/a 3.89E+3n/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))
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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n/an/a 3.91E+3n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of AKR1C1 (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))
BDBM50385687
PNG
(CHEMBL2041555)
Show SMILES OC(=O)c1cccc(Nc2ccc(cc2[N+]([O-])=O)C(F)(F)F)c1
Show InChI InChI=1S/C14H9F3N2O4/c15-14(16,17)9-4-5-11(12(7-9)19(22)23)18-10-3-1-2-8(6-10)13(20)21/h1-7,18H,(H,20,21)
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n/an/a 4.23E+3n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C1 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 C1


(Homo sapiens (human))
BDBM220123
PNG
(US9271961, BMT 5-119)
Show SMILES OC(=O)c1ccccc1Nc1cc(ccc1N(=O)=O)C(F)(F)F
Show InChI InChI=1S/C14H9F3N2O4/c15-14(16,17)8-5-6-12(19(22)23)11(7-8)18-10-4-2-1-3-9(10)13(20)21/h1-7,18H,(H,20,21)
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US Patent
n/an/a 4.23E+3n/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 C1


(Homo sapiens (human))
BDBM50390663
PNG
(CHEMBL2070007)
Show SMILES CCCCOc1cccc(c1)C(=O)Nc1ccc(Br)cc1C(O)=O
Show InChI InChI=1S/C18H18BrNO4/c1-2-3-9-24-14-6-4-5-12(10-14)17(21)20-16-8-7-13(19)11-15(16)18(22)23/h4-8,10-11H,2-3,9H2,1H3,(H,20,21)(H,22,23)
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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 AKR1C1 using 1-acenaphthenol as substrate by spectrophotometry


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


(Homo sapiens (human))
BDBM50000766
PNG
(CHEMBL12 | DIAZEPAM | US9271961, Diazepam)
Show SMILES CN1c2ccc(Cl)cc2C(=NCC1=O)c1ccccc1
Show InChI InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3
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US Patent
n/an/a 5.60E+3n/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 C1


(Homo sapiens (human))
BDBM150758
PNG
(2-(2-Hydroxyphenyl)-4H-chromen-4-one (3d) | US9271...)
Show SMILES Oc1ccccc1-c1cc(=O)c2ccccc2o1
Show InChI InChI=1S/C15H10O3/c16-12-7-3-1-5-10(12)15-9-13(17)11-6-2-4-8-14(11)18-15/h1-9,16H
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US Patent
n/an/a 6.20E+3n/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 C1


(Homo sapiens (human))
BDBM50385688
PNG
(CHEMBL2041556)
Show SMILES COc1ccc(Nc2cccc(c2)C(O)=O)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C14H12N2O5/c1-21-11-5-6-12(13(8-11)16(19)20)15-10-4-2-3-9(7-10)14(17)18/h2-8,15H,1H3,(H,17,18)
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n/an/a 6.32E+3n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C1 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 C1


(Homo sapiens (human))
BDBM220124
PNG
(US9271961, BMT 4-90)
Show SMILES COc1ccc(c(Nc2ccccc2C(O)=O)c1)N(=O)=O
Show InChI InChI=1S/C14H12N2O5/c1-21-9-6-7-13(16(19)20)12(8-9)15-11-5-3-2-4-10(11)14(17)18/h2-8,15H,1H3,(H,17,18)
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n/an/a 6.32E+3n/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 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...


