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PubMed code 24411201

Compile data set for download or QSAR
Found 150 hits of Enzyme Inhibition Constant Data   
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 C3


(Homo sapiens (Human))
BDBM50446016
PNG
(CHEMBL3103330)
Show SMILES Clc1ccc(N2CCN(CC2)C(=O)N2CCOCC2)c(Cl)c1
Show InChI InChI=1S/C15H19Cl2N3O2/c16-12-1-2-14(13(17)11-12)18-3-5-19(6-4-18)15(21)20-7-9-22-10-8-20/h1-2,11H,3-10H2
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n/an/a 3n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of AKR1C3 (unknown origin) expressed in human HCT116 cells assessed as formation of PR-104H from PR-104A preincubated for 2 hrs


Bioorg Med Chem 22: 967-77 (2014)


Article DOI: 10.1016/j.bmc.2013.12.050
BindingDB Entry DOI: 10.7270/Q25H7HQM
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C3


(Homo sapiens (Human))
BDBM50446017
PNG
(CHEMBL3103349)
Show SMILES Ic1ccc(cc1)N1CCN(CC1)C(=O)N1CCOCC1
Show InChI InChI=1S/C15H20IN3O2/c16-13-1-3-14(4-2-13)17-5-7-18(8-6-17)15(20)19-9-11-21-12-10-19/h1-4H,5-12H2
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n/an/a 10n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of AKR1C3 (unknown origin) expressed in human HCT116 cells assessed as formation of PR-104H from PR-104A preincubated for 2 hrs


Bioorg Med Chem 22: 967-77 (2014)


Article DOI: 10.1016/j.bmc.2013.12.050
BindingDB Entry DOI: 10.7270/Q25H7HQM
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C3


(Homo sapiens (Human))
BDBM50446018
PNG
(CHEMBL3103348)
Show SMILES Brc1ccc(cc1)N1CCN(CC1)C(=O)N1CCOCC1
Show InChI InChI=1S/C15H20BrN3O2/c16-13-1-3-14(4-2-13)17-5-7-18(8-6-17)15(20)19-9-11-21-12-10-19/h1-4H,5-12H2
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n/an/a 12n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of AKR1C3 (unknown origin) expressed in human HCT116 cells assessed as formation of PR-104H from PR-104A preincubated for 2 hrs


Bioorg Med Chem 22: 967-77 (2014)


Article DOI: 10.1016/j.bmc.2013.12.050
BindingDB Entry DOI: 10.7270/Q25H7HQM
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C3


(Homo sapiens (Human))
BDBM50446014
PNG
(CHEMBL3103332)
Show SMILES OCc1cc(Cl)ccc1N1CCN(CC1)C(=O)N1CCOCC1
Show InChI InChI=1S/C16H22ClN3O3/c17-14-1-2-15(13(11-14)12-21)18-3-5-19(6-4-18)16(22)20-7-9-23-10-8-20/h1-2,11,21H,3-10,12H2
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n/an/a 13n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of AKR1C3 (unknown origin) expressed in human HCT116 cells assessed as formation of PR-104H from PR-104A preincubated for 2 hrs


Bioorg Med Chem 22: 967-77 (2014)


Article DOI: 10.1016/j.bmc.2013.12.050
BindingDB Entry DOI: 10.7270/Q25H7HQM
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C3


(Homo sapiens (Human))
BDBM50446015
PNG
(CHEMBL3103331)
Show SMILES Cc1cc(Cl)ccc1N1CCN(CC1)C(=O)N1CCOCC1
Show InChI InChI=1S/C16H22ClN3O2/c1-13-12-14(17)2-3-15(13)18-4-6-19(7-5-18)16(21)20-8-10-22-11-9-20/h2-3,12H,4-11H2,1H3
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n/an/a 13n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of AKR1C3 (unknown origin) expressed in human HCT116 cells assessed as formation of PR-104H from PR-104A preincubated for 2 hrs


Bioorg Med Chem 22: 967-77 (2014)


Article DOI: 10.1016/j.bmc.2013.12.050
BindingDB Entry DOI: 10.7270/Q25H7HQM
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C3


(Homo sapiens (Human))
BDBM50446019
PNG
(CHEMBL3103347)
Show SMILES Clc1ccc(cc1)N1CCN(CC1)C(=O)N1CCOCC1
Show InChI InChI=1S/C15H20ClN3O2/c16-13-1-3-14(4-2-13)17-5-7-18(8-6-17)15(20)19-9-11-21-12-10-19/h1-4H,5-12H2
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n/an/a 18n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of AKR1C3 (unknown origin) expressed in human HCT116 cells assessed as formation of PR-104H from PR-104A preincubated for 2 hrs


Bioorg Med Chem 22: 967-77 (2014)


Article DOI: 10.1016/j.bmc.2013.12.050
BindingDB Entry DOI: 10.7270/Q25H7HQM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldo-keto reductase family 1 member C3


(Homo sapiens (Human))
BDBM50446020
PNG
(CHEMBL3103346)
Show SMILES FC(F)(F)c1ccc(cc1)N1CCN(CC1)C(=O)N1CCOCC1
Show InChI InChI=1S/C16H20F3N3O2/c17-16(18,19)13-1-3-14(4-2-13)20-5-7-21(8-6-20)15(23)22-9-11-24-12-10-22/h1-4H,5-12H2
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n/an/a 22n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of AKR1C3 (unknown origin) expressed in human HCT116 cells assessed as formation of PR-104H from PR-104A preincubated for 2 hrs


Bioorg Med Chem 22: 967-77 (2014)


Article DOI: 10.1016/j.bmc.2013.12.050
BindingDB Entry DOI: 10.7270/Q25H7HQM
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C3


(Homo sapiens (Human))
BDBM50446016
PNG
(CHEMBL3103330)
Show SMILES Clc1ccc(N2CCN(CC2)C(=O)N2CCOCC2)c(Cl)c1
Show InChI InChI=1S/C15H19Cl2N3O2/c16-12-1-2-14(13(17)11-12)18-3-5-19(6-4-18)15(21)20-7-9-22-10-8-20/h1-2,11H,3-10H2
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n/an/a 25n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C3 (unknown origin) after 1 hr by competitive fluorescence assay


Bioorg Med Chem 22: 967-77 (2014)


Article DOI: 10.1016/j.bmc.2013.12.050
BindingDB Entry DOI: 10.7270/Q25H7HQM
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C3


(Homo sapiens (Human))
BDBM50446013
PNG
(CHEMBL3103334)
Show SMILES Brc1ccc(nc1)N1CCN(CC1)C(=O)N1CCOCC1
Show InChI InChI=1S/C14H19BrN4O2/c15-12-1-2-13(16-11-12)17-3-5-18(6-4-17)14(20)19-7-9-21-10-8-19/h1-2,11H,3-10H2
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n/an/a 31n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of AKR1C3 (unknown origin) expressed in human HCT116 cells assessed as formation of PR-104H from PR-104A preincubated for 2 hrs


Bioorg Med Chem 22: 967-77 (2014)


Article DOI: 10.1016/j.bmc.2013.12.050
BindingDB Entry DOI: 10.7270/Q25H7HQM
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C3


(Homo sapiens (Human))
BDBM50445995
PNG
(CHEMBL3103323)
Show SMILES OCC(=O)N1CCN(CC1)C(=O)N1CCN(CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C17H23ClN4O3/c18-14-1-3-15(4-2-14)19-5-9-21(10-6-19)17(25)22-11-7-20(8-12-22)16(24)13-23/h1-4,23H,5-13H2
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n/an/a 59n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of AKR1C3 (unknown origin) expressed in human HCT116 cells assessed as formation of PR-104H from PR-104A preincubated for 2 hrs


Bioorg Med Chem 22: 967-77 (2014)


Article DOI: 10.1016/j.bmc.2013.12.050
BindingDB Entry DOI: 10.7270/Q25H7HQM
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C3


(Homo sapiens (Human))
BDBM50446017
PNG
(CHEMBL3103349)
Show SMILES Ic1ccc(cc1)N1CCN(CC1)C(=O)N1CCOCC1
Show InChI InChI=1S/C15H20IN3O2/c16-13-1-3-14(4-2-13)17-5-7-18(8-6-17)15(20)19-9-11-21-12-10-19/h1-4H,5-12H2
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n/an/a 67n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C3 (unknown origin) after 1 hr by competitive fluorescence assay


Bioorg Med Chem 22: 967-77 (2014)


Article DOI: 10.1016/j.bmc.2013.12.050
BindingDB Entry DOI: 10.7270/Q25H7HQM
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C3


(Homo sapiens (Human))
BDBM50446020
PNG
(CHEMBL3103346)
Show SMILES FC(F)(F)c1ccc(cc1)N1CCN(CC1)C(=O)N1CCOCC1
Show InChI InChI=1S/C16H20F3N3O2/c17-16(18,19)13-1-3-14(4-2-13)20-5-7-21(8-6-20)15(23)22-9-11-24-12-10-22/h1-4H,5-12H2
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n/an/a 68n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C3 (unknown origin) after 1 hr by competitive fluorescence assay


Bioorg Med Chem 22: 967-77 (2014)


Article DOI: 10.1016/j.bmc.2013.12.050
BindingDB Entry DOI: 10.7270/Q25H7HQM
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C3


(Homo sapiens (Human))
BDBM50446013
PNG
(CHEMBL3103334)
Show SMILES Brc1ccc(nc1)N1CCN(CC1)C(=O)N1CCOCC1
Show InChI InChI=1S/C14H19BrN4O2/c15-12-1-2-13(16-11-12)17-3-5-18(6-4-17)14(20)19-7-9-21-10-8-19/h1-2,11H,3-10H2
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n/an/a 100n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C3 (unknown origin) after 1 hr by competitive fluorescence assay


Bioorg Med Chem 22: 967-77 (2014)


Article DOI: 10.1016/j.bmc.2013.12.050
BindingDB Entry DOI: 10.7270/Q25H7HQM
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C3


(Homo sapiens (Human))
BDBM50446019
PNG
(CHEMBL3103347)
Show SMILES Clc1ccc(cc1)N1CCN(CC1)C(=O)N1CCOCC1
Show InChI InChI=1S/C15H20ClN3O2/c16-13-1-3-14(4-2-13)17-5-7-18(8-6-17)15(20)19-9-11-21-12-10-19/h1-4H,5-12H2
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n/an/a 110n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C3 (unknown origin) after 1 hr by competitive fluorescence assay


Bioorg Med Chem 22: 967-77 (2014)


Article DOI: 10.1016/j.bmc.2013.12.050
BindingDB Entry DOI: 10.7270/Q25H7HQM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldo-keto reductase family 1 member C3


(Homo sapiens (Human))
BDBM50446015
PNG
(CHEMBL3103331)
Show SMILES Cc1cc(Cl)ccc1N1CCN(CC1)C(=O)N1CCOCC1
Show InChI InChI=1S/C16H22ClN3O2/c1-13-12-14(17)2-3-15(13)18-4-6-19(7-5-18)16(21)20-8-10-22-11-9-20/h2-3,12H,4-11H2,1H3
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n/an/a 110n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C3 (unknown origin) after 1 hr by competitive fluorescence assay


Bioorg Med Chem 22: 967-77 (2014)


Article DOI: 10.1016/j.bmc.2013.12.050
BindingDB Entry DOI: 10.7270/Q25H7HQM
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C3


(Homo sapiens (Human))
BDBM50446018
PNG
(CHEMBL3103348)
Show SMILES Brc1ccc(cc1)N1CCN(CC1)C(=O)N1CCOCC1
Show InChI InChI=1S/C15H20BrN3O2/c16-13-1-3-14(4-2-13)17-5-7-18(8-6-17)15(20)19-9-11-21-12-10-19/h1-4H,5-12H2
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n/an/a 140n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C3 (unknown origin) after 1 hr by competitive fluorescence assay


Bioorg Med Chem 22: 967-77 (2014)


Article DOI: 10.1016/j.bmc.2013.12.050
BindingDB Entry DOI: 10.7270/Q25H7HQM
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C3


(Homo sapiens (Human))
BDBM50446014
PNG
(CHEMBL3103332)
Show SMILES OCc1cc(Cl)ccc1N1CCN(CC1)C(=O)N1CCOCC1
Show InChI InChI=1S/C16H22ClN3O3/c17-14-1-2-15(13(11-14)12-21)18-3-5-19(6-4-18)16(22)20-7-9-23-10-8-20/h1-2,11,21H,3-10,12H2
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n/an/a 160n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C3 (unknown origin) after 1 hr by competitive fluorescence assay


Bioorg Med Chem 22: 967-77 (2014)


Article DOI: 10.1016/j.bmc.2013.12.050
BindingDB Entry DOI: 10.7270/Q25H7HQM
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C3


(Homo sapiens (Human))
BDBM50446031
PNG
(CHEMBL3103363)
Show SMILES COc1ccc(cc1)N1CCN(CC1)C(=O)N1CCOCC1
Show InChI InChI=1S/C16H23N3O3/c1-21-15-4-2-14(3-5-15)17-6-8-18(9-7-17)16(20)19-10-12-22-13-11-19/h2-5H,6-13H2,1H3
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n/an/a 350n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C3 (unknown origin) after 1 hr by competitive fluorescence assay


