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Compile Data Set for Download or QSAR

Found 230 hits of ic50 data for polymerid = 3017   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
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)


J Med Chem 52: 3259-64 (2009)


Article DOI: 10.1021/jm9001633
BindingDB Entry DOI: 10.7270/Q2765F6T
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldo-keto reductase family 1 member C1


(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 17.7n/an/an/an/an/an/a



Vanderbilt University

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)


BindingDB Entry DOI: 10.7270/Q2154FXN
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C1


(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 30.7n/an/an/an/an/an/a



Vanderbilt University

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)


BindingDB Entry DOI: 10.7270/Q2154FXN
More data for this
Ligand-Target Pair
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)


J Med Chem 52: 3259-64 (2009)


Article DOI: 10.1021/jm9001633
BindingDB Entry DOI: 10.7270/Q2765F6T
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)


J Med Chem 52: 3259-64 (2009)


Article DOI: 10.1021/jm9001633
BindingDB Entry DOI: 10.7270/Q2765F6T
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C1


(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=1/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 76.3n/an/an/an/an/an/a



Vanderbilt University

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)


BindingDB Entry DOI: 10.7270/Q2154FXN
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C1


(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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n/an/a>100n/an/an/an/an/an/a



Vanderbilt University

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)


BindingDB Entry DOI: 10.7270/Q2154FXN
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...


Eur J Med Chem 45: 5309-17 (2010)


Article DOI: 10.1016/j.ejmech.2010.08.052
BindingDB Entry DOI: 10.7270/Q2R78FF3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldo-keto reductase family 1 member C1


(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>100n/an/an/an/an/an/a



Vanderbilt University

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)


BindingDB Entry DOI: 10.7270/Q2154FXN
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C1


(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 100n/an/an/an/an/an/a



Vanderbilt University

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)


BindingDB Entry DOI: 10.7270/Q2154FXN
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C1


(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>100n/an/an/an/an/an/a



Vanderbilt University

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)


BindingDB Entry DOI: 10.7270/Q2154FXN
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C1


(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>100n/an/an/an/an/an/a



Vanderbilt University

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)


BindingDB Entry DOI: 10.7270/Q2154FXN
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C1


(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>100n/an/an/an/an/an/a



Vanderbilt University

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)


BindingDB Entry DOI: 10.7270/Q2154FXN
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C1


(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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n/an/a 100n/an/an/an/an/an/a



Vanderbilt University

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)


BindingDB Entry DOI: 10.7270/Q2154FXN
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C1


(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

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)


BindingDB Entry DOI: 10.7270/Q2154FXN
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...


Eur J Med Chem 45: 5309-17 (2010)


Article DOI: 10.1016/j.ejmech.2010.08.052
BindingDB Entry DOI: 10.7270/Q2R78FF3
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Aldo-keto reductase family 1 member C1


(Homo sapiens (Human))
BDBM50466729
PNG
(CHEMBL4293881)
Show SMILES CCCc1n[nH]c2OC(N)=C(C#N)C(c12)c1cc(OC)c(O)c(c1)[N+]([O-])=O
Show InChI InChI=1/C17H17N5O5/c1-3-4-10-14-13(9(7-18)16(19)27-17(14)21-20-10)8-5-11(22(24)25)15(23)12(6-8)26-2/h5-6,13,23H,3-4,19H2,1-2H3,(H,20,21)
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n/an/a 411n/an/an/an/an/an/a



Guangzhou Medical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human AKR1C1 expressed in Escherichia coli BL21 cells in presence of 9,10-phenanthrenequinone and NADPH by fluorescence ass...