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


(Homo sapiens (human))
BDBM50396673
PNG
(CHEMBL2172225)
Show SMILES OC(=O)c1cccc(c1)S(=O)(=O)N1CCc2ccccc12
Show InChI InChI=1S/C15H13NO4S/c17-15(18)12-5-3-6-13(10-12)21(19,20)16-9-8-11-4-1-2-7-14(11)16/h1-7,10H,8-9H2,(H,17,18)
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n/an/a 6.61E+3n/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))
BDBM50337281
PNG
(3-[N-(4-nitrophenyl)amino]benzoic acid | CHEMBL168...)
Show SMILES OC(=O)c1cccc(Nc2ccc(cc2)[N+]([O-])=O)c1
Show InChI InChI=1S/C13H10N2O4/c16-13(17)9-2-1-3-11(8-9)14-10-4-6-12(7-5-10)15(18)19/h1-8,14H,(H,16,17)
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US Patent
n/an/a 6.74E+3n/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 C1


(Homo sapiens (human))
BDBM50337281
PNG
(3-[N-(4-nitrophenyl)amino]benzoic acid | CHEMBL168...)
Show SMILES OC(=O)c1cccc(Nc2ccc(cc2)[N+]([O-])=O)c1
Show InChI InChI=1S/C13H10N2O4/c16-13(17)9-2-1-3-11(8-9)14-10-4-6-12(7-5-10)15(18)19/h1-8,14H,(H,16,17)
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n/an/a 6.74E+3n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C1 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 C1


(Homo sapiens (human))
BDBM50337281
PNG
(3-[N-(4-nitrophenyl)amino]benzoic acid | CHEMBL168...)
Show SMILES OC(=O)c1cccc(Nc2ccc(cc2)[N+]([O-])=O)c1
Show InChI InChI=1S/C13H10N2O4/c16-13(17)9-2-1-3-11(8-9)14-10-4-6-12(7-5-10)15(18)19/h1-8,14H,(H,16,17)
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n/an/a 6.74E+3n/an/an/an/an/an/a



Perelman School of Medicine University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C1 assessed as enzyme catalyzed oxidation of S-tetralol by fluorimetric assay


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


(Homo sapiens (human))
BDBM50396695
PNG
(CHEMBL2172121)
Show SMILES OC(=O)c1cccc(c1)S(=O)(=O)N1CCc2cc(Cl)ccc2C1
Show InChI InChI=1S/C16H14ClNO4S/c17-14-5-4-13-10-18(7-6-11(13)8-14)23(21,22)15-3-1-2-12(9-15)16(19)20/h1-5,8-9H,6-7,10H2,(H,19,20)
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n/an/a 7.48E+3n/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))
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...


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


(Homo sapiens (human))
BDBM50390661
PNG
(CHEMBL2070000)
Show SMILES OC(=O)c1cc(Br)ccc1NC(=O)c1ccc(F)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C14H8BrFN2O5/c15-8-2-4-11(9(6-8)14(20)21)17-13(19)7-1-3-10(16)12(5-7)18(22)23/h1-6H,(H,17,19)(H,20,21)
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n/an/a 8.40E+3n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C1 using 1-acenaphthenol as substrate by spectrophotometry


Citation and Details
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...


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


(Homo sapiens (human))
BDBM220115
PNG
(US9271961, 13)
Show SMILES COC(=O)c1cccc(Nc2ccc([N+]([O-])=O)c3ccccc23)c1
Show InChI InChI=1S/C18H14N2O4/c1-24-18(21)12-5-4-6-13(11-12)19-16-9-10-17(20(22)23)15-8-3-2-7-14(15)16/h2-11,19H,1H3
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n/an/a 1.10E+4n/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 C1


(Homo sapiens (human))
BDBM50396697
PNG
(CHEMBL2172060)
Show SMILES OC(=O)C1CCCN(C1)S(=O)(=O)c1ccc(cc1)-c1ccccc1Cl
Show InChI InChI=1S/C18H18ClNO4S/c19-17-6-2-1-5-16(17)13-7-9-15(10-8-13)25(23,24)20-11-3-4-14(12-20)18(21)22/h1-2,5-10,14H,3-4,11-12H2,(H,21,22)
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n/an/a 1.10E+4n/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))
BDBM50382163
PNG
(CHEMBL2023820)
Show SMILES OC(=O)c1cccc(Nc2ccc([N+]([O-])=O)c3ccccc23)c1
Show InChI InChI=1S/C17H12N2O4/c20-17(21)11-4-3-5-12(10-11)18-15-8-9-16(19(22)23)14-7-2-1-6-13(14)15/h1-10,18H,(H,20,21)
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n/an/a 1.11E+4n/an/an/an/an/an/a



Perelman School of Medicine University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C1 assessed as enzyme catalyzed oxidation of S-tetralol by fluorimetric 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))
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...


