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Found 180 hits Enz. Inhib. hit(s) with Target = 'Aldo-keto reductase family 1 member C4 (AK1C4)'   
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 C4 (AK1C4)


(Homo sapiens (Human))
BDBM50219490
PNG
(3-Bromo-5-phenylsalicylc acid | 5-bromo-4-hydroxyb...)
Show SMILES OC(=O)c1cc(cc(Br)c1O)-c1ccccc1
Show InChI InChI=1S/C13H9BrO3/c14-11-7-9(8-4-2-1-3-5-8)6-10(12(11)15)13(16)17/h1-7,15H,(H,16,17)
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1.82E+4n/an/an/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of human recombinant type 1 3-alpha-HSD expressed in Escherichia coli JM109


J Med Chem 52: 3259-64 (2009)


Article DOI: 10.1021/jm9001633
BindingDB Entry DOI: 10.7270/Q2765F6T
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C4 (AK1C4)


(Homo sapiens (Human))
BDBM26269
PNG
(3,5-dichloro-2-hydroxybenzoic acid | 3,5-dichloros...)
Show SMILES OC(=O)c1cc(Cl)cc(Cl)c1O
Show InChI InChI=1S/C7H4Cl2O3/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,10H,(H,11,12)
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2.40E+4 -26.4n/an/an/an/an/a7.425



Monash University



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


J Med Chem 51: 4844-8 (2008)


Article DOI: 10.1021/jm8003575
BindingDB Entry DOI: 10.7270/Q2MG7MTW
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C4 (AK1C4)


(Homo sapiens (Human))
BDBM50396691
PNG
(CHEMBL449572 | US9271961, Jasmonic acid)
Show SMILES CC\C=C/C[C@@H]1[C@@H](CC(O)=O)CCC1=O
Show InChI InChI=1/C12H18O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-10H,2,5-8H2,1H3,(H,14,15)/b4-3-/t9-,10-/s2
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3.70E+4n/an/an/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C4 expressed in Escherichia coli BL21(DE3) using phenanthrenequinone as substrate by spectrophotometric analysis


J Med Chem 55: 7746-58 (2012)


Article DOI: 10.1021/jm3007867
BindingDB Entry DOI: 10.7270/Q28K7B6F
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C4 (AK1C4)


(Homo sapiens (Human))
BDBM50249792
PNG
(3,5-Dibromosalicylic acid | CHEMBL447448)
Show SMILES OC(=O)c1cc(Br)cc(Br)c1O
Show InChI InChI=1S/C7H4Br2O3/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,10H,(H,11,12)
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4.57E+4n/an/an/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of human recombinant type 1 3-alpha-HSD expressed in Escherichia coli JM109


J Med Chem 52: 3259-64 (2009)


Article DOI: 10.1021/jm9001633
BindingDB Entry DOI: 10.7270/Q2765F6T
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C4 (AK1C4)


(Homo sapiens (Human))
BDBM50427622
PNG
(CHEMBL2323508 | US9346803, Table 2, Compound 10: 3...)
Show SMILES CCc1c(CCC(O)=O)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12
Show InChI InChI=1S/C21H20ClNO4/c1-3-16-17-12-15(27-2)8-9-19(17)23(18(16)10-11-20(24)25)21(26)13-4-6-14(22)7-5-13/h4-9,12H,3,10-11H2,1-2H3,(H,24,25)
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n/an/a 1.95n/an/an/an/an/an/a



Vanderbilt University; The Trustees of the University of Pennsylvania

US Patent


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


US Patent US9346803 (2016)


BindingDB Entry DOI: 10.7270/Q2154FXN
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C4 (AK1C4)


(Homo sapiens (Human))
BDBM50427624
PNG
(CHEMBL2323522 | US9346803, Table 2, Compound 11: 9...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c3CCC(Cc3c2c1)C(O)=O
Show InChI InChI=1/C21H18ClNO4/c1-27-15-7-9-19-17(11-15)16-10-13(21(25)26)4-8-18(16)23(19)20(24)12-2-5-14(22)6-3-12/h2-3,5-7,9,11,13H,4,8,10H2,1H3,(H,25,26)
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n/an/a 3.15n/an/an/an/an/an/a