Bioorg Med Chem 26: 5934-5943 (2018)

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


(Homo sapiens (Human))
BDBM50466730
PNG
(CHEMBL4291554)
Show SMILES COc1cc(cc(c1O)[N+]([O-])=O)C1c2c(CCC3CCCC3)n[nH]c2OC(N)=C1C#N
Show InChI InChI=1/C21H23N5O5/c1-30-16-9-12(8-15(19(16)27)26(28)29)17-13(10-22)20(23)31-21-18(17)14(24-25-21)7-6-11-4-2-3-5-11/h8-9,11,17,27H,2-7,23H2,1H3,(H,24,25)
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n/an/a 433n/an/an/an/an/an/a



Guangzhou Medical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human AKR1C1 expressed in Escherichia coli BL21 cells in presence of 9,10-phenanthrenequinone and NADPH by fluorescence ass...


Bioorg Med Chem 26: 5934-5943 (2018)

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


(Homo sapiens (Human))
BDBM50466716
PNG
(CHEMBL4287291)
Show SMILES COc1cc(cc(c1O)[N+]([O-])=O)C1c2c(CCC3CCCCC3)n[nH]c2OC(N)=C1C#N
Show InChI InChI=1/C22H25N5O5/c1-31-17-10-13(9-16(20(17)28)27(29)30)18-14(11-23)21(24)32-22-19(18)15(25-26-22)8-7-12-5-3-2-4-6-12/h9-10,12,18,28H,2-8,24H2,1H3,(H,25,26)
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n/an/a 443n/an/an/an/an/an/a



Guangzhou Medical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human AKR1C1 expressed in Escherichia coli BL21 cells in presence of 9,10-phenanthrenequinone and NADPH by fluorescence ass...


Bioorg Med Chem 26: 5934-5943 (2018)

More data for this
Ligand-Target Pair
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...


J Med Chem 52: 3259-64 (2009)


Article DOI: 10.1021/jm9001633
BindingDB Entry DOI: 10.7270/Q2765F6T
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...


Eur J Med Chem 45: 5309-17 (2010)


Article DOI: 10.1016/j.ejmech.2010.08.052
BindingDB Entry DOI: 10.7270/Q2R78FF3
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Aldo-keto reductase family 1 member C1


(Homo sapiens (Human))
BDBM50466720
PNG
(CHEMBL4294478)
Show SMILES CCCc1nn(C)c2OC(N)=C(C#N)C(c12)c1cc(OC)c(O)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C18H19N5O5/c1-4-5-11-15-14(10(8-19)17(20)28-18(15)22(2)21-11)9-6-12(23(25)26)16(24)13(7-9)27-3/h6-7,14,24H,4-5,20H2,1-3H3
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n/an/a 462n/an/an/an/an/an/a



Guangzhou Medical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human AKR1C1 expressed in Escherichia coli BL21 cells in presence of 9,10-phenanthrenequinone and NADPH by fluorescence ass...


Bioorg Med Chem 26: 5934-5943 (2018)

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


(Homo sapiens (Human))
BDBM50466717
PNG
(CHEMBL4294539)
Show SMILES COc1cc(cc(c1O)[N+]([O-])=O)C1c2c(C)n[nH]c2OC(N)=C1C#N
Show InChI InChI=1/C15H13N5O5/c1-6-11-12(8(5-16)14(17)25-15(11)19-18-6)7-3-9(20(22)23)13(21)10(4-7)24-2/h3-4,12,21H,17H2,1-2H3,(H,18,19)
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n/an/a 487n/an/an/an/an/an/a



Guangzhou Medical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human AKR1C1 expressed in Escherichia coli BL21 cells in presence of 9,10-phenanthrenequinone and NADPH by fluorescence ass...


Bioorg Med Chem 26: 5934-5943 (2018)

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


(Homo sapiens (Human))
BDBM50466710
PNG
(CHEMBL4290064)
Show SMILES CCCCCc1n[nH]c2OC(N)=C(C#N)C(c12)c1cc(OC)c(O)c(c1)[N+]([O-])=O
Show InChI InChI=1/C19H21N5O5/c1-3-4-5-6-12-16-15(11(9-20)18(21)29-19(16)23-22-12)10-7-13(24(26)27)17(25)14(8-10)28-2/h7-8,15,25H,3-6,21H2,1-2H3,(H,22,23)
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n/an/a 531n/an/an/an/an/an/a



Guangzhou Medical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human AKR1C1 expressed in Escherichia coli BL21 cells in presence of 9,10-phenanthrenequinone and NADPH by fluorescence ass...


