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Compile Data Set for Download or QSAR

Found 748 hits of ic50 data for polymerid = 1799   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(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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US Patent
n/an/a 0.0900n/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
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(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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US Patent
n/an/a 0.120n/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
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(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 0.130n/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
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (human))
BDBM50427624
PNG
(CHEMBL2323522 | US9346803, Table 2, Compound 11: 9...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c3CCC(Cc3c2c1)C(O)=O
Show InChI InChI=1S/C21H18ClNO4/c1-27-15-7-9-19-17(11-15)16-10-13(21(25)26)4-8-18(16)23(19)20(24)12-2-5-14(22)6-3-12/h2-3,5-7,9,11,13H,4,8,10H2,1H3,(H,25,26)
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n/an/a 0.160n/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
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(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 0.160n/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
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(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 0.210n/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
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(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 0.220n/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
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(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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US Patent
n/an/a 0.270n/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
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (human))
BDBM50438582
PNG
(CHEMBL2413849)
Show SMILES Cc1ccc2[nH]c(cc2c1)C(=O)N1CCC(CC(C)(C)O)CC1
Show InChI InChI=1S/C19H26N2O2/c1-13-4-5-16-15(10-13)11-17(20-16)18(22)21-8-6-14(7-9-21)12-19(2,3)23/h4-5,10-11,14,20,23H,6-9,12H2,1-3H3
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n/an/a 0.340n/an/an/an/an/an/a



Astellas Pharma Inc.

Curated by ChEMBL


Assay Description
Inhibition of human 17beta-HSD5 expressed in HEK293 cells using androstenedione as substrate assessed as testosterone synthesis after 4 hrs


Bioorg Med Chem 21: 5261-70 (2013)


Article DOI: 10.1016/j.bmc.2013.06.025
BindingDB Entry DOI: 10.7270/Q2GF0VXW
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (human))
BDBM50427619
PNG
(CHEMBL2323511 | US9346803, 3)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(CCC(=O)NS(C)(=O)=O)c(C)c2c1
Show InChI InChI=1S/C21H21ClN2O5S/c1-13-17-12-16(29-2)8-9-19(17)24(21(26)14-4-6-15(22)7-5-14)18(13)10-11-20(25)23-30(3,27)28/h4-9,12H,10-11H2,1-3H3,(H,23,25)
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US Patent
n/an/a 0.340n/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
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(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 0.740n/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
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(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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US Patent
n/an/a 0.960n/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
3D
3D Structure (crystal)
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (human))
BDBM50438582
PNG
(CHEMBL2413849)
Show SMILES Cc1ccc2[nH]c(cc2c1)C(=O)N1CCC(CC(C)(C)O)CC1
Show InChI InChI=1S/C19H26N2O2/c1-13-4-5-16-15(10-13)11-17(20-16)18(22)21-8-6-14(7-9-21)12-19(2,3)23/h4-5,10-11,14,20,23H,6-9,12H2,1-3H3
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n/an/a 1.90n/an/an/an/an/an/a



Astellas Pharma Inc.

Curated by ChEMBL


Assay Description
Inhibition of human 17beta-HSD5 expressed in human CWR22R cells using androstenedione as substrate assessed as testosterone synthesis after 4 hrs


Bioorg Med Chem 21: 5261-70 (2013)


Article DOI: 10.1016/j.bmc.2013.06.025
BindingDB Entry DOI: 10.7270/Q2GF0VXW
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (human))
BDBM50438585
PNG
(CHEMBL2413850)
Show SMILES CC(C)(O)CC1CCN(CC1)C(=O)c1cc2ccccc2[nH]1
Show InChI InChI=1S/C18H24N2O2/c1-18(2,22)12-13-7-9-20(10-8-13)17(21)16-11-14-5-3-4-6-15(14)19-16/h3-6,11,13,19,22H,7-10,12H2,1-2H3
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n/an/a 2.10n/an/an/an/an/an/a



Astellas Pharma Inc.