Bioorg Med Chem 22: 967-77 (2014)


Article DOI: 10.1016/j.bmc.2013.12.050
BindingDB Entry DOI: 10.7270/Q25H7HQM
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C3


(Homo sapiens (Human))
BDBM50445994
PNG
(CHEMBL3103324)
Show SMILES Clc1ccc(cc1)N1CCN(CC1)C(=O)N1CCc2ccccc2C1
Show InChI InChI=1S/C20H22ClN3O/c21-18-5-7-19(8-6-18)22-11-13-23(14-12-22)20(25)24-10-9-16-3-1-2-4-17(16)15-24/h1-8H,9-15H2
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n/an/a 350n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C3 (unknown origin) after 1 hr by competitive fluorescence assay


Bioorg Med Chem 22: 967-77 (2014)


Article DOI: 10.1016/j.bmc.2013.12.050
BindingDB Entry DOI: 10.7270/Q25H7HQM
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C3


(Homo sapiens (Human))
BDBM50446022
PNG
(CHEMBL3103335)
Show SMILES Clc1ccc(CN2CCN(CC2)C(=O)N2CCOCC2)cc1
Show InChI InChI=1S/C16H22ClN3O2/c17-15-3-1-14(2-4-15)13-18-5-7-19(8-6-18)16(21)20-9-11-22-12-10-20/h1-4H,5-13H2
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n/an/a 350n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C3 (unknown origin) after 1 hr by competitive fluorescence assay


Bioorg Med Chem 22: 967-77 (2014)


Article DOI: 10.1016/j.bmc.2013.12.050
BindingDB Entry DOI: 10.7270/Q25H7HQM
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C3


(Homo sapiens (Human))
BDBM50446032
PNG
(CHEMBL3103362)
Show SMILES Cc1ccc(cc1)N1CCN(CC1)C(=O)N1CCOCC1
Show InChI InChI=1S/C16H23N3O2/c1-14-2-4-15(5-3-14)17-6-8-18(9-7-17)16(20)19-10-12-21-13-11-19/h2-5H,6-13H2,1H3
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n/an/a 360n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C3 (unknown origin) after 1 hr by competitive fluorescence assay


Bioorg Med Chem 22: 967-77 (2014)


Article DOI: 10.1016/j.bmc.2013.12.050
BindingDB Entry DOI: 10.7270/Q25H7HQM
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C3


(Homo sapiens (Human))
BDBM50445994
PNG
(CHEMBL3103324)
Show SMILES Clc1ccc(cc1)N1CCN(CC1)C(=O)N1CCc2ccccc2C1
Show InChI InChI=1S/C20H22ClN3O/c21-18-5-7-19(8-6-18)22-11-13-23(14-12-22)20(25)24-10-9-16-3-1-2-4-17(16)15-24/h1-8H,9-15H2
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n/an/a 390n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of AKR1C3 (unknown origin) expressed in human HCT116 cells assessed as formation of PR-104H from PR-104A preincubated for 2 hrs


Bioorg Med Chem 22: 967-77 (2014)


Article DOI: 10.1016/j.bmc.2013.12.050
BindingDB Entry DOI: 10.7270/Q25H7HQM
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C3


(Homo sapiens (Human))
BDBM50445995
PNG
(CHEMBL3103323)
Show SMILES OCC(=O)N1CCN(CC1)C(=O)N1CCN(CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C17H23ClN4O3/c18-14-1-3-15(4-2-14)19-5-9-21(10-6-19)17(25)22-11-7-20(8-12-22)16(24)13-23/h1-4,23H,5-13H2
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n/an/a 460n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C3 (unknown origin) after 1 hr by competitive fluorescence assay


Bioorg Med Chem 22: 967-77 (2014)


Article DOI: 10.1016/j.bmc.2013.12.050
BindingDB Entry DOI: 10.7270/Q25H7HQM
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C3


(Homo sapiens (Human))
BDBM50446021
PNG
(CHEMBL3103336)
Show SMILES Clc1ccc(cc1)C(=O)N1CCN(CC1)C(=O)N1CCOCC1
Show InChI InChI=1S/C16H20ClN3O3/c17-14-3-1-13(2-4-14)15(21)18-5-7-19(8-6-18)16(22)20-9-11-23-12-10-20/h1-4H,5-12H2
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n/an/a 480n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C3 (unknown origin) after 1 hr by competitive fluorescence assay


Bioorg Med Chem 22: 967-77 (2014)


Article DOI: 10.1016/j.bmc.2013.12.050
BindingDB Entry DOI: 10.7270/Q25H7HQM
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C3


(Homo sapiens (Human))
BDBM50446027
PNG
(CHEMBL1418164)
Show SMILES Fc1ccc(cc1)N1CCN(CC1)C(=O)N1CCOCC1
Show InChI InChI=1S/C15H20FN3O2/c16-13-1-3-14(4-2-13)17-5-7-18(8-6-17)15(20)19-9-11-21-12-10-19/h1-4H,5-12H2
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n/an/a 500n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C3 (unknown origin) after 1 hr by competitive fluorescence assay


Bioorg Med Chem 22: 967-77 (2014)


Article DOI: 10.1016/j.bmc.2013.12.050
BindingDB Entry DOI: 10.7270/Q25H7HQM
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C3


(Homo sapiens (Human))
BDBM50446023
PNG
(CHEMBL3103333)
Show SMILES Clc1ccc(cn1)N1CCN(CC1)C(=O)N1CCOCC1
Show InChI InChI=1S/C14H19ClN4O2/c15-13-2-1-12(11-16-13)17-3-5-18(6-4-17)14(20)19-7-9-21-10-8-19/h1-2,11H,3-10H2
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n/an/a 530n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C3 (unknown origin) after 1 hr by competitive fluorescence assay


Bioorg Med Chem 22: 967-77 (2014)


Article DOI: 10.1016/j.bmc.2013.12.050
BindingDB Entry DOI: 10.7270/Q25H7HQM
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C3


(Homo sapiens (Human))
BDBM50446024
PNG
(CHEMBL3103356)
Show SMILES [O-][N+](=O)c1ccc(cc1)N1CCN(CC1)C(=O)N1CCOCC1
Show InChI InChI=1S/C15H20N4O4/c20-15(18-9-11-23-12-10-18)17-7-5-16(6-8-17)13-1-3-14(4-2-13)19(21)22/h1-4H,5-12H2
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n/an/a 570n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C3 (unknown origin) after 1 hr by competitive fluorescence assay


Bioorg Med Chem 22: 967-77 (2014)


Article DOI: 10.1016/j.bmc.2013.12.050
BindingDB Entry DOI: 10.7270/Q25H7HQM
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C3


(Homo sapiens (Human))
BDBM50446028
PNG
(CHEMBL3103345)
Show SMILES O=C(N1CCOCC1)N1CCN(CC1)c1ccc(cc1)C#C
Show InChI InChI=1S/C17H21N3O2/c1-2-15-3-5-16(6-4-15)18-7-9-19(10-8-18)17(21)20-11-13-22-14-12-20/h1,3-6H,7-14H2
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n/an/a 660n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C3 (unknown origin) after 1 hr by competitive fluorescence assay


Bioorg Med Chem 22: 967-77 (2014)


Article DOI: 10.1016/j.bmc.2013.12.050
BindingDB Entry DOI: 10.7270/Q25H7HQM
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C3


(Homo sapiens (Human))
BDBM50446034
PNG
(CHEMBL3103359)
Show SMILES FC(F)(F)c1ccccc1N1CCN(CC1)C(=O)N1CCOCC1
Show InChI InChI=1S/C16H20F3N3O2/c17-16(18,19)13-3-1-2-4-14(13)20-5-7-21(8-6-20)15(23)22-9-11-24-12-10-22/h1-4H,5-12H2
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n/an/a 700n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C3 (unknown origin) after 1 hr by competitive fluorescence assay


Bioorg Med Chem 22: 967-77 (2014)


Article DOI: 10.1016/j.bmc.2013.12.050
BindingDB Entry DOI: 10.7270/Q25H7HQM
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C3


(Homo sapiens (Human))
BDBM50446035
PNG
(CHEMBL3103358)
Show SMILES Clc1ccccc1N1CCN(CC1)C(=O)N1CCOCC1
Show InChI InChI=1S/C15H20ClN3O2/c16-13-3-1-2-4-14(13)17-5-7-18(8-6-17)15(20)19-9-11-21-12-10-19/h1-4H,5-12H2
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n/an/a 2.30E+3n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C3 (unknown origin) after 1 hr by competitive fluorescence assay


Bioorg Med Chem 22: 967-77 (2014)


Article DOI: 10.1016/j.bmc.2013.12.050
BindingDB Entry DOI: 10.7270/Q25H7HQM
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C3


(Homo sapiens (Human))
BDBM50446029
PNG
(CHEMBL3103344)
Show SMILES O=C(N1CCOCC1)N1CCN(CC1)c1cnc2ccccc2c1
Show InChI InChI=1S/C18H22N4O2/c23-18(22-9-11-24-12-10-22)21-7-5-20(6-8-21)16-13-15-3-1-2-4-17(15)19-14-16/h1-4,13-14H,5-12H2
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n/an/a 2.90E+3n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C3 (unknown origin) after 1 hr by competitive fluorescence assay


Bioorg Med Chem 22: 967-77 (2014)


Article DOI: 10.1016/j.bmc.2013.12.050
BindingDB Entry DOI: 10.7270/Q25H7HQM
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C3


(Homo sapiens (Human))
BDBM50445996
PNG
(CHEMBL3103328)
Show SMILES Clc1ccc(cc1)N1CC2CC1CN2C(=O)N1CCOCC1
Show InChI InChI=1S/C16H20ClN3O2/c17-12-1-3-13(4-2-12)19-10-15-9-14(19)11-20(15)16(21)18-5-7-22-8-6-18/h1-4,14-15H,5-11H2
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n/an/a 3.70E+3n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C3 (unknown origin) after 1 hr by competitive fluorescence assay


Bioorg Med Chem 22: 967-77 (2014)


Article DOI: 10.1016/j.bmc.2013.12.050
BindingDB Entry DOI: 10.7270/Q25H7HQM
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C3


(Homo sapiens (Human))
BDBM50445998
PNG
(CHEMBL1545268)
Show SMILES Clc1ccc(cc1)N1CCN(CC1)C(=O)N1CCCCC1
Show InChI InChI=1S/C16H22ClN3O/c17-14-4-6-15(7-5-14)18-10-12-20(13-11-18)16(21)19-8-2-1-3-9-19/h4-7H,1-3,8-13H2
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n/an/a 3.80E+3n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C3 (unknown origin) after 1 hr by competitive fluorescence assay


Bioorg Med Chem 22: 967-77 (2014)


Article DOI: 10.1016/j.bmc.2013.12.050
BindingDB Entry DOI: 10.7270/Q25H7HQM
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C3


(Homo sapiens (Human))
BDBM50446030
PNG
(CHEMBL3103365)
Show SMILES O=C(N1CCOCC1)N1CCN(CC1)c1ccc2ccccc2c1
Show InChI InChI=1S/C19H23N3O2/c23-19(22-11-13-24-14-12-22)21-9-7-20(8-10-21)18-6-5-16-3-1-2-4-17(16)15-18/h1-6,15H,7-14H2
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n/an/a 4.90E+3n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C3 (unknown origin) after 1 hr by competitive fluorescence assay


Bioorg Med Chem 22: 967-77 (2014)


Article DOI: 10.1016/j.bmc.2013.12.050
BindingDB Entry DOI: 10.7270/Q25H7HQM
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C3


(Homo sapiens (Human))
BDBM50446033
PNG
(CHEMBL3103360)
Show SMILES Clc1cccc(c1)N1CCN(CC1)C(=O)N1CCOCC1
Show InChI InChI=1S/C15H20ClN3O2/c16-13-2-1-3-14(12-13)17-4-6-18(7-5-17)15(20)19-8-10-21-11-9-19/h1-3,12H,4-11H2
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n/an/a 5.30E+3n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C3 (unknown origin) after 1 hr by competitive fluorescence assay


Bioorg Med Chem 22: 967-77 (2014)


Article DOI: 10.1016/j.bmc.2013.12.050
BindingDB Entry DOI: 10.7270/Q25H7HQM
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C3


(Homo sapiens (Human))
BDBM50446025
PNG
(CHEMBL3103355)
Show SMILES CS(=O)(=O)c1ccc(cc1)N1CCN(CC1)C(=O)N1CCOCC1
Show InChI InChI=1S/C16H23N3O4S/c1-24(21,22)15-4-2-14(3-5-15)17-6-8-18(9-7-17)16(20)19-10-12-23-13-11-19/h2-5H,6-13H2,1H3
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n/an/a 5.52E+3n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C3 (unknown origin) after 1 hr by competitive fluorescence assay