Bioorg Med Chem 26: 5934-5943 (2018)

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


(Homo sapiens (Human))
BDBM50466714
PNG
(CHEMBL4282842)
Show SMILES CCCCCCc1n[nH]c2OC(N)=C(C#N)C(c12)c1cc(OC)c(O)c(c1)[N+]([O-])=O
Show InChI InChI=1/C20H23N5O5/c1-3-4-5-6-7-13-17-16(12(10-21)19(22)30-20(17)24-23-13)11-8-14(25(27)28)18(26)15(9-11)29-2/h8-9,16,26H,3-7,22H2,1-2H3,(H,23,24)
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n/an/a 534n/an/an/an/an/an/a



Guangzhou Medical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human AKR1C1 expressed in Escherichia coli BL21 cells in presence of 9,10-phenanthrenequinone and NADPH by fluorescence ass...


Bioorg Med Chem 26: 5934-5943 (2018)

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


(Homo sapiens (Human))
BDBM50466724
PNG
(CHEMBL4287863)
Show SMILES CCCc1n[nH]c2OC(N)=C(C#N)C(c12)c1ccc(O)c(c1)[N+]([O-])=O
Show InChI InChI=1/C16H15N5O4/c1-2-3-10-14-13(8-4-5-12(22)11(6-8)21(23)24)9(7-17)15(18)25-16(14)20-19-10/h4-6,13,22H,2-3,18H2,1H3,(H,19,20)
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n/an/a 661n/an/an/an/an/an/a



Guangzhou Medical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human AKR1C1 expressed in Escherichia coli BL21 cells in presence of 9,10-phenanthrenequinone and NADPH by fluorescence ass...


Bioorg Med Chem 26: 5934-5943 (2018)

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


(Homo sapiens (Human))
BDBM50067678
PNG
((6alpha)-17-(Acetyloxy)-6-methylpreg-4-ene-3,20-di...)
Show SMILES C[C@H]1C[C@H]2[C@@H]3CC[C@](OC(C)=O)(C(C)=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12
Show InChI InChI=1/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-/s2
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n/an/a 700n/an/an/an/an/an/a



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)


BindingDB Entry DOI: 10.7270/Q27W6B22
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=1/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...


J Med Chem 55: 7746-58 (2012)


Article DOI: 10.1021/jm3007867
BindingDB Entry DOI: 10.7270/Q28K7B6F
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...


J Med Chem 55: 7746-58 (2012)


Article DOI: 10.1021/jm3007867
BindingDB Entry DOI: 10.7270/Q28K7B6F
More data for this
Ligand-Target Pair
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 740n/an/an/an/an/an/a



Guangzhou Medical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human AKR1C1 expressed in Escherichia coli BL21 cells in presence of 9,10-phenanthrenequinone and NADPH by fluorescence ass...


Bioorg Med Chem 26: 5934-5943 (2018)

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


(Homo sapiens (Human))
BDBM50466732
PNG
(CHEMBL4286627)
Show SMILES CCc1n[nH]c2OC(N)=C(C#N)C(c12)c1cc(OC)c(O)c(c1)[N+]([O-])=O
Show InChI InChI=1/C16H15N5O5/c1-3-9-13-12(8(6-17)15(18)26-16(13)20-19-9)7-4-10(21(23)24)14(22)11(5-7)25-2/h4-5,12,22H,3,18H2,1-2H3,(H,19,20)
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n/an/a 790n/an/an/an/an/an/a



Guangzhou Medical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human AKR1C1 expressed in Escherichia coli BL21 cells in presence of 9,10-phenanthrenequinone and NADPH by fluorescence ass...