Vanderbilt University; The Trustees of the University of Pennsylvania

US Patent


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


US Patent US9346803 (2016)


BindingDB Entry DOI: 10.7270/Q2154FXN
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C4 (AK1C4)


(Homo sapiens (Human))
BDBM50427620
PNG
(CHEMBL2323507 | US9346803, 2)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(CCC(O)=O)c(C)c2c1
Show InChI InChI=1S/C20H18ClNO4/c1-12-16-11-15(26-2)7-8-18(16)22(17(12)9-10-19(23)24)20(25)13-3-5-14(21)6-4-13/h3-8,11H,9-10H2,1-2H3,(H,23,24)
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n/an/a 3.51n/an/an/an/an/an/a



Vanderbilt University; The Trustees of the University of Pennsylvania

US Patent


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


US Patent US9346803 (2016)


BindingDB Entry DOI: 10.7270/Q2154FXN
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C4 (AK1C4)


(Homo sapiens (Human))
BDBM50427619
PNG
(CHEMBL2323511 | US9346803, 3)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(CCC(=O)NS(C)(=O)=O)c(C)c2c1
Show InChI InChI=1S/C21H21ClN2O5S/c1-13-17-12-16(29-2)8-9-19(17)24(21(26)14-4-6-15(22)7-5-14)18(13)10-11-20(25)23-30(3,27)28/h4-9,12H,10-11H2,1-3H3,(H,23,25)
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n/an/a 12.6n/an/an/an/an/an/a



Vanderbilt University; The Trustees of the University of Pennsylvania

US Patent


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


US Patent US9346803 (2016)


BindingDB Entry DOI: 10.7270/Q2154FXN
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C4 (AK1C4)


(Homo sapiens (Human))
BDBM50293598
PNG
(2'-des-methyl indomethacin | CHEMBL503179 | US9346...)
Show SMILES COc1ccc2n(cc(CC(O)=O)c2c1)C(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C18H14ClNO4/c1-24-14-6-7-16-15(9-14)12(8-17(21)22)10-20(16)18(23)11-2-4-13(19)5-3-11/h2-7,9-10H,8H2,1H3,(H,21,22)
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n/an/a 48.7n/an/an/an/an/an/a



Vanderbilt University; The Trustees of the University of Pennsylvania

US Patent


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


US Patent US9346803 (2016)


BindingDB Entry DOI: 10.7270/Q2154FXN
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C4 (AK1C4)


(Homo sapiens (Human))
BDBM50427628
PNG
(CHEMBL2323472 | US9346803, Table 2, Compound 8: 2-...)
Show SMILES COc1ccc2n(C(=O)c3ccc(CCl)cc3)c(C)c(CC(O)=O)c2c1
Show InChI InChI=1S/C20H18ClNO4/c1-12-16(10-19(23)24)17-9-15(26-2)7-8-18(17)22(12)20(25)14-5-3-13(11-21)4-6-14/h3-9H,10-11H2,1-2H3,(H,23,24)
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n/an/a 49.8n/an/an/an/an/an/a



Vanderbilt University; The Trustees of the University of Pennsylvania

US Patent


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


US Patent US9346803 (2016)


BindingDB Entry DOI: 10.7270/Q2154FXN
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C4 (AK1C4)


(Homo sapiens (Human))
BDBM50427627
PNG
(CHEMBL2323474 | US9346803, Table 2, Compound 9: 2-...)
Show SMILES COc1ccc2n(C(=O)c3ccc(cc3)C(F)(F)F)c(C)c(CC(O)=O)c2c1
Show InChI InChI=1S/C20H16F3NO4/c1-11-15(10-18(25)26)16-9-14(28-2)7-8-17(16)24(11)19(27)12-3-5-13(6-4-12)20(21,22)23/h3-9H,10H2,1-2H3,(H,25,26)
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n/an/a>100n/an/an/an/an/an/a



Vanderbilt University; The Trustees of the University of Pennsylvania

US Patent


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


US Patent US9346803 (2016)


BindingDB Entry DOI: 10.7270/Q2154FXN
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C4 (AK1C4)