Bioorg Med Chem 22: 967-77 (2014)


Article DOI: 10.1016/j.bmc.2013.12.050
BindingDB Entry DOI: 10.7270/Q25H7HQM
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C3


(Homo sapiens (Human))
BDBM50446036
PNG
(CHEMBL1447127)
Show SMILES O=C(N1CCOCC1)N1CCN(CC1)c1ccccc1
Show InChI InChI=1S/C15H21N3O2/c19-15(18-10-12-20-13-11-18)17-8-6-16(7-9-17)14-4-2-1-3-5-14/h1-5H,6-13H2
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n/an/a 6.10E+3n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C3 (unknown origin) after 1 hr by competitive fluorescence assay


Bioorg Med Chem 22: 967-77 (2014)


Article DOI: 10.1016/j.bmc.2013.12.050
BindingDB Entry DOI: 10.7270/Q25H7HQM
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C3


(Homo sapiens (Human))
BDBM50445997
PNG
(CHEMBL3103341)
Show SMILES Clc1ccc(cc1)N1CCN(CC1)C(=O)N1CCSCC1
Show InChI InChI=1S/C15H20ClN3OS/c16-13-1-3-14(4-2-13)17-5-7-18(8-6-17)15(20)19-9-11-21-12-10-19/h1-4H,5-12H2
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n/an/a 9.10E+3n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C3 (unknown origin) after 1 hr by competitive fluorescence assay


Bioorg Med Chem 22: 967-77 (2014)


Article DOI: 10.1016/j.bmc.2013.12.050
BindingDB Entry DOI: 10.7270/Q25H7HQM
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C3


(Homo sapiens (Human))
BDBM50446046
PNG
(CHEMBL3103357)
Show SMILES Cc1ccccc1N1CCN(CC1)C(=O)N1CCOCC1
Show InChI InChI=1S/C16H23N3O2/c1-14-4-2-3-5-15(14)17-6-8-18(9-7-17)16(20)19-10-12-21-13-11-19/h2-5H,6-13H2,1H3
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n/an/a 1.21E+4n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C3 (unknown origin) after 1 hr by competitive fluorescence assay


Bioorg Med Chem 22: 967-77 (2014)


Article DOI: 10.1016/j.bmc.2013.12.050
BindingDB Entry DOI: 10.7270/Q25H7HQM
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C3


(Homo sapiens (Human))
BDBM50446007
PNG
(CHEMBL3103340)
Show SMILES Clc1ccc(cc1)N1CCN(CC1)C(=O)c1ccncc1
Show InChI InChI=1S/C16H16ClN3O/c17-14-1-3-15(4-2-14)19-9-11-20(12-10-19)16(21)13-5-7-18-8-6-13/h1-8H,9-12H2
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n/an/a 1.26E+4n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C3 (unknown origin) after 1 hr by competitive fluorescence assay


Bioorg Med Chem 22: 967-77 (2014)


Article DOI: 10.1016/j.bmc.2013.12.050
BindingDB Entry DOI: 10.7270/Q25H7HQM
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C3


(Homo sapiens (Human))
BDBM50446045
PNG
(CHEMBL1865699)
Show SMILES COc1ccccc1N1CCN(CC1)C(=O)N1CCOCC1
Show InChI InChI=1S/C16H23N3O3/c1-21-15-5-3-2-4-14(15)17-6-8-18(9-7-17)16(20)19-10-12-22-13-11-19/h2-5H,6-13H2,1H3
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n/an/a 2.03E+4n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C3 (unknown origin) after 1 hr by competitive fluorescence assay


Bioorg Med Chem 22: 967-77 (2014)


Article DOI: 10.1016/j.bmc.2013.12.050
BindingDB Entry DOI: 10.7270/Q25H7HQM
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C3


(Homo sapiens (Human))
BDBM50446002
PNG
(CHEMBL3103322)
Show SMILES OC(=O)C1CCN(CC1)C(=O)N1CCN(CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C17H22ClN3O3/c18-14-1-3-15(4-2-14)19-9-11-21(12-10-19)17(24)20-7-5-13(6-8-20)16(22)23/h1-4,13H,5-12H2,(H,22,23)
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n/an/a 2.19E+4n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C3 (unknown origin) after 1 hr by competitive fluorescence assay


Bioorg Med Chem 22: 967-77 (2014)


Article DOI: 10.1016/j.bmc.2013.12.050
BindingDB Entry DOI: 10.7270/Q25H7HQM
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C3


(Homo sapiens (Human))
BDBM50446000
PNG
(CHEMBL3103326)
Show SMILES Clc1ccc(cc1)N1CCN(CC1)C(=S)N1CCOCC1
Show InChI InChI=1S/C15H20ClN3OS/c16-13-1-3-14(4-2-13)17-5-7-18(8-6-17)15(21)19-9-11-20-12-10-19/h1-4H,5-12H2
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n/an/a>3.00E+4n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C3 (unknown origin) after 1 hr by competitive fluorescence assay


Bioorg Med Chem 22: 967-77 (2014)


Article DOI: 10.1016/j.bmc.2013.12.050
BindingDB Entry DOI: 10.7270/Q25H7HQM
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C3


(Homo sapiens (Human))
BDBM50446006
PNG
(CHEMBL3103342)
Show SMILES Clc1ccc(cc1)N1CCN(CC1)C(=O)N1CCS(=O)CC1
Show InChI InChI=1S/C15H20ClN3O2S/c16-13-1-3-14(4-2-13)17-5-7-18(8-6-17)15(20)19-9-11-22(21)12-10-19/h1-4H,5-12H2
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University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C3 (unknown origin) after 1 hr by competitive fluorescence assay


Bioorg Med Chem 22: 967-77 (2014)


Article DOI: 10.1016/j.bmc.2013.12.050
BindingDB Entry DOI: 10.7270/Q25H7HQM
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C3


(Homo sapiens (Human))
BDBM50446009
PNG
(CHEMBL3103339)
Show SMILES Clc1ccc(cc1)N1CCN(CC1)C(=O)Nc1ccccc1
Show InChI InChI=1S/C17H18ClN3O/c18-14-6-8-16(9-7-14)20-10-12-21(13-11-20)17(22)19-15-4-2-1-3-5-15/h1-9H,10-13H2,(H,19,22)
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University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C3 (unknown origin) after 1 hr by competitive fluorescence assay


Bioorg Med Chem 22: 967-77 (2014)


Article DOI: 10.1016/j.bmc.2013.12.050
BindingDB Entry DOI: 10.7270/Q25H7HQM
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C4


(Homo sapiens (Human))
BDBM50446021
PNG
(CHEMBL3103336)
Show SMILES Clc1ccc(cc1)C(=O)N1CCN(CC1)C(=O)N1CCOCC1
Show InChI InChI=1S/C16H20ClN3O3/c17-14-3-1-13(2-4-14)15(21)18-5-7-19(8-6-18)16(22)20-9-11-23-12-10-20/h1-4H,5-12H2
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University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C4 (unknown origin) after 1 hr by competitive fluorescence assay


Bioorg Med Chem 22: 967-77 (2014)


Article DOI: 10.1016/j.bmc.2013.12.050
BindingDB Entry DOI: 10.7270/Q25H7HQM
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C4


(Homo sapiens (Human))
BDBM50446013
PNG
(CHEMBL3103334)
Show SMILES Brc1ccc(nc1)N1CCN(CC1)C(=O)N1CCOCC1
Show InChI InChI=1S/C14H19BrN4O2/c15-12-1-2-13(16-11-12)17-3-5-18(6-4-17)14(20)19-7-9-21-10-8-19/h1-2,11H,3-10H2
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University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C4 (unknown origin) after 1 hr by competitive fluorescence assay


Bioorg Med Chem 22: 967-77 (2014)


Article DOI: 10.1016/j.bmc.2013.12.050
BindingDB Entry DOI: 10.7270/Q25H7HQM
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C4


(Homo sapiens (Human))
BDBM50446025
PNG
(CHEMBL3103355)
Show SMILES CS(=O)(=O)c1ccc(cc1)N1CCN(CC1)C(=O)N1CCOCC1
Show InChI InChI=1S/C16H23N3O4S/c1-24(21,22)15-4-2-14(3-5-15)17-6-8-18(9-7-17)16(20)19-10-12-23-13-11-19/h2-5H,6-13H2,1H3
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University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C4 (unknown origin) after 1 hr by competitive fluorescence assay


Bioorg Med Chem 22: 967-77 (2014)


Article DOI: 10.1016/j.bmc.2013.12.050
BindingDB Entry DOI: 10.7270/Q25H7HQM
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C4


(Homo sapiens (Human))
BDBM50446026
PNG
(CHEMBL3103350)
Show SMILES COC(=O)c1ccc(cc1)N1CCN(CC1)C(=O)N1CCOCC1
Show InChI InChI=1S/C17H23N3O4/c1-23-16(21)14-2-4-15(5-3-14)18-6-8-19(9-7-18)17(22)20-10-12-24-13-11-20/h2-5H,6-13H2,1H3
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University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C4 (unknown origin) after 1 hr by competitive fluorescence assay


Bioorg Med Chem 22: 967-77 (2014)


Article DOI: 10.1016/j.bmc.2013.12.050
BindingDB Entry DOI: 10.7270/Q25H7HQM
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C4


(Homo sapiens (Human))
BDBM50446017
PNG
(CHEMBL3103349)
Show SMILES Ic1ccc(cc1)N1CCN(CC1)C(=O)N1CCOCC1
Show InChI InChI=1S/C15H20IN3O2/c16-13-1-3-14(4-2-13)17-5-7-18(8-6-17)15(20)19-9-11-21-12-10-19/h1-4H,5-12H2
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University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C4 (unknown origin) after 1 hr by competitive fluorescence assay


Bioorg Med Chem 22: 967-77 (2014)


Article DOI: 10.1016/j.bmc.2013.12.050
BindingDB Entry DOI: 10.7270/Q25H7HQM
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C4


(Homo sapiens (Human))
BDBM50446027
PNG
(CHEMBL1418164)
Show SMILES Fc1ccc(cc1)N1CCN(CC1)C(=O)N1CCOCC1
Show InChI InChI=1S/C15H20FN3O2/c16-13-1-3-14(4-2-13)17-5-7-18(8-6-17)15(20)19-9-11-21-12-10-19/h1-4H,5-12H2
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University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C4 (unknown origin) after 1 hr by competitive fluorescence assay


Bioorg Med Chem 22: 967-77 (2014)


Article DOI: 10.1016/j.bmc.2013.12.050
BindingDB Entry DOI: 10.7270/Q25H7HQM
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C4


(Homo sapiens (Human))
BDBM50446031
PNG
(CHEMBL3103363)
Show SMILES COc1ccc(cc1)N1CCN(CC1)C(=O)N1CCOCC1
Show InChI InChI=1S/C16H23N3O3/c1-21-15-4-2-14(3-5-15)17-6-8-18(9-7-17)16(20)19-10-12-22-13-11-19/h2-5H,6-13H2,1H3
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University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C4 (unknown origin) after 1 hr by competitive fluorescence assay


Bioorg Med Chem 22: 967-77 (2014)


Article DOI: 10.1016/j.bmc.2013.12.050
BindingDB Entry DOI: 10.7270/Q25H7HQM
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C3


(Homo sapiens (Human))
BDBM50446039
PNG
(CHEMBL3103354)
Show SMILES CN(C)C(=O)c1ccc(cc1)N1CCN(CC1)C(=O)N1CCOCC1
Show InChI InChI=1S/C18H26N4O3/c1-19(2)17(23)15-3-5-16(6-4-15)20-7-9-21(10-8-20)18(24)22-11-13-25-14-12-22/h3-6H,7-14H2,1-2H3
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University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C3 (unknown origin) after 1 hr by competitive fluorescence assay


Bioorg Med Chem 22: 967-77 (2014)


Article DOI: 10.1016/j.bmc.2013.12.050
BindingDB Entry DOI: 10.7270/Q25H7HQM
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (Human))
BDBM50446017
PNG
(CHEMBL3103349)
Show SMILES Ic1ccc(cc1)N1CCN(CC1)C(=O)N1CCOCC1
Show InChI InChI=1S/C15H20IN3O2/c16-13-1-3-14(4-2-13)17-5-7-18(8-6-17)15(20)19-9-11-21-12-10-19/h1-4H,5-12H2
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University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C2 (unknown origin) after 1 hr by competitive fluorescence assay


Bioorg Med Chem 22: 967-77 (2014)


Article DOI: 10.1016/j.bmc.2013.12.050
BindingDB Entry DOI: 10.7270/Q25H7HQM
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (Human))
BDBM50446018
PNG
(CHEMBL3103348)
Show SMILES Brc1ccc(cc1)N1CCN(CC1)C(=O)N1CCOCC1
Show InChI InChI=1S/C15H20BrN3O2/c16-13-1-3-14(4-2-13)17-5-7-18(8-6-17)15(20)19-9-11-21-12-10-19/h1-4H,5-12H2
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University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C2 (unknown origin) after 1 hr by competitive fluorescence assay