Curated by ChEMBL


Assay Description
Inhibition of human 17beta-HSD5 expressed in HEK293 cells using androstenedione as substrate assessed as testosterone synthesis after 4 hrs


Bioorg Med Chem 21: 5261-70 (2013)


Article DOI: 10.1016/j.bmc.2013.06.025
BindingDB Entry DOI: 10.7270/Q2GF0VXW
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (human))
BDBM50267369
PNG
((2'R,8R,9S,13S,14S)-5',5',13-trimethyl-4',5',6,7,8...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4ccccc34)[C@@H]1CC[C@@]21CCC(C)(C)C(=O)O1
Show InChI InChI=1S/C24H32O2/c1-22(2)14-15-24(26-21(22)25)13-11-20-19-9-8-16-6-4-5-7-17(16)18(19)10-12-23(20,24)3/h4-7,18-20H,8-15H2,1-3H3/t18-,19-,20+,23+,24-/m1/s1
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n/an/a 2.90n/an/an/an/an/an/a



CHUL Research Center and University Laval

Curated by ChEMBL


Assay Description
Inhibition of human 17beta-HSD5 expressed in HEK293 cells assessed as enzyme-mediated transformation of [14C]-4-androstene-3,17-dione in to [14C]-tes...


Eur J Med Chem 44: 632-44 (2009)


Article DOI: 10.1016/j.ejmech.2008.03.020
BindingDB Entry DOI: 10.7270/Q2K64HWB
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(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
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (human))
BDBM17285
PNG
((2R,15'S)-5,5,15'-trimethyl-6-oxospiro[oxane-2,14'...)
Show SMILES C[C@]12CCC3C(CCc4cc(ccc34)C(N)=O)C1CC[C@@]21CCC(C)(C)C(=O)O1
Show InChI InChI=1S/C25H33NO3/c1-23(2)12-13-25(29-22(23)28)11-9-20-19-7-4-15-14-16(21(26)27)5-6-17(15)18(19)8-10-24(20,25)3/h5-6,14,18-20H,4,7-13H2,1-3H3,(H2,26,27)/t18?,19?,20?,24-,25+/m0/s1
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n/an/a 3.20n/an/an/an/a6.022



CHUL



Assay Description
SPA beads conjugated to anti-mouse IgG were incubated overnight in buffer with anti-testosterone monoclonal antibody. The enzymatic reaction was moni...


J Biol Chem 282: 8368-79 (2007)


Article DOI: 10.1074/jbc.M606784200
BindingDB Entry DOI: 10.7270/Q27H1GVB
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Aldo-keto-reductase family 1 member C3


(Homo sapiens (human))
BDBM264475
PNG
(17-oxooestra-1,3,5(10)-triene-3,11a-diyl diacetate...)
Show SMILES CC(=O)O[C@@H]1C[C@@]2(C)[C@@H](CCC2=O)[C@@H]2CCc3cc(OC(C)=O)ccc3[C@@H]12
Show InChI InChI=1S/C22H26O5/c1-12(23)26-15-5-7-16-14(10-15)4-6-17-18-8-9-20(25)22(18,3)11-19(21(16)17)27-13(2)24/h5,7,10,17-19,21H,4,6,8-9,11H2,1-3H3/t17-,18-,19+,21+,22-/m0/s1
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n/an/a 4n/an/an/an/a7.0n/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
For the assay, 50 nl of a 100-fold concentrated solution of the test substance in DMSO were pipetted into a black low-volume 384-well microtitre plat...


US Patent US9714266 (2017)

More data for this
Ligand-Target Pair
Aldo-keto-reductase family 1 member C3


(Homo sapiens (human))
BDBM264504
PNG
(N?[(S)-2,3-dihydroxypropyl]-17-(5-fluoropyridin-3-...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(ccc34)C(=O)NC[C@H](O)CO)[C@@H]1CC=C2c1cncc(F)c1
Show InChI InChI=1S/C27H31FN2O3/c1-27-9-8-22-21-4-3-17(26(33)30-14-20(32)15-31)10-16(21)2-5-23(22)25(27)7-6-24(27)18-11-19(28)13-29-12-18/h3-4,6,10-13,20,22-23,25,31-32H,2,5,7-9,14-15H2,1H3,(H,30,33)/t20-,22+,23+,25-,27+/m0/s1
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n/an/a 4n/an/an/an/a7.0n/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
For the assay, 50 nl of a 100-fold concentrated solution of the test substance in DMSO were pipetted into a black low-volume 384-well microtitre plat...