(Homo sapiens (Human))
BDBM50427629
PNG
(CHEMBL179587 | US9346803, Table 2, Compound 7: 2-[...)
Show SMILES COc1ccc2n(C(=O)c3ccc(C)cc3)c(C)c(CC(O)=O)c2c1
Show InChI InChI=1S/C20H19NO4/c1-12-4-6-14(7-5-12)20(24)21-13(2)16(11-19(22)23)17-10-15(25-3)8-9-18(17)21/h4-10H,11H2,1-3H3,(H,22,23)
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n/an/a>100n/an/an/an/an/an/a



Vanderbilt University; The Trustees of the University of Pennsylvania

US Patent


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


US Patent US9346803 (2016)


BindingDB Entry DOI: 10.7270/Q2154FXN
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C4 (AK1C4)


(Homo sapiens (Human))
BDBM50427625
PNG
(CHEMBL178687 | US9346803, Table 2, Compound 6: 3-[...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CCC(O)=O)c2c1
Show InChI InChI=1S/C20H18ClNO4/c1-12-16(8-10-19(23)24)17-11-15(26-2)7-9-18(17)22(12)20(25)13-3-5-14(21)6-4-13/h3-7,9,11H,8,10H2,1-2H3,(H,23,24)
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n/an/a>100n/an/an/an/an/an/a



Vanderbilt University; The Trustees of the University of Pennsylvania

US Patent


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


US Patent US9346803 (2016)


BindingDB Entry DOI: 10.7270/Q2154FXN
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C4 (AK1C4)


(Homo sapiens (Human))
BDBM50427621
PNG
(CHEMBL2323490 | US9346803, 1)
Show SMILES COc1ccc2n(cc(CC(=O)NS(=O)(=O)C(F)(F)F)c2c1)C(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C19H14ClF3N2O5S/c1-30-14-6-7-16-15(9-14)12(8-17(26)24-31(28,29)19(21,22)23)10-25(16)18(27)11-2-4-13(20)5-3-11/h2-7,9-10H,8H2,1H3,(H,24,26)
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n/an/a>100n/an/an/an/an/an/a



Vanderbilt University; The Trustees of the University of Pennsylvania

US Patent


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


US Patent US9346803 (2016)


BindingDB Entry DOI: 10.7270/Q2154FXN
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C4 (AK1C4)


(Homo sapiens (Human))
BDBM50427626
PNG
(CHEMBL2323481 | US9346803, Table 2, Compound 5: 2-...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)NS(=O)(=O)C(F)(F)F)c2c1
Show InChI InChI=1S/C20H16ClF3N2O5S/c1-11-15(10-18(27)25-32(29,30)20(22,23)24)16-9-14(31-2)7-8-17(16)26(11)19(28)12-3-5-13(21)6-4-12/h3-9H,10H2,1-2H3,(H,25,27)
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n/an/a>100n/an/an/an/an/an/a



Vanderbilt University; The Trustees of the University of Pennsylvania

US Patent


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


US Patent US9346803 (2016)


BindingDB Entry DOI: 10.7270/Q2154FXN
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C4 (AK1C4)


(Homo sapiens (Human))
BDBM50241828
PNG
(CHEMBL4089817)
Show SMILES Oc1ccc2cc(C(=O)NCCCc3ccc(F)cc3)c(=O)oc2c1
Show InChI InChI=1S/C19H16FNO4/c20-14-6-3-12(4-7-14)2-1-9-21-18(23)16-10-13-5-8-15(22)11-17(13)25-19(16)24/h3-8,10-11,22H,1-2,9H2,(H,21,23)
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n/an/a 350n/an/an/an/an/an/a



Gifu Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human AKR1C4 using S-tetralol as substrate


J Med Chem 60: 8441-8455 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00830
BindingDB Entry DOI: 10.7270/Q2NZ89S7
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C4 (AK1C4)