Bioorg Med Chem 22: 967-77 (2014)


Article DOI: 10.1016/j.bmc.2013.12.050
BindingDB Entry DOI: 10.7270/Q25H7HQM
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (Human))
BDBM50446020
PNG
(CHEMBL3103346)
Show SMILES FC(F)(F)c1ccc(cc1)N1CCN(CC1)C(=O)N1CCOCC1
Show InChI InChI=1S/C16H20F3N3O2/c17-16(18,19)13-1-3-14(4-2-13)20-5-7-21(8-6-20)15(23)22-9-11-24-12-10-22/h1-4H,5-12H2
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University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C2 (unknown origin) after 1 hr by competitive fluorescence assay


Bioorg Med Chem 22: 967-77 (2014)


Article DOI: 10.1016/j.bmc.2013.12.050
BindingDB Entry DOI: 10.7270/Q25H7HQM
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (Human))
BDBM50446031
PNG
(CHEMBL3103363)
Show SMILES COc1ccc(cc1)N1CCN(CC1)C(=O)N1CCOCC1
Show InChI InChI=1S/C16H23N3O3/c1-21-15-4-2-14(3-5-15)17-6-8-18(9-7-17)16(20)19-10-12-22-13-11-19/h2-5H,6-13H2,1H3
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University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C2 (unknown origin) after 1 hr by competitive fluorescence assay


Bioorg Med Chem 22: 967-77 (2014)


Article DOI: 10.1016/j.bmc.2013.12.050
BindingDB Entry DOI: 10.7270/Q25H7HQM
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C1


(Homo sapiens (Human))
BDBM50446013
PNG
(CHEMBL3103334)
Show SMILES Brc1ccc(nc1)N1CCN(CC1)C(=O)N1CCOCC1
Show InChI InChI=1S/C14H19BrN4O2/c15-12-1-2-13(16-11-12)17-3-5-18(6-4-17)14(20)19-7-9-21-10-8-19/h1-2,11H,3-10H2
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University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C1 (unknown origin) after 1 hr by competitive fluorescence assay


Bioorg Med Chem 22: 967-77 (2014)


Article DOI: 10.1016/j.bmc.2013.12.050
BindingDB Entry DOI: 10.7270/Q25H7HQM
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C1


(Homo sapiens (Human))
BDBM50446025
PNG
(CHEMBL3103355)
Show SMILES CS(=O)(=O)c1ccc(cc1)N1CCN(CC1)C(=O)N1CCOCC1
Show InChI InChI=1S/C16H23N3O4S/c1-24(21,22)15-4-2-14(3-5-15)17-6-8-18(9-7-17)16(20)19-10-12-23-13-11-19/h2-5H,6-13H2,1H3
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University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C1 (unknown origin) after 1 hr by competitive fluorescence assay


Bioorg Med Chem 22: 967-77 (2014)


Article DOI: 10.1016/j.bmc.2013.12.050
BindingDB Entry DOI: 10.7270/Q25H7HQM
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C1


(Homo sapiens (Human))
BDBM50446036
PNG
(CHEMBL1447127)
Show SMILES O=C(N1CCOCC1)N1CCN(CC1)c1ccccc1
Show InChI InChI=1S/C15H21N3O2/c19-15(18-10-12-20-13-11-18)17-8-6-16(7-9-17)14-4-2-1-3-5-14/h1-5H,6-13H2
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University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C1 (unknown origin) after 1 hr by competitive fluorescence assay


Bioorg Med Chem 22: 967-77 (2014)


Article DOI: 10.1016/j.bmc.2013.12.050
BindingDB Entry DOI: 10.7270/Q25H7HQM
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C3


(Homo sapiens (Human))
BDBM50446003
PNG
(CHEMBL3103321)
Show SMILES OCCN1CCN(CC1)C(=O)N1CCN(CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C17H25ClN4O2/c18-15-1-3-16(4-2-15)20-9-11-22(12-10-20)17(24)21-7-5-19(6-8-21)13-14-23/h1-4,23H,5-14H2
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University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C3 (unknown origin) after 1 hr by competitive fluorescence assay


Bioorg Med Chem 22: 967-77 (2014)


Article DOI: 10.1016/j.bmc.2013.12.050
BindingDB Entry DOI: 10.7270/Q25H7HQM
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C1


(Homo sapiens (Human))
BDBM50445997
PNG
(CHEMBL3103341)
Show SMILES Clc1ccc(cc1)N1CCN(CC1)C(=O)N1CCSCC1
Show InChI InChI=1S/C15H20ClN3OS/c16-13-1-3-14(4-2-13)17-5-7-18(8-6-17)15(20)19-9-11-21-12-10-19/h1-4H,5-12H2
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University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C1 (unknown origin) after 1 hr by competitive fluorescence assay


Bioorg Med Chem 22: 967-77 (2014)


Article DOI: 10.1016/j.bmc.2013.12.050
BindingDB Entry DOI: 10.7270/Q25H7HQM
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C4


(Homo sapiens (Human))
BDBM50446022
PNG
(CHEMBL3103335)
Show SMILES Clc1ccc(CN2CCN(CC2)C(=O)N2CCOCC2)cc1
Show InChI InChI=1S/C16H22ClN3O2/c17-15-3-1-14(2-4-15)13-18-5-7-19(8-6-18)16(21)20-9-11-22-12-10-20/h1-4H,5-13H2
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University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C4 (unknown origin) after 1 hr by competitive fluorescence assay


Bioorg Med Chem 22: 967-77 (2014)


Article DOI: 10.1016/j.bmc.2013.12.050
BindingDB Entry DOI: 10.7270/Q25H7HQM
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C4


(Homo sapiens (Human))
BDBM50446015
PNG
(CHEMBL3103331)
Show SMILES Cc1cc(Cl)ccc1N1CCN(CC1)C(=O)N1CCOCC1
Show InChI InChI=1S/C16H22ClN3O2/c1-13-12-14(17)2-3-15(13)18-4-6-19(7-5-18)16(21)20-8-10-22-11-9-20/h2-3,12H,4-11H2,1H3
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University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C4 (unknown origin) after 1 hr by competitive fluorescence assay


Bioorg Med Chem 22: 967-77 (2014)


Article DOI: 10.1016/j.bmc.2013.12.050
BindingDB Entry DOI: 10.7270/Q25H7HQM
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C4


(Homo sapiens (Human))
BDBM50446018
PNG
(CHEMBL3103348)
Show SMILES Brc1ccc(cc1)N1CCN(CC1)C(=O)N1CCOCC1
Show InChI InChI=1S/C15H20BrN3O2/c16-13-1-3-14(4-2-13)17-5-7-18(8-6-17)15(20)19-9-11-21-12-10-19/h1-4H,5-12H2
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University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C4 (unknown origin) after 1 hr by competitive fluorescence assay


Bioorg Med Chem 22: 967-77 (2014)


Article DOI: 10.1016/j.bmc.2013.12.050
BindingDB Entry DOI: 10.7270/Q25H7HQM
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C4


(Homo sapiens (Human))
BDBM50446035
PNG
(CHEMBL3103358)
Show SMILES Clc1ccccc1N1CCN(CC1)C(=O)N1CCOCC1
Show InChI InChI=1S/C15H20ClN3O2/c16-13-3-1-2-4-14(13)17-5-7-18(8-6-17)15(20)19-9-11-21-12-10-19/h1-4H,5-12H2
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University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C4 (unknown origin) after 1 hr by competitive fluorescence assay


Bioorg Med Chem 22: 967-77 (2014)


Article DOI: 10.1016/j.bmc.2013.12.050
BindingDB Entry DOI: 10.7270/Q25H7HQM
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C3


(Homo sapiens (Human))
BDBM50446040
PNG
(CHEMBL3103353)
Show SMILES CNC(=O)c1ccc(cc1)N1CCN(CC1)C(=O)N1CCOCC1
Show InChI InChI=1S/C17H24N4O3/c1-18-16(22)14-2-4-15(5-3-14)19-6-8-20(9-7-19)17(23)21-10-12-24-13-11-21/h2-5H,6-13H2,1H3,(H,18,22)
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University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C3 (unknown origin) after 1 hr by competitive fluorescence assay


Bioorg Med Chem 22: 967-77 (2014)


Article DOI: 10.1016/j.bmc.2013.12.050
BindingDB Entry DOI: 10.7270/Q25H7HQM
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (Human))
BDBM50446021
PNG
(CHEMBL3103336)
Show SMILES Clc1ccc(cc1)C(=O)N1CCN(CC1)C(=O)N1CCOCC1
Show InChI InChI=1S/C16H20ClN3O3/c17-14-3-1-13(2-4-14)15(21)18-5-7-19(8-6-18)16(22)20-9-11-23-12-10-20/h1-4H,5-12H2
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University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C2 (unknown origin) after 1 hr by competitive fluorescence assay


Bioorg Med Chem 22: 967-77 (2014)


Article DOI: 10.1016/j.bmc.2013.12.050
BindingDB Entry DOI: 10.7270/Q25H7HQM
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (Human))
BDBM50446015
PNG
(CHEMBL3103331)
Show SMILES Cc1cc(Cl)ccc1N1CCN(CC1)C(=O)N1CCOCC1
Show InChI InChI=1S/C16H22ClN3O2/c1-13-12-14(17)2-3-15(13)18-4-6-19(7-5-18)16(21)20-8-10-22-11-9-20/h2-3,12H,4-11H2,1H3
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University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C2 (unknown origin) after 1 hr by competitive fluorescence assay


Bioorg Med Chem 22: 967-77 (2014)


Article DOI: 10.1016/j.bmc.2013.12.050
BindingDB Entry DOI: 10.7270/Q25H7HQM
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (Human))
BDBM50446034
PNG
(CHEMBL3103359)
Show SMILES FC(F)(F)c1ccccc1N1CCN(CC1)C(=O)N1CCOCC1
Show InChI InChI=1S/C16H20F3N3O2/c17-16(18,19)13-3-1-2-4-14(13)20-5-7-21(8-6-20)15(23)22-9-11-24-12-10-22/h1-4H,5-12H2
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University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C2 (unknown origin) after 1 hr by competitive fluorescence assay


Bioorg Med Chem 22: 967-77 (2014)


Article DOI: 10.1016/j.bmc.2013.12.050
BindingDB Entry DOI: 10.7270/Q25H7HQM
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (Human))
BDBM50446035
PNG
(CHEMBL3103358)
Show SMILES Clc1ccccc1N1CCN(CC1)C(=O)N1CCOCC1
Show InChI InChI=1S/C15H20ClN3O2/c16-13-3-1-2-4-14(13)17-5-7-18(8-6-17)15(20)19-9-11-21-12-10-19/h1-4H,5-12H2
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University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C2 (unknown origin) after 1 hr by competitive fluorescence assay


Bioorg Med Chem 22: 967-77 (2014)


Article DOI: 10.1016/j.bmc.2013.12.050
BindingDB Entry DOI: 10.7270/Q25H7HQM
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (Human))
BDBM50446036
PNG
(CHEMBL1447127)
Show SMILES O=C(N1CCOCC1)N1CCN(CC1)c1ccccc1
Show InChI InChI=1S/C15H21N3O2/c19-15(18-10-12-20-13-11-18)17-8-6-16(7-9-17)14-4-2-1-3-5-14/h1-5H,6-13H2
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University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C2 (unknown origin) after 1 hr by competitive fluorescence assay


Bioorg Med Chem 22: 967-77 (2014)


Article DOI: 10.1016/j.bmc.2013.12.050
BindingDB Entry DOI: 10.7270/Q25H7HQM
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C1


(Homo sapiens (Human))
BDBM50446019
PNG
(CHEMBL3103347)
Show SMILES Clc1ccc(cc1)N1CCN(CC1)C(=O)N1CCOCC1
Show InChI InChI=1S/C15H20ClN3O2/c16-13-1-3-14(4-2-13)17-5-7-18(8-6-17)15(20)19-9-11-21-12-10-19/h1-4H,5-12H2
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University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C1 (unknown origin) after 1 hr by competitive fluorescence assay


Bioorg Med Chem 22: 967-77 (2014)


Article DOI: 10.1016/j.bmc.2013.12.050
BindingDB Entry DOI: 10.7270/Q25H7HQM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldo-keto reductase family 1 member C1


(Homo sapiens (Human))
BDBM50446033
PNG
(CHEMBL3103360)
Show SMILES Clc1cccc(c1)N1CCN(CC1)C(=O)N1CCOCC1
Show InChI InChI=1S/C15H20ClN3O2/c16-13-2-1-3-14(12-13)17-4-6-18(7-5-17)15(20)19-8-10-21-11-9-19/h1-3,12H,4-11H2
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University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C1 (unknown origin) after 1 hr by competitive fluorescence assay


Bioorg Med Chem 22: 967-77 (2014)


Article DOI: 10.1016/j.bmc.2013.12.050
BindingDB Entry DOI: 10.7270/Q25H7HQM
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C4