Bioorg Med Chem 26: 5934-5943 (2018)

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


(Homo sapiens (Human))
BDBM50466713
PNG
(CHEMBL4295234)
Show SMILES COc1cc(cc(c1O)[N+]([O-])=O)C1c2c(CCCc3ccccc3)n[nH]c2OC(N)=C1C#N
Show InChI InChI=1/C23H21N5O5/c1-32-18-11-14(10-17(21(18)29)28(30)31)19-15(12-24)22(25)33-23-20(19)16(26-27-23)9-5-8-13-6-3-2-4-7-13/h2-4,6-7,10-11,19,29H,5,8-9,25H2,1H3,(H,26,27)
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n/an/a 801n/an/an/an/an/an/a



Guangzhou Medical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human AKR1C1 expressed in Escherichia coli BL21 cells in presence of 9,10-phenanthrenequinone and NADPH by fluorescence ass...


Bioorg Med Chem 26: 5934-5943 (2018)

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


(Homo sapiens (Human))
BDBM50466739
PNG
(CHEMBL4279383)
Show SMILES CCCCc1n[nH]c2OC(N)=C(C#N)C(c12)c1cc(OC)c(O)c(c1)[N+]([O-])=O
Show InChI InChI=1/C18H19N5O5/c1-3-4-5-11-15-14(10(8-19)17(20)28-18(15)22-21-11)9-6-12(23(25)26)16(24)13(7-9)27-2/h6-7,14,24H,3-5,20H2,1-2H3,(H,21,22)
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n/an/a 810n/an/an/an/an/an/a



Guangzhou Medical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human AKR1C1 expressed in Escherichia coli BL21 cells in presence of 9,10-phenanthrenequinone and NADPH by fluorescence ass...


Bioorg Med Chem 26: 5934-5943 (2018)

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...


J Med Chem 55: 7746-58 (2012)


Article DOI: 10.1021/jm3007867
BindingDB Entry DOI: 10.7270/Q28K7B6F
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C1


(Homo sapiens (Human))
BDBM50466733
PNG
(CHEMBL4280914)
Show SMILES COc1cc(cc(c1O)[N+]([O-])=O)C1c2c(CC(C)(C)C)n[nH]c2OC(N)=C1C#N
Show InChI InChI=1/C19H21N5O5/c1-19(2,3)7-11-15-14(10(8-20)17(21)29-18(15)23-22-11)9-5-12(24(26)27)16(25)13(6-9)28-4/h5-6,14,25H,7,21H2,1-4H3,(H,22,23)
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n/an/a 844n/an/an/an/an/an/a



Guangzhou Medical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human AKR1C1 expressed in Escherichia coli BL21 cells in presence of 9,10-phenanthrenequinone and NADPH by fluorescence ass...


Bioorg Med Chem 26: 5934-5943 (2018)

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


(Homo sapiens (Human))
BDBM50466735
PNG
(CHEMBL4286233)
Show SMILES COc1cc(cc(c1O)[N+]([O-])=O)C1c2c(CCC(C)C)n[nH]c2OC(N)=C1C#N
Show InChI InChI=1/C19H21N5O5/c1-9(2)4-5-12-16-15(11(8-20)18(21)29-19(16)23-22-12)10-6-13(24(26)27)17(25)14(7-10)28-3/h6-7,9,15,25H,4-5,21H2,1-3H3,(H,22,23)
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n/an/a 870n/an/an/an/an/an/a



Guangzhou Medical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human AKR1C1 expressed in Escherichia coli BL21 cells in presence of 9,10-phenanthrenequinone and NADPH by fluorescence ass...