(Homo sapiens (Human))
BDBM50241817
PNG
(CHEMBL4081954)
Show SMILES Oc1ccc(CCCNC(=O)c2cc3ccc(O)cc3oc2=O)cc1
Show InChI InChI=1S/C19H17NO5/c21-14-6-3-12(4-7-14)2-1-9-20-18(23)16-10-13-5-8-15(22)11-17(13)25-19(16)24/h3-8,10-11,21-22H,1-2,9H2,(H,20,23)
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n/an/a 820n/an/an/an/an/an/a



Gifu Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human AKR1C4 using S-tetralol as substrate


J Med Chem 60: 8441-8455 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00830
BindingDB Entry DOI: 10.7270/Q2NZ89S7
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C4 (AK1C4)


(Homo sapiens (Human))
BDBM50427622
PNG
(CHEMBL2323508 | US9346803, Table 2, Compound 10: 3...)
Show SMILES CCc1c(CCC(O)=O)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12
Show InChI InChI=1S/C21H20ClNO4/c1-3-16-17-12-15(27-2)8-9-19(17)23(18(16)10-11-20(24)25)21(26)13-4-6-14(22)7-5-13/h4-9,12H,3,10-11H2,1-2H3,(H,24,25)
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n/an/a 1.95E+3n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C4-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C4 (AK1C4)


(Homo sapiens (Human))
BDBM50029207
PNG
((E)-3-(3,4-Dihydroxy-phenyl)-acrylic acid phenethy...)
Show SMILES Oc1ccc(\C=C\C(=O)OCCc2ccccc2)cc1O
Show InChI InChI=1S/C17H16O4/c18-15-8-6-14(12-16(15)19)7-9-17(20)21-11-10-13-4-2-1-3-5-13/h1-9,12,18-19H,10-11H2/b9-7+
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n/an/a 2.30E+3n/an/an/an/an/an/a



Gifu Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GST-tagged AKR1C4 expressed in Escherichia coli using S-tetralol as substrate by fluorometry


J Nat Prod 75: 716-21 (2012)


Article DOI: 10.1021/np201002x
BindingDB Entry DOI: 10.7270/Q2Z320P2
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C4 (AK1C4)


(Homo sapiens (Human))
BDBM50396689
PNG
(CHEMBL2172077)
Show SMILES OC(=O)[C@H]1CCCN(C1)S(=O)(=O)c1ccc2ccccc2c1
Show InChI InChI=1/C16H17NO4S/c18-16(19)14-6-3-9-17(11-14)22(20,21)15-8-7-12-4-1-2-5-13(12)10-15/h1-2,4-5,7-8,10,14H,3,6,9,11H2,(H,18,19)/t14-/s2
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n/an/a>3.00E+3n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminal His6-tagged AKR1C4 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-1...


J Med Chem 55: 7746-58 (2012)


Article DOI: 10.1021/jm3007867
BindingDB Entry DOI: 10.7270/Q28K7B6F
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C4 (AK1C4)


(Homo sapiens (Human))
BDBM50427624
PNG
(CHEMBL2323522 | US9346803, Table 2, Compound 11: 9...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c3CCC(Cc3c2c1)C(O)=O
Show InChI InChI=1/C21H18ClNO4/c1-27-15-7-9-19-17(11-15)16-10-13(21(25)26)4-8-18(16)23(19)20(24)12-2-5-14(22)6-3-12/h2-3,5-7,9,11,13H,4,8,10H2,1H3,(H,25,26)
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n/an/a 3.15E+3n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C4-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C4 (AK1C4)


(Homo sapiens (Human))
BDBM50427620
PNG
(CHEMBL2323507 | US9346803, 2)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(CCC(O)=O)c(C)c2c1
Show InChI InChI=1S/C20H18ClNO4/c1-12-16-11-15(26-2)7-8-18(16)22(17(12)9-10-19(23)24)20(25)13-3-5-14(21)6-4-13/h3-8,11H,9-10H2,1-2H3,(H,23,24)
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n/an/a 3.51E+3n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C4-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C4 (AK1C4)


(Homo sapiens (Human))
BDBM220123
PNG
(US9271961, BMT 5-119)
Show SMILES OC(=O)c1ccccc1Nc1cc(ccc1N(=O)=O)C(F)(F)F
Show InChI InChI=1S/C14H9F3N2O4/c15-14(16,17)8-5-6-12(19(22)23)11(7-8)18-10-4-2-1-3-9(10)13(20)21/h1-7,18H,(H,20,21)
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n/an/a 5.50E+3n/an/an/an/an/an/a