(Homo sapiens (Human))
BDBM50445994
PNG
(CHEMBL3103324)
Show SMILES Clc1ccc(cc1)N1CCN(CC1)C(=O)N1CCc2ccccc2C1
Show InChI InChI=1S/C20H22ClN3O/c21-18-5-7-19(8-6-18)22-11-13-23(14-12-22)20(25)24-10-9-16-3-1-2-4-17(16)15-24/h1-8H,9-15H2
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University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C4 (unknown origin) after 1 hr by competitive fluorescence assay


Bioorg Med Chem 22: 967-77 (2014)


Article DOI: 10.1016/j.bmc.2013.12.050
BindingDB Entry DOI: 10.7270/Q25H7HQM
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (Human))
BDBM50445997
PNG
(CHEMBL3103341)
Show SMILES Clc1ccc(cc1)N1CCN(CC1)C(=O)N1CCSCC1
Show InChI InChI=1S/C15H20ClN3OS/c16-13-1-3-14(4-2-13)17-5-7-18(8-6-17)15(20)19-9-11-21-12-10-19/h1-4H,5-12H2
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n/an/a>3.00E+4n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C2 (unknown origin) after 1 hr by competitive fluorescence assay


Bioorg Med Chem 22: 967-77 (2014)


Article DOI: 10.1016/j.bmc.2013.12.050
BindingDB Entry DOI: 10.7270/Q25H7HQM
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C1


(Homo sapiens (Human))
BDBM50445996
PNG
(CHEMBL3103328)
Show SMILES Clc1ccc(cc1)N1CC2CC1CN2C(=O)N1CCOCC1
Show InChI InChI=1S/C16H20ClN3O2/c17-12-1-3-13(4-2-12)19-10-15-9-14(19)11-20(15)16(21)18-5-7-22-8-6-18/h1-4,14-15H,5-11H2
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University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C1 (unknown origin) after 1 hr by competitive fluorescence assay


Bioorg Med Chem 22: 967-77 (2014)


Article DOI: 10.1016/j.bmc.2013.12.050
BindingDB Entry DOI: 10.7270/Q25H7HQM
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C1


(Homo sapiens (Human))
BDBM50445995
PNG
(CHEMBL3103323)
Show SMILES OCC(=O)N1CCN(CC1)C(=O)N1CCN(CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C17H23ClN4O3/c18-14-1-3-15(4-2-14)19-5-9-21(10-6-19)17(25)22-11-7-20(8-12-22)16(24)13-23/h1-4,23H,5-13H2
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University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C1 (unknown origin) after 1 hr by competitive fluorescence assay


Bioorg Med Chem 22: 967-77 (2014)


Article DOI: 10.1016/j.bmc.2013.12.050
BindingDB Entry DOI: 10.7270/Q25H7HQM
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C4


(Homo sapiens (Human))
BDBM50446030
PNG
(CHEMBL3103365)
Show SMILES O=C(N1CCOCC1)N1CCN(CC1)c1ccc2ccccc2c1
Show InChI InChI=1S/C19H23N3O2/c23-19(22-11-13-24-14-12-22)21-9-7-20(8-10-21)18-6-5-16-3-1-2-4-17(16)15-18/h1-6,15H,7-14H2
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University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C4 (unknown origin) after 1 hr by competitive fluorescence assay


Bioorg Med Chem 22: 967-77 (2014)


Article DOI: 10.1016/j.bmc.2013.12.050
BindingDB Entry DOI: 10.7270/Q25H7HQM
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C4


(Homo sapiens (Human))
BDBM50446034
PNG
(CHEMBL3103359)
Show SMILES FC(F)(F)c1ccccc1N1CCN(CC1)C(=O)N1CCOCC1
Show InChI InChI=1S/C16H20F3N3O2/c17-16(18,19)13-3-1-2-4-14(13)20-5-7-21(8-6-20)15(23)22-9-11-24-12-10-22/h1-4H,5-12H2
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University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C4 (unknown origin) after 1 hr by competitive fluorescence assay


Bioorg Med Chem 22: 967-77 (2014)


Article DOI: 10.1016/j.bmc.2013.12.050
BindingDB Entry DOI: 10.7270/Q25H7HQM
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (Human))
BDBM50446022
PNG
(CHEMBL3103335)
Show SMILES Clc1ccc(CN2CCN(CC2)C(=O)N2CCOCC2)cc1
Show InChI InChI=1S/C16H22ClN3O2/c17-15-3-1-14(2-4-15)13-18-5-7-19(8-6-18)16(21)20-9-11-22-12-10-20/h1-4H,5-13H2
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University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C2 (unknown origin) after 1 hr by competitive fluorescence assay


Bioorg Med Chem 22: 967-77 (2014)


Article DOI: 10.1016/j.bmc.2013.12.050
BindingDB Entry DOI: 10.7270/Q25H7HQM
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (Human))
BDBM50446013
PNG
(CHEMBL3103334)
Show SMILES Brc1ccc(nc1)N1CCN(CC1)C(=O)N1CCOCC1
Show InChI InChI=1S/C14H19BrN4O2/c15-12-1-2-13(16-11-12)17-3-5-18(6-4-17)14(20)19-7-9-21-10-8-19/h1-2,11H,3-10H2
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University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C2 (unknown origin) after 1 hr by competitive fluorescence assay


Bioorg Med Chem 22: 967-77 (2014)


Article DOI: 10.1016/j.bmc.2013.12.050
BindingDB Entry DOI: 10.7270/Q25H7HQM
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (Human))
BDBM50446016
PNG
(CHEMBL3103330)
Show SMILES Clc1ccc(N2CCN(CC2)C(=O)N2CCOCC2)c(Cl)c1
Show InChI InChI=1S/C15H19Cl2N3O2/c16-12-1-2-14(13(17)11-12)18-3-5-19(6-4-18)15(21)20-7-9-22-10-8-20/h1-2,11H,3-10H2
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University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C2 (unknown origin) after 1 hr by competitive fluorescence assay


Bioorg Med Chem 22: 967-77 (2014)


Article DOI: 10.1016/j.bmc.2013.12.050
BindingDB Entry DOI: 10.7270/Q25H7HQM
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (Human))
BDBM50446025
PNG
(CHEMBL3103355)
Show SMILES CS(=O)(=O)c1ccc(cc1)N1CCN(CC1)C(=O)N1CCOCC1
Show InChI InChI=1S/C16H23N3O4S/c1-24(21,22)15-4-2-14(3-5-15)17-6-8-18(9-7-17)16(20)19-10-12-23-13-11-19/h2-5H,6-13H2,1H3
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University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C2 (unknown origin) after 1 hr by competitive fluorescence assay


Bioorg Med Chem 22: 967-77 (2014)


Article DOI: 10.1016/j.bmc.2013.12.050
BindingDB Entry DOI: 10.7270/Q25H7HQM
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (Human))
BDBM50446030
PNG
(CHEMBL3103365)
Show SMILES O=C(N1CCOCC1)N1CCN(CC1)c1ccc2ccccc2c1
Show InChI InChI=1S/C19H23N3O2/c23-19(22-11-13-24-14-12-22)21-9-7-20(8-10-21)18-6-5-16-3-1-2-4-17(16)15-18/h1-6,15H,7-14H2
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University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C2 (unknown origin) after 1 hr by competitive fluorescence assay


Bioorg Med Chem 22: 967-77 (2014)


Article DOI: 10.1016/j.bmc.2013.12.050
BindingDB Entry DOI: 10.7270/Q25H7HQM
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C1


(Homo sapiens (Human))
BDBM50446022
PNG
(CHEMBL3103335)
Show SMILES Clc1ccc(CN2CCN(CC2)C(=O)N2CCOCC2)cc1
Show InChI InChI=1S/C16H22ClN3O2/c17-15-3-1-14(2-4-15)13-18-5-7-19(8-6-18)16(21)20-9-11-22-12-10-20/h1-4H,5-13H2
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University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C1 (unknown origin) after 1 hr by competitive fluorescence assay


Bioorg Med Chem 22: 967-77 (2014)


Article DOI: 10.1016/j.bmc.2013.12.050
BindingDB Entry DOI: 10.7270/Q25H7HQM
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C1


(Homo sapiens (Human))
BDBM50446024
PNG
(CHEMBL3103356)
Show SMILES [O-][N+](=O)c1ccc(cc1)N1CCN(CC1)C(=O)N1CCOCC1
Show InChI InChI=1S/C15H20N4O4/c20-15(18-9-11-23-12-10-18)17-7-5-16(6-8-17)13-1-3-14(4-2-13)19(21)22/h1-4H,5-12H2
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University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C1 (unknown origin) after 1 hr by competitive fluorescence assay


Bioorg Med Chem 22: 967-77 (2014)


Article DOI: 10.1016/j.bmc.2013.12.050
BindingDB Entry DOI: 10.7270/Q25H7HQM
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C3


(Homo sapiens (Human))
BDBM50446011
PNG
(CHEMBL3103338)
Show SMILES Clc1ccc(cc1)N1CCN(CC1)C(=O)C1CCCCC1
Show InChI InChI=1S/C17H23ClN2O/c18-15-6-8-16(9-7-15)19-10-12-20(13-11-19)17(21)14-4-2-1-3-5-14/h6-9,14H,1-5,10-13H2
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University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C3 (unknown origin) after 1 hr by competitive fluorescence assay


Bioorg Med Chem 22: 967-77 (2014)


Article DOI: 10.1016/j.bmc.2013.12.050
BindingDB Entry DOI: 10.7270/Q25H7HQM
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (Human))
BDBM50445996
PNG
(CHEMBL3103328)
Show SMILES Clc1ccc(cc1)N1CC2CC1CN2C(=O)N1CCOCC1
Show InChI InChI=1S/C16H20ClN3O2/c17-12-1-3-13(4-2-12)19-10-15-9-14(19)11-20(15)16(21)18-5-7-22-8-6-18/h1-4,14-15H,5-11H2
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University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C2 (unknown origin) after 1 hr by competitive fluorescence assay


Bioorg Med Chem 22: 967-77 (2014)


Article DOI: 10.1016/j.bmc.2013.12.050
BindingDB Entry DOI: 10.7270/Q25H7HQM
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C4


(Homo sapiens (Human))
BDBM50446014
PNG
(CHEMBL3103332)
Show SMILES OCc1cc(Cl)ccc1N1CCN(CC1)C(=O)N1CCOCC1
Show InChI InChI=1S/C16H22ClN3O3/c17-14-1-2-15(13(11-14)12-21)18-3-5-19(6-4-18)16(22)20-7-9-23-10-8-20/h1-2,11,21H,3-10,12H2
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University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C4 (unknown origin) after 1 hr by competitive fluorescence assay


Bioorg Med Chem 22: 967-77 (2014)


Article DOI: 10.1016/j.bmc.2013.12.050
BindingDB Entry DOI: 10.7270/Q25H7HQM
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C4


(Homo sapiens (Human))
BDBM50446020
PNG
(CHEMBL3103346)
Show SMILES FC(F)(F)c1ccc(cc1)N1CCN(CC1)C(=O)N1CCOCC1
Show InChI InChI=1S/C16H20F3N3O2/c17-16(18,19)13-1-3-14(4-2-13)20-5-7-21(8-6-20)15(23)22-9-11-24-12-10-22/h1-4H,5-12H2
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University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C4 (unknown origin) after 1 hr by competitive fluorescence assay


Bioorg Med Chem 22: 967-77 (2014)


Article DOI: 10.1016/j.bmc.2013.12.050
BindingDB Entry DOI: 10.7270/Q25H7HQM
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C4


(Homo sapiens (Human))
BDBM50446029
PNG
(CHEMBL3103344)
Show SMILES O=C(N1CCOCC1)N1CCN(CC1)c1cnc2ccccc2c1
Show InChI InChI=1S/C18H22N4O2/c23-18(22-9-11-24-12-10-22)21-7-5-20(6-8-21)16-13-15-3-1-2-4-17(15)19-14-16/h1-4,13-14H,5-12H2
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University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C4 (unknown origin) after 1 hr by competitive fluorescence assay


Bioorg Med Chem 22: 967-77 (2014)


Article DOI: 10.1016/j.bmc.2013.12.050
BindingDB Entry DOI: 10.7270/Q25H7HQM
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C1


(Homo sapiens (Human))
BDBM50446016
PNG
(CHEMBL3103330)
Show SMILES Clc1ccc(N2CCN(CC2)C(=O)N2CCOCC2)c(Cl)c1
Show InChI InChI=1S/C15H19Cl2N3O2/c16-12-1-2-14(13(17)11-12)18-3-5-19(6-4-18)15(21)20-7-9-22-10-8-20/h1-2,11H,3-10H2
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University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C1 (unknown origin) after 1 hr by competitive fluorescence assay


Bioorg Med Chem 22: 967-77 (2014)


Article DOI: 10.1016/j.bmc.2013.12.050
BindingDB Entry DOI: 10.7270/Q25H7HQM
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C1