US Patent US9714266 (2017)

More data for this
Ligand-Target Pair
Aldo-keto-reductase family 1 member C3


(Homo sapiens (human))
BDBM264509
PNG
(17-(5-fluoropyridin-3-yl)-N?[(R)-2-hydroxypropyl]o...)
Show SMILES C[C@@H](O)CNC(=O)c1ccc2[C@H]3CC[C@@]4(C)[C@@H](CC=C4c4cncc(F)c4)[C@@H]3CCc2c1
Show InChI InChI=1S/C27H31FN2O2/c1-16(31)13-30-26(32)18-4-5-21-17(11-18)3-6-23-22(21)9-10-27(2)24(7-8-25(23)27)19-12-20(28)15-29-14-19/h4-5,7,11-12,14-16,22-23,25,31H,3,6,8-10,13H2,1-2H3,(H,30,32)/t16-,22-,23-,25+,27-/m1/s1
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n/an/a 4n/an/an/an/a7.0n/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
For the assay, 50 nl of a 100-fold concentrated solution of the test substance in DMSO were pipetted into a black low-volume 384-well microtitre plat...


US Patent US9714266 (2017)

More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (human))
BDBM50438594
PNG
(CHEMBL2413860)
Show SMILES OCCC1CCN(CC1)C(=O)c1cc2ccccc2[nH]1
Show InChI InChI=1S/C16H20N2O2/c19-10-7-12-5-8-18(9-6-12)16(20)15-11-13-3-1-2-4-14(13)17-15/h1-4,11-12,17,19H,5-10H2
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n/an/a 4.5n/an/an/an/an/an/a



Astellas Pharma Inc.

Curated by ChEMBL


Assay Description
Inhibition of human 17beta-HSD5 expressed in HEK293 cells using androstenedione as substrate assessed as testosterone synthesis after 4 hrs


Bioorg Med Chem 21: 5261-70 (2013)


Article DOI: 10.1016/j.bmc.2013.06.025
BindingDB Entry DOI: 10.7270/Q2GF0VXW
More data for this
Ligand-Target Pair
Aldo-keto-reductase family 1 member C3


(Homo sapiens (human))
BDBM264492
PNG
(17-(5-fluoropyridin-3-yl)-N-[2-(1H-tetrazol-5-yl)e...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(ccc34)C(=O)NCCc3nnn[nH]3)[C@@H]1CC=C2c1cncc(F)c1
Show InChI InChI=1S/C27H29FN6O/c1-27-10-8-21-20-4-3-17(26(35)30-11-9-25-31-33-34-32-25)12-16(20)2-5-22(21)24(27)7-6-23(27)18-13-19(28)15-29-14-18/h3-4,6,12-15,21-22,24H,2,5,7-11H2,1H3,(H,30,35)(H,31,32,33,34)/t21-,22-,24+,27-/m1/s1
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BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
For the assay, 50 nl of a 100-fold concentrated solution of the test substance in DMSO were pipetted into a black low-volume 384-well microtitre plat...


US Patent US9714266 (2017)

More data for this
Ligand-Target Pair
Aldo-keto-reductase family 1 member C3


(Homo sapiens (human))
BDBM264493
PNG
(17-(5-fluoropyridin-3-yl)-N-(1H-tetrazol-5-ylmethy...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(ccc34)C(=O)NCc3nnn[nH]3)[C@@H]1CC=C2c1cncc(F)c1
Show InChI InChI=1S/C26H27FN6O/c1-26-9-8-20-19-4-3-16(25(34)29-14-24-30-32-33-31-24)10-15(19)2-5-21(20)23(26)7-6-22(26)17-11-18(27)13-28-12-17/h3-4,6,10-13,20-21,23H,2,5,7-9,14H2,1H3,(H,29,34)(H,30,31,32,33)/t20-,21-,23+,26-/m1/s1
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BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
For the assay, 50 nl of a 100-fold concentrated solution of the test substance in DMSO were pipetted into a black low-volume 384-well microtitre plat...