The Trustees of the University of Pennsylvania

US Patent


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


US Patent US9271961 (2016)


BindingDB Entry DOI: 10.7270/Q27W6B22
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C4 (AK1C4)


(Homo sapiens (Human))
BDBM50385687
PNG
(CHEMBL2041555)
Show SMILES OC(=O)c1cccc(Nc2ccc(cc2[N+]([O-])=O)C(F)(F)F)c1
Show InChI InChI=1S/C14H9F3N2O4/c15-14(16,17)9-4-5-11(12(7-9)19(22)23)18-10-3-1-2-8(6-10)13(20)21/h1-7,18H,(H,20,21)
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n/an/a 5.50E+3n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C4 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay


J Med Chem 55: 2311-23 (2012)


Article DOI: 10.1021/jm201547v
BindingDB Entry DOI: 10.7270/Q2C24XGP
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C4 (AK1C4)


(Homo sapiens (Human))
BDBM50382163
PNG
(CHEMBL2023820)
Show SMILES OC(=O)c1cccc(Nc2ccc([N+]([O-])=O)c3ccccc23)c1
Show InChI InChI=1S/C17H12N2O4/c20-17(21)11-4-3-5-12(10-11)18-15-8-9-16(19(22)23)14-7-2-1-6-13(14)15/h1-10,18H,(H,20,21)
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n/an/a 8.17E+3n/an/an/an/an/an/a



Perelman School of Medicine University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C4 assessed as enzyme catalyzed oxidation of S-tetralol by fluorimetric assay


Bioorg Med Chem Lett 22: 3492-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.03.085
BindingDB Entry DOI: 10.7270/Q24M95JQ
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C4 (AK1C4)


(Homo sapiens (Human))
BDBM220115
PNG
(US9271961, 13)
Show SMILES COC(=O)c1cccc(Nc2ccc([N+]([O-])=O)c3ccccc23)c1
Show InChI InChI=1S/C18H14N2O4/c1-24-18(21)12-5-4-6-13(11-12)19-16-9-10-17(20(22)23)15-8-3-2-7-14(15)16/h2-11,19H,1H3
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n/an/a 8.17E+3n/an/an/an/an/an/a



The Trustees of the University of Pennsylvania

US Patent


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


US Patent US9271961 (2016)


BindingDB Entry DOI: 10.7270/Q27W6B22
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C4 (AK1C4)


(Homo sapiens (Human))
BDBM50396647
PNG
(CHEMBL2172083)
Show SMILES OC(=O)c1cccc(c1)S(=O)(=O)N1CCc2ccc(cc2C1)-c1nnn[nH]1
Show InChI InChI=1S/C17H15N5O4S/c23-17(24)13-2-1-3-15(9-13)27(25,26)22-7-6-11-4-5-12(8-14(11)10-22)16-18-20-21-19-16/h1-5,8-9H,6-7,10H2,(H,23,24)(H,18,19,20,21)
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n/an/a 9.81E+3n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminal His6-tagged AKR1C4 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-1...


J Med Chem 55: 7746-58 (2012)


Article DOI: 10.1021/jm3007867
BindingDB Entry DOI: 10.7270/Q28K7B6F
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C4 (AK1C4)


(Homo sapiens (Human))
BDBM50427619
PNG
(CHEMBL2323511 | US9346803, 3)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(CCC(=O)NS(C)(=O)=O)c(C)c2c1
Show InChI InChI=1S/C21H21ClN2O5S/c1-13-17-12-16(29-2)8-9-19(17)24(21(26)14-4-6-15(22)7-5-14)18(13)10-11-20(25)23-30(3,27)28/h4-9,12H,10-11H2,1-3H3,(H,23,25)
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n/an/a 1.26E+4n/an/an/an/an/an/a



Vanderbilt University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of human recombinant AKR1C4-mediated NADP+-dependent oxidation of S-(+)-1,2,3,4-tetrahydro-1-naphthol


J Med Chem 56: 2429-46 (2013)