(Homo sapiens (Human))
BDBM50446035
PNG
(CHEMBL3103358)
Show SMILES Clc1ccccc1N1CCN(CC1)C(=O)N1CCOCC1
Show InChI InChI=1S/C15H20ClN3O2/c16-13-3-1-2-4-14(13)17-5-7-18(8-6-17)15(20)19-9-11-21-12-10-19/h1-4H,5-12H2
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University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C1 (unknown origin) after 1 hr by competitive fluorescence assay


Bioorg Med Chem 22: 967-77 (2014)


Article DOI: 10.1016/j.bmc.2013.12.050
BindingDB Entry DOI: 10.7270/Q25H7HQM
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C4


(Homo sapiens (Human))
BDBM50445998
PNG
(CHEMBL1545268)
Show SMILES Clc1ccc(cc1)N1CCN(CC1)C(=O)N1CCCCC1
Show InChI InChI=1S/C16H22ClN3O/c17-14-4-6-15(7-5-14)18-10-12-20(13-11-18)16(21)19-8-2-1-3-9-19/h4-7H,1-3,8-13H2
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University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C4 (unknown origin) after 1 hr by competitive fluorescence assay


Bioorg Med Chem 22: 967-77 (2014)


Article DOI: 10.1016/j.bmc.2013.12.050
BindingDB Entry DOI: 10.7270/Q25H7HQM
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C3


(Homo sapiens (Human))
BDBM50446004
PNG
(CHEMBL3103320)
Show SMILES CN1CCN(CC1)C(=O)N1CCN(CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C16H23ClN4O/c1-18-6-8-20(9-7-18)16(22)21-12-10-19(11-13-21)15-4-2-14(17)3-5-15/h2-5H,6-13H2,1H3
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University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C3 (unknown origin) after 1 hr by competitive fluorescence assay


Bioorg Med Chem 22: 967-77 (2014)


Article DOI: 10.1016/j.bmc.2013.12.050
BindingDB Entry DOI: 10.7270/Q25H7HQM
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C3


(Homo sapiens (Human))
BDBM50446012
PNG
(CHEMBL3103337)
Show SMILES Clc1ccc(cc1)N1CCN(CC1)C(=O)C1CCOCC1
Show InChI InChI=1S/C16H21ClN2O2/c17-14-1-3-15(4-2-14)18-7-9-19(10-8-18)16(20)13-5-11-21-12-6-13/h1-4,13H,5-12H2
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University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C3 (unknown origin) after 1 hr by competitive fluorescence assay


Bioorg Med Chem 22: 967-77 (2014)


Article DOI: 10.1016/j.bmc.2013.12.050
BindingDB Entry DOI: 10.7270/Q25H7HQM
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C4


(Homo sapiens (Human))
BDBM50446016
PNG
(CHEMBL3103330)
Show SMILES Clc1ccc(N2CCN(CC2)C(=O)N2CCOCC2)c(Cl)c1
Show InChI InChI=1S/C15H19Cl2N3O2/c16-12-1-2-14(13(17)11-12)18-3-5-19(6-4-18)15(21)20-7-9-22-10-8-20/h1-2,11H,3-10H2
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University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C4 (unknown origin) after 1 hr by competitive fluorescence assay


Bioorg Med Chem 22: 967-77 (2014)


Article DOI: 10.1016/j.bmc.2013.12.050
BindingDB Entry DOI: 10.7270/Q25H7HQM
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C3


(Homo sapiens (Human))
BDBM50446037
PNG
(CHEMBL3102863)
Show SMILES CS(=O)(=O)Nc1ccc(cc1)N1CCN(CC1)C(=O)N1CCOCC1
Show InChI InChI=1S/C16H24N4O4S/c1-25(22,23)17-14-2-4-15(5-3-14)18-6-8-19(9-7-18)16(21)20-10-12-24-13-11-20/h2-5,17H,6-13H2,1H3
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University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C3 (unknown origin) after 1 hr by competitive fluorescence assay


Bioorg Med Chem 22: 967-77 (2014)


Article DOI: 10.1016/j.bmc.2013.12.050
BindingDB Entry DOI: 10.7270/Q25H7HQM
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C3


(Homo sapiens (Human))
BDBM50446026
PNG
(CHEMBL3103350)
Show SMILES COC(=O)c1ccc(cc1)N1CCN(CC1)C(=O)N1CCOCC1
Show InChI InChI=1S/C17H23N3O4/c1-23-16(21)14-2-4-15(5-3-14)18-6-8-19(9-7-18)17(22)20-10-12-24-13-11-20/h2-5H,6-13H2,1H3
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University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C3 (unknown origin) after 1 hr by competitive fluorescence assay


Bioorg Med Chem 22: 967-77 (2014)


Article DOI: 10.1016/j.bmc.2013.12.050
BindingDB Entry DOI: 10.7270/Q25H7HQM
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (Human))
BDBM50446023
PNG
(CHEMBL3103333)
Show SMILES Clc1ccc(cn1)N1CCN(CC1)C(=O)N1CCOCC1
Show InChI InChI=1S/C14H19ClN4O2/c15-13-2-1-12(11-16-13)17-3-5-18(6-4-17)14(20)19-7-9-21-10-8-19/h1-2,11H,3-10H2
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University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C2 (unknown origin) after 1 hr by competitive fluorescence assay


Bioorg Med Chem 22: 967-77 (2014)


Article DOI: 10.1016/j.bmc.2013.12.050
BindingDB Entry DOI: 10.7270/Q25H7HQM
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (Human))
BDBM50446014
PNG
(CHEMBL3103332)
Show SMILES OCc1cc(Cl)ccc1N1CCN(CC1)C(=O)N1CCOCC1
Show InChI InChI=1S/C16H22ClN3O3/c17-14-1-2-15(13(11-14)12-21)18-3-5-19(6-4-18)16(22)20-7-9-23-10-8-20/h1-2,11,21H,3-10,12H2
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University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C2 (unknown origin) after 1 hr by competitive fluorescence assay


Bioorg Med Chem 22: 967-77 (2014)


Article DOI: 10.1016/j.bmc.2013.12.050
BindingDB Entry DOI: 10.7270/Q25H7HQM
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (Human))
BDBM50446024
PNG
(CHEMBL3103356)
Show SMILES [O-][N+](=O)c1ccc(cc1)N1CCN(CC1)C(=O)N1CCOCC1
Show InChI InChI=1S/C15H20N4O4/c20-15(18-9-11-23-12-10-18)17-7-5-16(6-8-17)13-1-3-14(4-2-13)19(21)22/h1-4H,5-12H2
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University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C2 (unknown origin) after 1 hr by competitive fluorescence assay


Bioorg Med Chem 22: 967-77 (2014)


Article DOI: 10.1016/j.bmc.2013.12.050
BindingDB Entry DOI: 10.7270/Q25H7HQM
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (Human))
BDBM50446027
PNG
(CHEMBL1418164)
Show SMILES Fc1ccc(cc1)N1CCN(CC1)C(=O)N1CCOCC1
Show InChI InChI=1S/C15H20FN3O2/c16-13-1-3-14(4-2-13)17-5-7-18(8-6-17)15(20)19-9-11-21-12-10-19/h1-4H,5-12H2
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University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C2 (unknown origin) after 1 hr by competitive fluorescence assay


Bioorg Med Chem 22: 967-77 (2014)


Article DOI: 10.1016/j.bmc.2013.12.050
BindingDB Entry DOI: 10.7270/Q25H7HQM
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C3


(Homo sapiens (Human))
BDBM50445999
PNG
(CHEMBL3103327)
Show SMILES O=C(N1CCOCC1)N1CCCN(CC1)c1ccccc1
Show InChI InChI=1S/C16H23N3O2/c20-16(19-11-13-21-14-12-19)18-8-4-7-17(9-10-18)15-5-2-1-3-6-15/h1-3,5-6H,4,7-14H2
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University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C3 (unknown origin) after 1 hr by competitive fluorescence assay


Bioorg Med Chem 22: 967-77 (2014)


Article DOI: 10.1016/j.bmc.2013.12.050
BindingDB Entry DOI: 10.7270/Q25H7HQM
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C3


(Homo sapiens (Human))
BDBM50446008
PNG
(CHEMBL1499626)
Show SMILES Clc1ccc(cc1)N1CCN(CC1)C(=O)NC1CCCCC1
Show InChI InChI=1S/C17H24ClN3O/c18-14-6-8-16(9-7-14)20-10-12-21(13-11-20)17(22)19-15-4-2-1-3-5-15/h6-9,15H,1-5,10-13H2,(H,19,22)
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University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C3 (unknown origin) after 1 hr by competitive fluorescence assay


Bioorg Med Chem 22: 967-77 (2014)


Article DOI: 10.1016/j.bmc.2013.12.050
BindingDB Entry DOI: 10.7270/Q25H7HQM
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (Human))
BDBM50445994
PNG
(CHEMBL3103324)
Show SMILES Clc1ccc(cc1)N1CCN(CC1)C(=O)N1CCc2ccccc2C1
Show InChI InChI=1S/C20H22ClN3O/c21-18-5-7-19(8-6-18)22-11-13-23(14-12-22)20(25)24-10-9-16-3-1-2-4-17(16)15-24/h1-8H,9-15H2
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n/an/a>3.00E+4n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C2 (unknown origin) after 1 hr by competitive fluorescence assay


Bioorg Med Chem 22: 967-77 (2014)


Article DOI: 10.1016/j.bmc.2013.12.050
BindingDB Entry DOI: 10.7270/Q25H7HQM
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (Human))
BDBM50445995
PNG
(CHEMBL3103323)
Show SMILES OCC(=O)N1CCN(CC1)C(=O)N1CCN(CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C17H23ClN4O3/c18-14-1-3-15(4-2-14)19-5-9-21(10-6-19)17(25)22-11-7-20(8-12-22)16(24)13-23/h1-4,23H,5-13H2
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University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C2 (unknown origin) after 1 hr by competitive fluorescence assay


Bioorg Med Chem 22: 967-77 (2014)


Article DOI: 10.1016/j.bmc.2013.12.050
BindingDB Entry DOI: 10.7270/Q25H7HQM
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C1


(Homo sapiens (Human))
BDBM50445998
PNG
(CHEMBL1545268)
Show SMILES Clc1ccc(cc1)N1CCN(CC1)C(=O)N1CCCCC1
Show InChI InChI=1S/C16H22ClN3O/c17-14-4-6-15(7-5-14)18-10-12-20(13-11-18)16(21)19-8-2-1-3-9-19/h4-7H,1-3,8-13H2
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University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C1 (unknown origin) after 1 hr by competitive fluorescence assay


Bioorg Med Chem 22: 967-77 (2014)


Article DOI: 10.1016/j.bmc.2013.12.050
BindingDB Entry DOI: 10.7270/Q25H7HQM
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C4


(Homo sapiens (Human))
BDBM50446028
PNG
(CHEMBL3103345)
Show SMILES O=C(N1CCOCC1)N1CCN(CC1)c1ccc(cc1)C#C
Show InChI InChI=1S/C17H21N3O2/c1-2-15-3-5-16(6-4-15)18-7-9-19(10-8-18)17(21)20-11-13-22-14-12-20/h1,3-6H,7-14H2
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University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C4 (unknown origin) after 1 hr by competitive fluorescence assay


Bioorg Med Chem 22: 967-77 (2014)


Article DOI: 10.1016/j.bmc.2013.12.050
BindingDB Entry DOI: 10.7270/Q25H7HQM
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C4


(Homo sapiens (Human))
BDBM50446036
PNG
(CHEMBL1447127)
Show SMILES O=C(N1CCOCC1)N1CCN(CC1)c1ccccc1
Show InChI InChI=1S/C15H21N3O2/c19-15(18-10-12-20-13-11-18)17-8-6-16(7-9-17)14-4-2-1-3-5-14/h1-5H,6-13H2
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University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C4 (unknown origin) after 1 hr by competitive fluorescence assay


Bioorg Med Chem 22: 967-77 (2014)


Article DOI: 10.1016/j.bmc.2013.12.050
BindingDB Entry DOI: 10.7270/Q25H7HQM
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C3


(Homo sapiens (Human))
BDBM50446043
PNG
(CHEMBL3103364)
Show SMILES O=C(N1CCOCC1)N1CCN(CC1)c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C21H25N3O2/c25-21(24-14-16-26-17-15-24)23-12-10-22(11-13-23)20-8-6-19(7-9-20)18-4-2-1-3-5-18/h1-9H,10-17H2
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University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C3 (unknown origin) after 1 hr by competitive fluorescence assay


Bioorg Med Chem 22: 967-77 (2014)


Article DOI: 10.1016/j.bmc.2013.12.050
BindingDB Entry DOI: 10.7270/Q25H7HQM
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (Human))
BDBM50446026
PNG
(CHEMBL3103350)
Show SMILES COC(=O)c1ccc(cc1)N1CCN(CC1)C(=O)N1CCOCC1
Show InChI InChI=1S/C17H23N3O4/c1-23-16(21)14-2-4-15(5-3-14)18-6-8-19(9-7-18)17(22)20-10-12-24-13-11-20/h2-5H,6-13H2,1H3
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University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C2 (unknown origin) after 1 hr by competitive fluorescence assay