US Patent US9714266 (2017)

More data for this
Ligand-Target Pair
Aldo-keto-reductase family 1 member C3


(Homo sapiens (human))
BDBM264510
PNG
(N-ethyl-17-(5-fluoropyridin-3-yl)oestra-1,3,5(10),...)
Show SMILES CCNC(=O)c1ccc2[C@H]3CC[C@@]4(C)[C@@H](CC=C4c4cncc(F)c4)[C@@H]3CCc2c1
Show InChI InChI=1S/C26H29FN2O/c1-3-29-25(30)17-5-6-20-16(12-17)4-7-22-21(20)10-11-26(2)23(8-9-24(22)26)18-13-19(27)15-28-14-18/h5-6,8,12-15,21-22,24H,3-4,7,9-11H2,1-2H3,(H,29,30)/t21-,22-,24+,26-/m1/s1
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BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
For the assay, 50 nl of a 100-fold concentrated solution of the test substance in DMSO were pipetted into a black low-volume 384-well microtitre plat...


US Patent US9714266 (2017)

More data for this
Ligand-Target Pair
Aldo-keto-reductase family 1 member C3


(Homo sapiens (human))
BDBM264498
PNG
(17-(5-fluoropyridin-3-yl)-N-[3-(methylamino)-3-oxo...)
Show SMILES CNC(=O)CCNC(=O)c1ccc2[C@H]3CC[C@@]4(C)[C@@H](CC=C4c4cncc(F)c4)[C@@H]3CCc2c1
Show InChI InChI=1S/C28H32FN3O2/c1-28-11-9-22-21-5-4-18(27(34)32-12-10-26(33)30-2)13-17(21)3-6-23(22)25(28)8-7-24(28)19-14-20(29)16-31-15-19/h4-5,7,13-16,22-23,25H,3,6,8-12H2,1-2H3,(H,30,33)(H,32,34)/t22-,23-,25+,28-/m1/s1
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BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
For the assay, 50 nl of a 100-fold concentrated solution of the test substance in DMSO were pipetted into a black low-volume 384-well microtitre plat...


US Patent US9714266 (2017)

More data for this
Ligand-Target Pair
Aldo-keto-reductase family 1 member C3


(Homo sapiens (human))
BDBM264508
PNG
(17-(5-fluoropyridin-3-yl)-N-[2-(methylsulphinyl)et...)
Show SMILES CS(=O)CCNC(=O)c1ccc2[C@H]3CC[C@@]4(C)[C@@H](CC=C4c4cncc(F)c4)[C@@H]3CCc2c1
Show InChI InChI=1S/C27H31FN2O2S/c1-27-10-9-22-21-5-4-18(26(31)30-11-12-33(2)32)13-17(21)3-6-23(22)25(27)8-7-24(27)19-14-20(28)16-29-15-19/h4-5,7,13-16,22-23,25H,3,6,8-12H2,1-2H3,(H,30,31)/t22-,23-,25+,27-,33?/m1/s1
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BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
For the assay, 50 nl of a 100-fold concentrated solution of the test substance in DMSO were pipetted into a black low-volume 384-well microtitre plat...


US Patent US9714266 (2017)

More data for this
Ligand-Target Pair
Aldo-keto-reductase family 1 member C3


(Homo sapiens (human))
BDBM264497
PNG
(N-(3-amino-3-oxopropyl)-17-(5-fluoropyridin-3-yl)o...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(ccc34)C(=O)NCCC(N)=O)[C@@H]1CC=C2c1cncc(F)c1
Show InChI InChI=1S/C27H30FN3O2/c1-27-10-8-21-20-4-3-17(26(33)31-11-9-25(29)32)12-16(20)2-5-22(21)24(27)7-6-23(27)18-13-19(28)15-30-14-18/h3-4,6,12-15,21-22,24H,2,5,7-11H2,1H3,(H2,29,32)(H,31,33)/t21-,22-,24+,27-/m1/s1
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BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
For the assay, 50 nl of a 100-fold concentrated solution of the test substance in DMSO were pipetted into a black low-volume 384-well microtitre plat...