Article DOI: 10.1021/jm3017656
BindingDB Entry DOI: 10.7270/Q2X92CMG
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C4 (AK1C4)


(Homo sapiens (Human))
BDBM50024764
PNG
(CHEMBL3337721)
Show SMILES OC(=O)\C=C\c1ccc(OC(=O)CCc2ccccc2)c(OCc2cccc(O)c2)c1
Show InChI InChI=1S/C25H22O6/c26-21-8-4-7-20(15-21)17-30-23-16-19(10-13-24(27)28)9-12-22(23)31-25(29)14-11-18-5-2-1-3-6-18/h1-10,12-13,15-16,26H,11,14,17H2,(H,27,28)/b13-10+
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n/an/a 2.00E+4n/an/an/an/an/an/a



Gifu Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of AKR1C4 (unknown origin) assessed as dehydrogenase activity of enzyme by NADPH fluorescence assay


Bioorg Med Chem 22: 5220-33 (2014)


Article DOI: 10.1016/j.bmc.2014.08.007
BindingDB Entry DOI: 10.7270/Q28P623F
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C4 (AK1C4)


(Homo sapiens (Human))
BDBM50390657
PNG
(CHEMBL2070002)
Show SMILES OC(=O)c1cc(Cl)ccc1NC(=O)c1cccc(O)c1
Show InChI InChI=1S/C14H10ClNO4/c15-9-4-5-12(11(7-9)14(19)20)16-13(18)8-2-1-3-10(17)6-8/h1-7,17H,(H,16,18)(H,19,20)
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n/an/a 2.01E+4n/an/an/an/an/an/a



University of Ljubljana

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C4 using S-tetralol as substrate by fluorimetry


Bioorg Med Chem Lett 22: 5948-51 (2012)


Article DOI: 10.1016/j.bmcl.2012.07.062
BindingDB Entry DOI: 10.7270/Q2BK1DFR
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C4 (AK1C4)


(Homo sapiens (Human))
BDBM220124
PNG
(US9271961, BMT 4-90)
Show SMILES COc1ccc(c(Nc2ccccc2C(O)=O)c1)N(=O)=O
Show InChI InChI=1S/C14H12N2O5/c1-21-9-6-7-13(16(19)20)12(8-9)15-11-5-3-2-4-10(11)14(17)18/h2-8,15H,1H3,(H,17,18)
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n/an/a 2.04E+4n/an/an/an/an/an/a



The Trustees of the University of Pennsylvania

US Patent


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


US Patent US9271961 (2016)


BindingDB Entry DOI: 10.7270/Q27W6B22
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C4 (AK1C4)


(Homo sapiens (Human))
BDBM50385688
PNG
(CHEMBL2041556)
Show SMILES COc1ccc(Nc2cccc(c2)C(O)=O)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C14H12N2O5/c1-21-11-5-6-12(13(8-11)16(19)20)15-10-4-2-3-9(7-10)14(17)18/h2-8,15H,1H3,(H,17,18)
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n/an/a 2.04E+4n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C4 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay


J Med Chem 55: 2311-23 (2012)


Article DOI: 10.1021/jm201547v
BindingDB Entry DOI: 10.7270/Q2C24XGP
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C4 (AK1C4)


(Homo sapiens (Human))
BDBM50337282
PNG
(3-[N-(4-acetylphenyl)amino]benzoic acid | CHEMBL16...)
Show SMILES CC(=O)c1ccc(Nc2cccc(c2)C(O)=O)cc1
Show InChI InChI=1S/C15H13NO3/c1-10(17)11-5-7-13(8-6-11)16-14-4-2-3-12(9-14)15(18)19/h2-9,16H,1H3,(H,18,19)
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n/an/a 2.57E+4n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C4 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay


J Med Chem 55: 2311-23 (2012)


Article DOI: 10.1021/jm201547v
BindingDB Entry DOI: 10.7270/Q2C24XGP
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C4 (AK1C4)