Bioorg Med Chem 22: 967-77 (2014)


Article DOI: 10.1016/j.bmc.2013.12.050
BindingDB Entry DOI: 10.7270/Q25H7HQM
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C1


(Homo sapiens (Human))
BDBM50446023
PNG
(CHEMBL3103333)
Show SMILES Clc1ccc(cn1)N1CCN(CC1)C(=O)N1CCOCC1
Show InChI InChI=1S/C14H19ClN4O2/c15-13-2-1-12(11-16-13)17-3-5-18(6-4-17)14(20)19-7-9-21-10-8-19/h1-2,11H,3-10H2
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University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C1 (unknown origin) after 1 hr by competitive fluorescence assay


Bioorg Med Chem 22: 967-77 (2014)


Article DOI: 10.1016/j.bmc.2013.12.050
BindingDB Entry DOI: 10.7270/Q25H7HQM
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C1


(Homo sapiens (Human))
BDBM50446017
PNG
(CHEMBL3103349)
Show SMILES Ic1ccc(cc1)N1CCN(CC1)C(=O)N1CCOCC1
Show InChI InChI=1S/C15H20IN3O2/c16-13-1-3-14(4-2-13)17-5-7-18(8-6-17)15(20)19-9-11-21-12-10-19/h1-4H,5-12H2
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University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C1 (unknown origin) after 1 hr by competitive fluorescence assay


Bioorg Med Chem 22: 967-77 (2014)


Article DOI: 10.1016/j.bmc.2013.12.050
BindingDB Entry DOI: 10.7270/Q25H7HQM
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C1


(Homo sapiens (Human))
BDBM50446034
PNG
(CHEMBL3103359)
Show SMILES FC(F)(F)c1ccccc1N1CCN(CC1)C(=O)N1CCOCC1
Show InChI InChI=1S/C16H20F3N3O2/c17-16(18,19)13-3-1-2-4-14(13)20-5-7-21(8-6-20)15(23)22-9-11-24-12-10-22/h1-4H,5-12H2
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University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C1 (unknown origin) after 1 hr by competitive fluorescence assay


Bioorg Med Chem 22: 967-77 (2014)


Article DOI: 10.1016/j.bmc.2013.12.050
BindingDB Entry DOI: 10.7270/Q25H7HQM
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C4


(Homo sapiens (Human))
BDBM50445996
PNG
(CHEMBL3103328)
Show SMILES Clc1ccc(cc1)N1CC2CC1CN2C(=O)N1CCOCC1
Show InChI InChI=1S/C16H20ClN3O2/c17-12-1-3-13(4-2-12)19-10-15-9-14(19)11-20(15)16(21)18-5-7-22-8-6-18/h1-4,14-15H,5-11H2
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University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C4 (unknown origin) after 1 hr by competitive fluorescence assay


Bioorg Med Chem 22: 967-77 (2014)


Article DOI: 10.1016/j.bmc.2013.12.050
BindingDB Entry DOI: 10.7270/Q25H7HQM
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C4


(Homo sapiens (Human))
BDBM50445995
PNG
(CHEMBL3103323)
Show SMILES OCC(=O)N1CCN(CC1)C(=O)N1CCN(CC1)c1ccc(Cl)cc1
Show InChI InChI=1S/C17H23ClN4O3/c18-14-1-3-15(4-2-14)19-5-9-21(10-6-19)17(25)22-11-7-20(8-12-22)16(24)13-23/h1-4,23H,5-13H2
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University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C4 (unknown origin) after 1 hr by competitive fluorescence assay


Bioorg Med Chem 22: 967-77 (2014)


Article DOI: 10.1016/j.bmc.2013.12.050
BindingDB Entry DOI: 10.7270/Q25H7HQM
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C4


(Homo sapiens (Human))
BDBM50445997
PNG
(CHEMBL3103341)
Show SMILES Clc1ccc(cc1)N1CCN(CC1)C(=O)N1CCSCC1
Show InChI InChI=1S/C15H20ClN3OS/c16-13-1-3-14(4-2-13)17-5-7-18(8-6-17)15(20)19-9-11-21-12-10-19/h1-4H,5-12H2
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University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C4 (unknown origin) after 1 hr by competitive fluorescence assay


Bioorg Med Chem 22: 967-77 (2014)


Article DOI: 10.1016/j.bmc.2013.12.050
BindingDB Entry DOI: 10.7270/Q25H7HQM
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C3


(Homo sapiens (Human))
BDBM50446005
PNG
(CHEMBL3103343)
Show SMILES Clc1ccc(cc1)N1CCN(CC1)C(=O)N1CCS(=O)(=O)CC1
Show InChI InChI=1S/C15H20ClN3O3S/c16-13-1-3-14(4-2-13)17-5-7-18(8-6-17)15(20)19-9-11-23(21,22)12-10-19/h1-4H,5-12H2
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University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C3 (unknown origin) after 1 hr by competitive fluorescence assay


Bioorg Med Chem 22: 967-77 (2014)


Article DOI: 10.1016/j.bmc.2013.12.050
BindingDB Entry DOI: 10.7270/Q25H7HQM
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C3


(Homo sapiens (Human))
BDBM50446010
PNG
(CHEMBL1608134)
Show SMILES Clc1ccc(cc1)N1CCN(CC1)C(=O)c1ccccc1
Show InChI InChI=1S/C17H17ClN2O/c18-15-6-8-16(9-7-15)19-10-12-20(13-11-19)17(21)14-4-2-1-3-5-14/h1-9H,10-13H2
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University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C3 (unknown origin) after 1 hr by competitive fluorescence assay


Bioorg Med Chem 22: 967-77 (2014)


Article DOI: 10.1016/j.bmc.2013.12.050
BindingDB Entry DOI: 10.7270/Q25H7HQM
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C4


(Homo sapiens (Human))
BDBM50446024
PNG
(CHEMBL3103356)
Show SMILES [O-][N+](=O)c1ccc(cc1)N1CCN(CC1)C(=O)N1CCOCC1
Show InChI InChI=1S/C15H20N4O4/c20-15(18-9-11-23-12-10-18)17-7-5-16(6-8-17)13-1-3-14(4-2-13)19(21)22/h1-4H,5-12H2
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University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C4 (unknown origin) after 1 hr by competitive fluorescence assay


Bioorg Med Chem 22: 967-77 (2014)


Article DOI: 10.1016/j.bmc.2013.12.050
BindingDB Entry DOI: 10.7270/Q25H7HQM
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C4


(Homo sapiens (Human))
BDBM50446019
PNG
(CHEMBL3103347)
Show SMILES Clc1ccc(cc1)N1CCN(CC1)C(=O)N1CCOCC1
Show InChI InChI=1S/C15H20ClN3O2/c16-13-1-3-14(4-2-13)17-5-7-18(8-6-17)15(20)19-9-11-21-12-10-19/h1-4H,5-12H2
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University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C4 (unknown origin) after 1 hr by competitive fluorescence assay


Bioorg Med Chem 22: 967-77 (2014)


Article DOI: 10.1016/j.bmc.2013.12.050
BindingDB Entry DOI: 10.7270/Q25H7HQM
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C4


(Homo sapiens (Human))
BDBM50446032
PNG
(CHEMBL3103362)
Show SMILES Cc1ccc(cc1)N1CCN(CC1)C(=O)N1CCOCC1
Show InChI InChI=1S/C16H23N3O2/c1-14-2-4-15(5-3-14)17-6-8-18(9-7-17)16(20)19-10-12-21-13-11-19/h2-5H,6-13H2,1H3
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University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C4 (unknown origin) after 1 hr by competitive fluorescence assay


Bioorg Med Chem 22: 967-77 (2014)


Article DOI: 10.1016/j.bmc.2013.12.050
BindingDB Entry DOI: 10.7270/Q25H7HQM
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C4


(Homo sapiens (Human))
BDBM50446033
PNG
(CHEMBL3103360)
Show SMILES Clc1cccc(c1)N1CCN(CC1)C(=O)N1CCOCC1
Show InChI InChI=1S/C15H20ClN3O2/c16-13-2-1-3-14(12-13)17-4-6-18(7-5-17)15(20)19-8-10-21-11-9-19/h1-3,12H,4-11H2
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University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C4 (unknown origin) after 1 hr by competitive fluorescence assay


Bioorg Med Chem 22: 967-77 (2014)


Article DOI: 10.1016/j.bmc.2013.12.050
BindingDB Entry DOI: 10.7270/Q25H7HQM
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C3


(Homo sapiens (Human))
BDBM50446038
PNG
(CHEMBL3103329)
Show SMILES CC(=O)Nc1ccc(cc1)N1CCN(CC1)C(=O)N1CCOCC1
Show InChI InChI=1S/C17H24N4O3/c1-14(22)18-15-2-4-16(5-3-15)19-6-8-20(9-7-19)17(23)21-10-12-24-13-11-21/h2-5H,6-13H2,1H3,(H,18,22)
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University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C3 (unknown origin) after 1 hr by competitive fluorescence assay


Bioorg Med Chem 22: 967-77 (2014)


Article DOI: 10.1016/j.bmc.2013.12.050
BindingDB Entry DOI: 10.7270/Q25H7HQM
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C3


(Homo sapiens (Human))
BDBM50446042
PNG
(CHEMBL3103351)
Show SMILES OC(=O)c1ccc(cc1)N1CCN(CC1)C(=O)N1CCOCC1
Show InChI InChI=1S/C16H21N3O4/c20-15(21)13-1-3-14(4-2-13)17-5-7-18(8-6-17)16(22)19-9-11-23-12-10-19/h1-4H,5-12H2,(H,20,21)
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University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C3 (unknown origin) after 1 hr by competitive fluorescence assay


Bioorg Med Chem 22: 967-77 (2014)


Article DOI: 10.1016/j.bmc.2013.12.050
BindingDB Entry DOI: 10.7270/Q25H7HQM
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (Human))
BDBM50446029
PNG
(CHEMBL3103344)
Show SMILES O=C(N1CCOCC1)N1CCN(CC1)c1cnc2ccccc2c1
Show InChI InChI=1S/C18H22N4O2/c23-18(22-9-11-24-12-10-22)21-7-5-20(6-8-21)16-13-15-3-1-2-4-17(15)19-14-16/h1-4,13-14H,5-12H2
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University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C2 (unknown origin) after 1 hr by competitive fluorescence assay


Bioorg Med Chem 22: 967-77 (2014)


Article DOI: 10.1016/j.bmc.2013.12.050
BindingDB Entry DOI: 10.7270/Q25H7HQM
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (Human))
BDBM50446032
PNG
(CHEMBL3103362)
Show SMILES Cc1ccc(cc1)N1CCN(CC1)C(=O)N1CCOCC1
Show InChI InChI=1S/C16H23N3O2/c1-14-2-4-15(5-3-14)17-6-8-18(9-7-17)16(20)19-10-12-21-13-11-19/h2-5H,6-13H2,1H3
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n/an/a>3.00E+4n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C2 (unknown origin) after 1 hr by competitive fluorescence assay


Bioorg Med Chem 22: 967-77 (2014)


Article DOI: 10.1016/j.bmc.2013.12.050
BindingDB Entry DOI: 10.7270/Q25H7HQM
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (Human))
BDBM50446033
PNG
(CHEMBL3103360)
Show SMILES Clc1cccc(c1)N1CCN(CC1)C(=O)N1CCOCC1
Show InChI InChI=1S/C15H20ClN3O2/c16-13-2-1-3-14(12-13)17-4-6-18(7-5-17)15(20)19-8-10-21-11-9-19/h1-3,12H,4-11H2
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n/an/a>3.00E+4n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C2 (unknown origin) after 1 hr by competitive fluorescence assay


Bioorg Med Chem 22: 967-77 (2014)


Article DOI: 10.1016/j.bmc.2013.12.050
BindingDB Entry DOI: 10.7270/Q25H7HQM
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C1


(Homo sapiens (Human))
BDBM50446014
PNG
(CHEMBL3103332)
Show SMILES OCc1cc(Cl)ccc1N1CCN(CC1)C(=O)N1CCOCC1
Show InChI InChI=1S/C16H22ClN3O3/c17-14-1-2-15(13(11-14)12-21)18-3-5-19(6-4-18)16(22)20-7-9-23-10-8-20/h1-2,11,21H,3-10,12H2
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n/an/a>3.00E+4n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C1 (unknown origin) after 1 hr by competitive fluorescence assay


Bioorg Med Chem 22: 967-77 (2014)


Article DOI: 10.1016/j.bmc.2013.12.050
BindingDB Entry DOI: 10.7270/Q25H7HQM
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C1


(Homo sapiens (Human))
BDBM50446026
PNG
(CHEMBL3103350)
Show SMILES COC(=O)c1ccc(cc1)N1CCN(CC1)C(=O)N1CCOCC1
Show InChI InChI=1S/C17H23N3O4/c1-23-16(21)14-2-4-15(5-3-14)18-6-8-19(9-7-18)17(22)20-10-12-24-13-11-20/h2-5H,6-13H2,1H3
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n/an/a>3.00E+4n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C1 (unknown origin) after 1 hr by competitive fluorescence assay