Bioorg Med Chem 26: 5934-5943 (2018)

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


(Homo sapiens (Human))
BDBM50241817
PNG
(CHEMBL4081954)
Show SMILES Oc1ccc(CCCNC(=O)c2cc3ccc(O)cc3oc2=O)cc1
Show InChI InChI=1S/C19H17NO5/c21-14-6-3-12(4-7-14)2-1-9-20-18(23)16-10-13-5-8-15(22)11-17(13)25-19(16)24/h3-8,10-11,21-22H,1-2,9H2,(H,20,23)
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n/an/a 950n/an/an/an/an/an/a



Gifu Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human AKR1C1 using S-tetralol as substrate


J Med Chem 60: 8441-8455 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00830
BindingDB Entry DOI: 10.7270/Q2NZ89S7
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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n/an/a 980n/an/an/an/an/an/a



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)


BindingDB Entry DOI: 10.7270/Q27W6B22
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldo-keto reductase family 1 member C1


(Homo sapiens (Human))
BDBM50466711
PNG
(CHEMBL4290009)
Show SMILES CCCc1nn(C2CCCC2)c2OC(N)=C(C#N)C(c12)c1cc(OC)c(O)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C22H25N5O5/c1-3-6-15-19-18(12-9-16(27(29)30)20(28)17(10-12)31-2)14(11-23)21(24)32-22(19)26(25-15)13-7-4-5-8-13/h9-10,13,18,28H,3-8,24H2,1-2H3
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n/an/a 1.05E+3n/an/an/an/an/an/a



Guangzhou Medical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human AKR1C1 expressed in Escherichia coli BL21 cells in presence of 9,10-phenanthrenequinone and NADPH by fluorescence ass...


Bioorg Med Chem 26: 5934-5943 (2018)

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


(Homo sapiens (Human))
BDBM50466719
PNG
(CHEMBL4279326)
Show SMILES CCCc1nn(C2CCOC2)c2OC(N)=C(C#N)C(c12)c1cc(OC)c(O)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C21H23N5O6/c1-3-4-14-18-17(11-7-15(26(28)29)19(27)16(8-11)30-2)13(9-22)20(23)32-21(18)25(24-14)12-5-6-31-10-12/h7-8,12,17,27H,3-6,10,23H2,1-2H3
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n/an/a 1.09E+3n/an/an/an/an/an/a



Guangzhou Medical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human AKR1C1 expressed in Escherichia coli BL21 cells in presence of 9,10-phenanthrenequinone and NADPH by fluorescence ass...


Bioorg Med Chem 26: 5934-5943 (2018)

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


(Homo sapiens (Human))
BDBM50466715
PNG
(CHEMBL4293449)
Show SMILES CCCCCCCc1n[nH]c2OC(N)=C(C#N)C(c12)c1cc(OC)c(O)c(c1)[N+]([O-])=O
Show InChI InChI=1/C21H25N5O5/c1-3-4-5-6-7-8-14-18-17(13(11-22)20(23)31-21(18)25-24-14)12-9-15(26(28)29)19(27)16(10-12)30-2/h9-10,17,27H,3-8,23H2,1-2H3,(H,24,25)
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n/an/a 1.20E+3n/an/an/an/an/an/a



Guangzhou Medical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human AKR1C1 expressed in Escherichia coli BL21 cells in presence of 9,10-phenanthrenequinone and NADPH by fluorescence ass...


Bioorg Med Chem 26: 5934-5943 (2018)

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


(Homo sapiens (Human))
BDBM50466734
PNG
(CHEMBL4278318)
Show SMILES COc1cc(cc(c1O)[N+]([O-])=O)C1c2c(CCCC(C)C)n[nH]c2OC(N)=C1C#N
Show InChI InChI=1/C20H23N5O5/c1-10(2)5-4-6-13-17-16(12(9-21)19(22)30-20(17)24-23-13)11-7-14(25(27)28)18(26)15(8-11)29-3/h7-8,10,16,26H,4-6,22H2,1-3H3,(H,23,24)
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n/an/a 1.21E+3n/an/an/an/an/an/a



Guangzhou Medical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human AKR1C1 expressed in Escherichia coli BL21 cells in presence of 9,10-phenanthrenequinone and NADPH by fluorescence ass...