(Homo sapiens (Human))
BDBM50337282
PNG
(3-[N-(4-acetylphenyl)amino]benzoic acid | CHEMBL16...)
Show SMILES CC(=O)c1ccc(Nc2cccc(c2)C(O)=O)cc1
Show InChI InChI=1S/C15H13NO3/c1-10(17)11-5-7-13(8-6-11)16-14-4-2-3-12(9-14)15(18)19/h2-9,16H,1H3,(H,18,19)
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n/an/a 2.57E+4n/an/an/an/an/an/a



The Trustees of the University of Pennsylvania

US Patent


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


US Patent US9271961 (2016)


BindingDB Entry DOI: 10.7270/Q27W6B22
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C4 (AK1C4)


(Homo sapiens (Human))
BDBM50385686
PNG
(CHEMBL2041554)
Show SMILES CC(=O)c1ccc(Nc2cccc(c2)C(O)=O)c(c1)C(O)=O
Show InChI InChI=1S/C16H13NO5/c1-9(18)10-5-6-14(13(8-10)16(21)22)17-12-4-2-3-11(7-12)15(19)20/h2-8,17H,1H3,(H,19,20)(H,21,22)
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n/an/a 2.87E+4n/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C4 assessed as NADP+ dependent oxidation of S-tetralol by fluorescence assay


J Med Chem 55: 2311-23 (2012)


Article DOI: 10.1021/jm201547v
BindingDB Entry DOI: 10.7270/Q2C24XGP
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C4 (AK1C4)


(Homo sapiens (Human))
BDBM220122
PNG
(US9271961, BMT 3-224)
Show SMILES CC(=O)c1ccc(C(O)=O)c(Nc2ccccc2C(O)=O)c1
Show InChI InChI=1S/C16H13NO5/c1-9(18)10-6-7-12(16(21)22)14(8-10)17-13-5-3-2-4-11(13)15(19)20/h2-8,17H,1H3,(H,19,20)(H,21,22)
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n/an/a 2.87E+4n/an/an/an/an/an/a



The Trustees of the University of Pennsylvania

US Patent


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


US Patent US9271961 (2016)


BindingDB Entry DOI: 10.7270/Q27W6B22
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C4 (AK1C4)


(Homo sapiens (Human))
BDBM50396661
PNG
(CHEMBL2172110)
Show SMILES CC1Cc2ccccc2CN1S(=O)(=O)c1cccc(c1)C(O)=O
Show InChI InChI=1/C17H17NO4S/c1-12-9-13-5-2-3-6-15(13)11-18(12)23(21,22)16-8-4-7-14(10-16)17(19)20/h2-8,10,12H,9,11H2,1H3,(H,19,20)
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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 human recombinant N-terminal His6-tagged AKR1C4 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-1...


J Med Chem 55: 7746-58 (2012)


Article DOI: 10.1021/jm3007867
BindingDB Entry DOI: 10.7270/Q28K7B6F
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C4 (AK1C4)


(Homo sapiens (Human))
BDBM50396662
PNG
(CHEMBL2172109)
Show SMILES CC1N(CCc2ccccc12)S(=O)(=O)c1cccc(c1)C(O)=O
Show InChI InChI=1/C17H17NO4S/c1-12-16-8-3-2-5-13(16)9-10-18(12)23(21,22)15-7-4-6-14(11-15)17(19)20/h2-8,11-12H,9-10H2,1H3,(H,19,20)
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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 human recombinant N-terminal His6-tagged AKR1C4 expressed in Escherichia coli BL21(DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-1...


J Med Chem 55: 7746-58 (2012)


Article DOI: 10.1021/jm3007867
BindingDB Entry DOI: 10.7270/Q28K7B6F
More data for this
Ligand-Target Pair
Aldo-keto reductase family 1 member C4 (AK1C4)


(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 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 (AK1C4)


(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>3.00E+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 C4 (AK1C4)


(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>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 C4 (AK1C4)


(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>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 C4 (AK1C4)


(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>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 C4 (AK1C4)


(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 C4 (AK1C4)


(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 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 (AK1C4)


(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 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 (AK1C4)


(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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PubMed
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 C4 (AK1C4)


(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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CHEMBL
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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 C4 (AK1C4)


(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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CHEMBL
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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 C4 (AK1C4)


(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
PDB

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CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
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
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