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


(Homo sapiens (human))
BDBM50029207
PNG
((E)-3-(3,4-Dihydroxy-phenyl)-acrylic acid phenethy...)
Show SMILES Oc1ccc(\C=C\C(=O)OCCc2ccccc2)cc1O
Show InChI InChI=1S/C17H16O4/c18-15-8-6-14(12-16(15)19)7-9-17(20)21-11-10-13-4-2-1-3-5-13/h1-9,12,18-19H,10-11H2/b9-7+
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n/an/a 1.30E+4n/an/an/an/an/an/a



Gifu Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GST-tagged AKR1C1 expressed in Escherichia coli using S-tetralol as substrate by fluorometry


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


(Homo sapiens (human))
BDBM50396720
PNG
(CHEMBL2172123)
Show SMILES OC(=O)c1cccc(c1)S(=O)(=O)N1CCc2cc(I)ccc2C1
Show InChI InChI=1S/C16H14INO4S/c17-14-5-4-13-10-18(7-6-11(13)8-14)23(21,22)15-3-1-2-12(9-15)16(19)20/h1-5,8-9H,6-7,10H2,(H,19,20)
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n/an/a 1.39E+4n/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...


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


(Homo sapiens (human))
BDBM50396698
PNG
(CHEMBL2172081)
Show SMILES OC(=O)c1ccn(n1)S(=O)(=O)c1ccc2ccccc2c1
Show InChI InChI=1S/C14H10N2O4S/c17-14(18)13-7-8-16(15-13)21(19,20)12-6-5-10-3-1-2-4-11(10)9-12/h1-9H,(H,17,18)
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n/an/a 1.50E+4n/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))
BDBM50337282
PNG
(3-[N-(4-acetylphenyl)amino]benzoic acid | CHEMBL16...)
Show SMILES CC(=O)c1ccc(Nc2cccc(c2)C(O)=O)cc1
Show InChI InChI=1S/C15H13NO3/c1-10(17)11-5-7-13(8-6-11)16-14-4-2-3-12(9-14)15(18)19/h2-9,16H,1H3,(H,18,19)
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n/an/a 1.56E+4n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C1 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 C1


(Homo sapiens (human))
BDBM50337282
PNG
(3-[N-(4-acetylphenyl)amino]benzoic acid | CHEMBL16...)
Show SMILES CC(=O)c1ccc(Nc2cccc(c2)C(O)=O)cc1
Show InChI InChI=1S/C15H13NO3/c1-10(17)11-5-7-13(8-6-11)16-14-4-2-3-12(9-14)15(18)19/h2-9,16H,1H3,(H,18,19)
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US Patent
n/an/a 1.56E+4n/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 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...


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


(Homo sapiens (human))
BDBM50396721
PNG
(CHEMBL2172120)
Show SMILES OC(=O)c1cccc(c1)S(=O)(=O)N1CCc2cc(ccc2C1)C#N
Show InChI InChI=1S/C17H14N2O4S/c18-10-12-4-5-15-11-19(7-6-13(15)8-12)24(22,23)16-3-1-2-14(9-16)17(20)21/h1-5,8-9H,6-7,11H2,(H,20,21)
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n/an/a 1.76E+4n/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))
BDBM50427620
PNG
(CHEMBL2323507)
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 1.77E+4n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C1-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol


Citation and Details
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...


Citation and Details
More data for this
Ligand-Target Pair
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