US Patent US9714266 (2017)

More data for this
Ligand-Target Pair
Aldo-keto-reductase family 1 member C3


(Homo sapiens (human))
BDBM264472
PNG
(17-(pyridin-3-yl)oestra-1,3,5(10),16-tetraene-3-ca...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(ccc34)C(N)=O)[C@@H]1CC=C2c1cccnc1
Show InChI InChI=1S/C24H26N2O/c1-24-11-10-19-18-6-5-16(23(25)27)13-15(18)4-7-20(19)22(24)9-8-21(24)17-3-2-12-26-14-17/h2-3,5-6,8,12-14,19-20,22H,4,7,9-11H2,1H3,(H2,25,27)/t19-,20-,22+,24-/m1/s1
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BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
For the assay, 50 nl of a 100-fold concentrated solution of the test substance in DMSO were pipetted into a black low-volume 384-well microtitre plat...


US Patent US9714266 (2017)

More data for this
Ligand-Target Pair
Aldo-keto-reductase family 1 member C3


(Homo sapiens (human))
BDBM264505
PNG
(17-(5-fluoropyridin-3-yl)-N-(3-hydroxypropyl)-N-me...)
Show SMILES CN(CCCO)C(=O)c1ccc2[C@H]3CC[C@@]4(C)[C@@H](CC=C4c4cncc(F)c4)[C@@H]3CCc2c1
Show InChI InChI=1S/C28H33FN2O2/c1-28-11-10-23-22-6-5-19(27(33)31(2)12-3-13-32)14-18(22)4-7-24(23)26(28)9-8-25(28)20-15-21(29)17-30-16-20/h5-6,8,14-17,23-24,26,32H,3-4,7,9-13H2,1-2H3/t23-,24-,26+,28-/m1/s1
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BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
For the assay, 50 nl of a 100-fold concentrated solution of the test substance in DMSO were pipetted into a black low-volume 384-well microtitre plat...


US Patent US9714266 (2017)

More data for this
Ligand-Target Pair
Aldo-keto-reductase family 1 member C3


(Homo sapiens (human))
BDBM264507
PNG
(N?[(R)-2,3-dihydroxypropyl]-17-(5-fluoropyridin-3-...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(ccc34)C(=O)NC[C@@H](O)CO)[C@@H]1CC=C2c1cncc(F)c1
Show InChI InChI=1S/C27H31FN2O3/c1-27-9-8-22-21-4-3-17(26(33)30-14-20(32)15-31)10-16(21)2-5-23(22)25(27)7-6-24(27)18-11-19(28)13-29-12-18/h3-4,6,10-13,20,22-23,25,31-32H,2,5,7-9,14-15H2,1H3,(H,30,33)/t20-,22-,23-,25+,27-/m1/s1
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BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
For the assay, 50 nl of a 100-fold concentrated solution of the test substance in DMSO were pipetted into a black low-volume 384-well microtitre plat...


US Patent US9714266 (2017)

More data for this
Ligand-Target Pair
Aldo-keto-reductase family 1 member C3


(Homo sapiens (human))
BDBM264515
PNG
(17-(5-fluoropyridin-3-yl)-N?[(S)-2-hydroxypropyl]o...)
Show SMILES C[C@H](O)CNC(=O)c1ccc2[C@H]3CC[C@@]4(C)[C@@H](CC=C4c4cncc(F)c4)[C@@H]3CCc2c1
Show InChI InChI=1S/C27H31FN2O2/c1-16(31)13-30-26(32)18-4-5-21-17(11-18)3-6-23-22(21)9-10-27(2)24(7-8-25(23)27)19-12-20(28)15-29-14-19/h4-5,7,11-12,14-16,22-23,25,31H,3,6,8-10,13H2,1-2H3,(H,30,32)/t16-,22+,23+,25-,27+/m0/s1
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BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
For the assay, 50 nl of a 100-fold concentrated solution of the test substance in DMSO were pipetted into a black low-volume 384-well microtitre plat...


US Patent US9714266 (2017)

More data for this
Ligand-Target Pair
Aldo-keto-reductase family 1 member C3


(Homo sapiens (human))
BDBM264516
PNG
(17-(5-fluoropyridin-3-yl)-N?[(S)-2-hydroxypropyl]o...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(ccc34)C(=O)NCCOCCO)[C@@H]1CC=C2c1cncc(F)c1
Show InChI InChI=1S/C28H33FN2O3/c1-28-9-8-23-22-4-3-19(27(33)31-10-12-34-13-11-32)14-18(22)2-5-24(23)26(28)7-6-25(28)20-15-21(29)17-30-16-20/h3-4,6,14-17,23-24,26,32H,2,5,7-13H2,1H3,(H,31,33)/t23-,24-,26+,28-/m1/s1
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BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
For the assay, 50 nl of a 100-fold concentrated solution of the test substance in DMSO were pipetted into a black low-volume 384-well microtitre plat...