Bioorg Med Chem 26: 5934-5943 (2018)

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


(Homo sapiens (Human))
BDBM50466708
PNG
(CHEMBL4277845)
Show SMILES CCCc1nn(c2OC(N)=C(C#N)C(c12)c1cc(OC)c(O)c(c1)[N+]([O-])=O)-c1ccccc1F
Show InChI InChI=1S/C23H20FN5O5/c1-3-6-15-20-19(12-9-17(29(31)32)21(30)18(10-12)33-2)13(11-25)22(26)34-23(20)28(27-15)16-8-5-4-7-14(16)24/h4-5,7-10,19,30H,3,6,26H2,1-2H3
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n/an/a 1.27E+3n/an/an/an/an/an/a



Guangzhou Medical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human AKR1C1 expressed in Escherichia coli BL21 cells in presence of 9,10-phenanthrenequinone and NADPH by fluorescence ass...


Bioorg Med Chem 26: 5934-5943 (2018)

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


(Homo sapiens (Human))
BDBM50067678
PNG
((6alpha)-17-(Acetyloxy)-6-methylpreg-4-ene-3,20-di...)
Show SMILES C[C@H]1C[C@H]2[C@@H]3CC[C@](OC(C)=O)(C(C)=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12
Show InChI InChI=1/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-/s2
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n/an/a 1.80E+3n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


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


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


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


J Med Chem 52: 3259-64 (2009)


Article DOI: 10.1021/jm9001633
BindingDB Entry DOI: 10.7270/Q2765F6T
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Aldo-keto reductase family 1 member C1


(Homo sapiens (Human))
BDBM50466731
PNG
(CHEMBL1510262)
Show SMILES CCCc1n[nH]c2OC(N)=C(C#N)C(c12)c1ccc(O)c(OC)c1
Show InChI InChI=1/C17H18N4O3/c1-3-4-11-15-14(9-5-6-12(22)13(7-9)23-2)10(8-18)16(19)24-17(15)21-20-11/h5-7,14,22H,3-4,19H2,1-2H3,(H,20,21)
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n/an/a 2.49E+3n/an/an/an/an/an/a



Guangzhou Medical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human AKR1C1 expressed in Escherichia coli BL21 cells in presence of 9,10-phenanthrenequinone and NADPH by fluorescence ass...


Bioorg Med Chem 26: 5934-5943 (2018)

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


(Homo sapiens (Human))
BDBM50466718
PNG
(CHEMBL4288500)
Show SMILES CCCc1nn(c2OC(N)=C(C#N)C(c12)c1cc(OC)c(O)c(c1)[N+]([O-])=O)-c1ccccn1
Show InChI InChI=1S/C22H20N6O5/c1-3-6-14-19-18(12-9-15(28(30)31)20(29)16(10-12)32-2)13(11-23)21(24)33-22(19)27(26-14)17-7-4-5-8-25-17/h4-5,7-10,18,29H,3,6,24H2,1-2H3
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n/an/a 2.52E+3n/an/an/an/an/an/a



Guangzhou Medical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human AKR1C1 expressed in Escherichia coli BL21 cells in presence of 9,10-phenanthrenequinone and NADPH by fluorescence ass...


Bioorg Med Chem 26: 5934-5943 (2018)

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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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)


Eur J Med Chem 62: 738-44 (2013)


Article DOI: 10.1016/j.ejmech.2013.01.047
BindingDB Entry DOI: 10.7270/Q2H133CX
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 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...


J Med Chem 55: 7746-58 (2012)


Article DOI: 10.1021/jm3007867
BindingDB Entry DOI: 10.7270/Q28K7B6F
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)


Eur J Med Chem 62: 738-44 (2013)


Article DOI: 10.1016/j.ejmech.2013.01.047
BindingDB Entry DOI: 10.7270/Q2H133CX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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