Bioorg Med Chem 22: 967-77 (2014)


Article DOI: 10.1016/j.bmc.2013.12.050
BindingDB Entry DOI: 10.7270/Q25H7HQM
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C1


(Homo sapiens (Human))
BDBM50446028
PNG
(CHEMBL3103345)
Show SMILES O=C(N1CCOCC1)N1CCN(CC1)c1ccc(cc1)C#C
Show InChI InChI=1S/C17H21N3O2/c1-2-15-3-5-16(6-4-15)18-7-9-19(10-8-18)17(21)20-11-13-22-14-12-20/h1,3-6H,7-14H2
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n/an/a>3.00E+4n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C1 (unknown origin) after 1 hr by competitive fluorescence assay


Bioorg Med Chem 22: 967-77 (2014)


Article DOI: 10.1016/j.bmc.2013.12.050
BindingDB Entry DOI: 10.7270/Q25H7HQM
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C1


(Homo sapiens (Human))
BDBM50446029
PNG
(CHEMBL3103344)
Show SMILES O=C(N1CCOCC1)N1CCN(CC1)c1cnc2ccccc2c1
Show InChI InChI=1S/C18H22N4O2/c23-18(22-9-11-24-12-10-22)21-7-5-20(6-8-21)16-13-15-3-1-2-4-17(15)19-14-16/h1-4,13-14H,5-12H2
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n/an/a>3.00E+4n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C1 (unknown origin) after 1 hr by competitive fluorescence assay


Bioorg Med Chem 22: 967-77 (2014)


Article DOI: 10.1016/j.bmc.2013.12.050
BindingDB Entry DOI: 10.7270/Q25H7HQM
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C1


(Homo sapiens (Human))
BDBM50446031
PNG
(CHEMBL3103363)
Show SMILES COc1ccc(cc1)N1CCN(CC1)C(=O)N1CCOCC1
Show InChI InChI=1S/C16H23N3O3/c1-21-15-4-2-14(3-5-15)17-6-8-18(9-7-17)16(20)19-10-12-22-13-11-19/h2-5H,6-13H2,1H3
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n/an/a>3.00E+4n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C1 (unknown origin) after 1 hr by competitive fluorescence assay


Bioorg Med Chem 22: 967-77 (2014)


Article DOI: 10.1016/j.bmc.2013.12.050
BindingDB Entry DOI: 10.7270/Q25H7HQM
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C3


(Homo sapiens (Human))
BDBM50446001
PNG
(CHEMBL3103325)
Show SMILES Clc1ccc(cc1)N1CCN(CC1)S(=O)(=O)N1CCOCC1
Show InChI InChI=1S/C14H20ClN3O3S/c15-13-1-3-14(4-2-13)16-5-7-17(8-6-16)22(19,20)18-9-11-21-12-10-18/h1-4H,5-12H2
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University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C3 (unknown origin) after 1 hr by competitive fluorescence assay


Bioorg Med Chem 22: 967-77 (2014)


Article DOI: 10.1016/j.bmc.2013.12.050
BindingDB Entry DOI: 10.7270/Q25H7HQM
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (Human))
BDBM50445998
PNG
(CHEMBL1545268)
Show SMILES Clc1ccc(cc1)N1CCN(CC1)C(=O)N1CCCCC1
Show InChI InChI=1S/C16H22ClN3O/c17-14-4-6-15(7-5-14)18-10-12-20(13-11-18)16(21)19-8-2-1-3-9-19/h4-7H,1-3,8-13H2
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University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C2 (unknown origin) after 1 hr by competitive fluorescence assay


Bioorg Med Chem 22: 967-77 (2014)


Article DOI: 10.1016/j.bmc.2013.12.050
BindingDB Entry DOI: 10.7270/Q25H7HQM
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C1


(Homo sapiens (Human))
BDBM50445994
PNG
(CHEMBL3103324)
Show SMILES Clc1ccc(cc1)N1CCN(CC1)C(=O)N1CCc2ccccc2C1
Show InChI InChI=1S/C20H22ClN3O/c21-18-5-7-19(8-6-18)22-11-13-23(14-12-22)20(25)24-10-9-16-3-1-2-4-17(16)15-24/h1-8H,9-15H2
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University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C1 (unknown origin) after 1 hr by competitive fluorescence assay


Bioorg Med Chem 22: 967-77 (2014)


Article DOI: 10.1016/j.bmc.2013.12.050
BindingDB Entry DOI: 10.7270/Q25H7HQM
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C4


(Homo sapiens (Human))
BDBM50446023
PNG
(CHEMBL3103333)
Show SMILES Clc1ccc(cn1)N1CCN(CC1)C(=O)N1CCOCC1
Show InChI InChI=1S/C14H19ClN4O2/c15-13-2-1-12(11-16-13)17-3-5-18(6-4-17)14(20)19-7-9-21-10-8-19/h1-2,11H,3-10H2
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n/an/a>3.00E+4n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C4 (unknown origin) after 1 hr by competitive fluorescence assay


Bioorg Med Chem 22: 967-77 (2014)


Article DOI: 10.1016/j.bmc.2013.12.050
BindingDB Entry DOI: 10.7270/Q25H7HQM
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C3


(Homo sapiens (Human))
BDBM50446041
PNG
(CHEMBL3103352)
Show SMILES NC(=O)c1ccc(cc1)N1CCN(CC1)C(=O)N1CCOCC1
Show InChI InChI=1S/C16H22N4O3/c17-15(21)13-1-3-14(4-2-13)18-5-7-19(8-6-18)16(22)20-9-11-23-12-10-20/h1-4H,5-12H2,(H2,17,21)
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University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C3 (unknown origin) after 1 hr by competitive fluorescence assay


Bioorg Med Chem 22: 967-77 (2014)


Article DOI: 10.1016/j.bmc.2013.12.050
BindingDB Entry DOI: 10.7270/Q25H7HQM
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C3


(Homo sapiens (Human))
BDBM50446044
PNG
(CHEMBL3103361)
Show SMILES NC(=O)c1cccc(c1)N1CCN(CC1)C(=O)N1CCOCC1
Show InChI InChI=1S/C16H22N4O3/c17-15(21)13-2-1-3-14(12-13)18-4-6-19(7-5-18)16(22)20-8-10-23-11-9-20/h1-3,12H,4-11H2,(H2,17,21)
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n/an/a>3.00E+4n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C3 (unknown origin) after 1 hr by competitive fluorescence assay


Bioorg Med Chem 22: 967-77 (2014)


Article DOI: 10.1016/j.bmc.2013.12.050
BindingDB Entry DOI: 10.7270/Q25H7HQM
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C2


(Homo sapiens (Human))
BDBM50446019
PNG
(CHEMBL3103347)
Show SMILES Clc1ccc(cc1)N1CCN(CC1)C(=O)N1CCOCC1
Show InChI InChI=1S/C15H20ClN3O2/c16-13-1-3-14(4-2-13)17-5-7-18(8-6-17)15(20)19-9-11-21-12-10-19/h1-4H,5-12H2
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n/an/a>3.00E+4n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C2 (unknown origin) after 1 hr by competitive fluorescence assay


Bioorg Med Chem 22: 967-77 (2014)


Article DOI: 10.1016/j.bmc.2013.12.050
BindingDB Entry DOI: 10.7270/Q25H7HQM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Aldo-keto reductase family 1 member C2


(Homo sapiens (Human))
BDBM50446028
PNG
(CHEMBL3103345)
Show SMILES O=C(N1CCOCC1)N1CCN(CC1)c1ccc(cc1)C#C
Show InChI InChI=1S/C17H21N3O2/c1-2-15-3-5-16(6-4-15)18-7-9-19(10-8-18)17(21)20-11-13-22-14-12-20/h1,3-6H,7-14H2
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n/an/a>3.00E+4n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C2 (unknown origin) after 1 hr by competitive fluorescence assay


Bioorg Med Chem 22: 967-77 (2014)


Article DOI: 10.1016/j.bmc.2013.12.050
BindingDB Entry DOI: 10.7270/Q25H7HQM
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C1


(Homo sapiens (Human))
BDBM50446021
PNG
(CHEMBL3103336)
Show SMILES Clc1ccc(cc1)C(=O)N1CCN(CC1)C(=O)N1CCOCC1
Show InChI InChI=1S/C16H20ClN3O3/c17-14-3-1-13(2-4-14)15(21)18-5-7-19(8-6-18)16(22)20-9-11-23-12-10-20/h1-4H,5-12H2
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University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C1 (unknown origin) after 1 hr by competitive fluorescence assay


Bioorg Med Chem 22: 967-77 (2014)


Article DOI: 10.1016/j.bmc.2013.12.050
BindingDB Entry DOI: 10.7270/Q25H7HQM
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C1


(Homo sapiens (Human))
BDBM50446015
PNG
(CHEMBL3103331)
Show SMILES Cc1cc(Cl)ccc1N1CCN(CC1)C(=O)N1CCOCC1
Show InChI InChI=1S/C16H22ClN3O2/c1-13-12-14(17)2-3-15(13)18-4-6-19(7-5-18)16(21)20-8-10-22-11-9-20/h2-3,12H,4-11H2,1H3
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n/an/a>3.00E+4n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C1 (unknown origin) after 1 hr by competitive fluorescence assay


Bioorg Med Chem 22: 967-77 (2014)


Article DOI: 10.1016/j.bmc.2013.12.050
BindingDB Entry DOI: 10.7270/Q25H7HQM
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C1


(Homo sapiens (Human))
BDBM50446018
PNG
(CHEMBL3103348)
Show SMILES Brc1ccc(cc1)N1CCN(CC1)C(=O)N1CCOCC1
Show InChI InChI=1S/C15H20BrN3O2/c16-13-1-3-14(4-2-13)17-5-7-18(8-6-17)15(20)19-9-11-21-12-10-19/h1-4H,5-12H2
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n/an/a>3.00E+4n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C1 (unknown origin) after 1 hr by competitive fluorescence assay


Bioorg Med Chem 22: 967-77 (2014)


Article DOI: 10.1016/j.bmc.2013.12.050
BindingDB Entry DOI: 10.7270/Q25H7HQM
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C1


(Homo sapiens (Human))
BDBM50446027
PNG
(CHEMBL1418164)
Show SMILES Fc1ccc(cc1)N1CCN(CC1)C(=O)N1CCOCC1
Show InChI InChI=1S/C15H20FN3O2/c16-13-1-3-14(4-2-13)17-5-7-18(8-6-17)15(20)19-9-11-21-12-10-19/h1-4H,5-12H2
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University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C1 (unknown origin) after 1 hr by competitive fluorescence assay


Bioorg Med Chem 22: 967-77 (2014)


Article DOI: 10.1016/j.bmc.2013.12.050
BindingDB Entry DOI: 10.7270/Q25H7HQM
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C1


(Homo sapiens (Human))
BDBM50446020
PNG
(CHEMBL3103346)
Show SMILES FC(F)(F)c1ccc(cc1)N1CCN(CC1)C(=O)N1CCOCC1
Show InChI InChI=1S/C16H20F3N3O2/c17-16(18,19)13-1-3-14(4-2-13)20-5-7-21(8-6-20)15(23)22-9-11-24-12-10-22/h1-4H,5-12H2
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University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C1 (unknown origin) after 1 hr by competitive fluorescence assay


Bioorg Med Chem 22: 967-77 (2014)


Article DOI: 10.1016/j.bmc.2013.12.050
BindingDB Entry DOI: 10.7270/Q25H7HQM
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C1


(Homo sapiens (Human))
BDBM50446030
PNG
(CHEMBL3103365)
Show SMILES O=C(N1CCOCC1)N1CCN(CC1)c1ccc2ccccc2c1
Show InChI InChI=1S/C19H23N3O2/c23-19(22-11-13-24-14-12-22)21-9-7-20(8-10-21)18-6-5-16-3-1-2-4-17(16)15-18/h1-6,15H,7-14H2
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University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C1 (unknown origin) after 1 hr by competitive fluorescence assay


Bioorg Med Chem 22: 967-77 (2014)


Article DOI: 10.1016/j.bmc.2013.12.050
BindingDB Entry DOI: 10.7270/Q25H7HQM
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C1


(Homo sapiens (Human))
BDBM50446032
PNG
(CHEMBL3103362)
Show SMILES Cc1ccc(cc1)N1CCN(CC1)C(=O)N1CCOCC1
Show InChI InChI=1S/C16H23N3O2/c1-14-2-4-15(5-3-14)17-6-8-18(9-7-17)16(20)19-10-12-21-13-11-19/h2-5H,6-13H2,1H3
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MMDB

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PubMed
n/an/a>3.00E+4n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C1 (unknown origin) after 1 hr by competitive fluorescence assay


Bioorg Med Chem 22: 967-77 (2014)


Article DOI: 10.1016/j.bmc.2013.12.050
BindingDB Entry DOI: 10.7270/Q25H7HQM
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%