US Patent US9714266 (2017)

More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (human))
BDBM50396653
PNG
(CHEMBL2172122)
Show SMILES OC(=O)c1cccc(c1)S(=O)(=O)N1CCc2cc(Br)ccc2C1
Show InChI InChI=1S/C16H14BrNO4S/c17-14-5-4-13-10-18(7-6-11(13)8-14)23(21,22)15-3-1-2-12(9-15)16(19)20/h1-5,8-9H,6-7,10H2,(H,19,20)
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Guangzhou Medical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant His-tagged AKR1C3 expressed in Escherichia coli BL21 (DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-az...


Bioorg Med Chem Lett 26: 5631-5638 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.073
BindingDB Entry DOI: 10.7270/Q200043M
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (human))
BDBM50267368
PNG
((8R,9S,13S,14S,17R)-5',13-Dimethyl-4',5',6,7,8,9,1...)
Show SMILES CC1CC[C@@]2(CC[C@H]3[C@@H]4CCc5ccccc5[C@H]4CC[C@]23C)OC1=O
Show InChI InChI=1S/C23H30O2/c1-15-9-13-23(25-21(15)24)14-11-20-19-8-7-16-5-3-4-6-17(16)18(19)10-12-22(20,23)2/h3-6,15,18-20H,7-14H2,1-2H3/t15?,18-,19-,20+,22+,23+/m1/s1
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n/an/a 6.10n/an/an/an/an/an/a



CHUL Research Center and University Laval

Curated by ChEMBL


Assay Description
Inhibition of human 17beta-HSD5 expressed in HEK293 cells assessed as enzyme-mediated transformation of [14C]-4-androstene-3,17-dione in to [14C]-tes...


Eur J Med Chem 44: 632-44 (2009)


Article DOI: 10.1016/j.ejmech.2008.03.020
BindingDB Entry DOI: 10.7270/Q2K64HWB
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Aldo-keto-reductase family 1 member C3


(Homo sapiens (human))
BDBM50396653
PNG
(CHEMBL2172122)
Show SMILES OC(=O)c1cccc(c1)S(=O)(=O)N1CCc2cc(Br)ccc2C1
Show InChI InChI=1S/C16H14BrNO4S/c17-14-5-4-13-10-18(7-6-11(13)8-14)23(21,22)15-3-1-2-12(9-15)16(19)20/h1-5,8-9H,6-7,10H2,(H,19,20)
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Guangzhou Medical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant His-tagged AKR1C3 expressed in Escherichia coli BL21 (DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-az...


Bioorg Med Chem Lett 26: 5631-5638 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.073
BindingDB Entry DOI: 10.7270/Q200043M
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (human))
BDBM50396653
PNG
(CHEMBL2172122)
Show SMILES OC(=O)c1cccc(c1)S(=O)(=O)N1CCc2cc(Br)ccc2C1
Show InChI InChI=1S/C16H14BrNO4S/c17-14-5-4-13-10-18(7-6-11(13)8-14)23(21,22)15-3-1-2-12(9-15)16(19)20/h1-5,8-9H,6-7,10H2,(H,19,20)
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University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminal His6-tagged AKR1C3 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 C3


(Homo sapiens (human))
BDBM264513
PNG
(17-(5-fluoropyridin-3-yl)-N-[(3-methyloxetan-3-yl)...)
Show SMILES CC1(CNC(=O)c2ccc3[C@H]4CC[C@@]5(C)[C@@H](CC=C5c5cncc(F)c5)[C@@H]4CCc3c2)COC1
Show InChI InChI=1S/C29H33FN2O2/c1-28(16-34-17-28)15-32-27(33)19-4-5-22-18(11-19)3-6-24-23(22)9-10-29(2)25(7-8-26(24)29)20-12-21(30)14-31-13-20/h4-5,7,11-14,23-24,26H,3,6,8-10,15-17H2,1-2H3,(H,32,33)/t23-,24-,26+,29-/m1/s1
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n/an/a 7n/an/an/an/a7.0n/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
For the assay, 50 nl of a 100-fold concentrated solution of the test substance in DMSO were pipetted into a black low-volume 384-well microtitre plat...


US Patent US9714266 (2017)

More data for this
Ligand-Target Pair
Aldo-keto-reductase family 1 member C3


(Homo sapiens (human))
BDBM264511
PNG
(17-(5-fluoropyridin-3-yl)-N-(2-methoxyethyl)oestra...)
Show SMILES COCCNC(=O)c1ccc2[C@H]3CC[C@@]4(C)[C@@H](CC=C4c4cncc(F)c4)[C@@H]3CCc2c1
Show InChI InChI=1S/C27H31FN2O2/c1-27-10-9-22-21-5-4-18(26(31)30-11-12-32-2)13-17(21)3-6-23(22)25(27)8-7-24(27)19-14-20(28)16-29-15-19/h4-5,7,13-16,22-23,25H,3,6,8-12H2,1-2H3,(H,30,31)/t22-,23-,25+,27-/m1/s1
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n/an/a 8n/an/an/an/a7.0n/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
For the assay, 50 nl of a 100-fold concentrated solution of the test substance in DMSO were pipetted into a black low-volume 384-well microtitre plat...


US Patent US9714266 (2017)

More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (human))
BDBM50396661
PNG
(CHEMBL2172110)
Show SMILES CC1Cc2ccccc2CN1S(=O)(=O)c1cccc(c1)C(O)=O
Show InChI InChI=1S/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 8.5n/an/an/an/an/an/a



Guangzhou Medical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant His-tagged AKR1C3 expressed in Escherichia coli BL21 (DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-az...


Bioorg Med Chem Lett 26: 5631-5638 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.073
BindingDB Entry DOI: 10.7270/Q200043M
More data for this
Ligand-Target Pair
Aldo-keto-reductase family 1 member C3


(Homo sapiens (human))
BDBM50396661
PNG
(CHEMBL2172110)
Show SMILES CC1Cc2ccccc2CN1S(=O)(=O)c1cccc(c1)C(O)=O
Show InChI InChI=1S/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 8.60n/an/an/an/an/an/a



Guangzhou Medical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant His-tagged AKR1C3 expressed in Escherichia coli BL21 (DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-az...


Bioorg Med Chem Lett 26: 5631-5638 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.073
BindingDB Entry DOI: 10.7270/Q200043M
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (human))
BDBM50396661
PNG
(CHEMBL2172110)
Show SMILES CC1Cc2ccccc2CN1S(=O)(=O)c1cccc(c1)C(O)=O
Show InChI InChI=1S/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 8.60n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminal His6-tagged AKR1C3 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 C3


(Homo sapiens (human))
BDBM50396695
PNG
(CHEMBL2172121)
Show SMILES OC(=O)c1cccc(c1)S(=O)(=O)N1CCc2cc(Cl)ccc2C1
Show InChI InChI=1S/C16H14ClNO4S/c17-14-5-4-13-10-18(7-6-11(13)8-14)23(21,22)15-3-1-2-12(9-15)16(19)20/h1-5,8-9H,6-7,10H2,(H,19,20)
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n/an/a 8.70n/an/an/an/an/an/a



Guangzhou Medical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant His-tagged AKR1C3 expressed in Escherichia coli BL21 (DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-az...


Bioorg Med Chem Lett 26: 5631-5638 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.073
BindingDB Entry DOI: 10.7270/Q200043M
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (human))
BDBM50396695
PNG
(CHEMBL2172121)
Show SMILES OC(=O)c1cccc(c1)S(=O)(=O)N1CCc2cc(Cl)ccc2C1
Show InChI InChI=1S/C16H14ClNO4S/c17-14-5-4-13-10-18(7-6-11(13)8-14)23(21,22)15-3-1-2-12(9-15)16(19)20/h1-5,8-9H,6-7,10H2,(H,19,20)
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n/an/a 8.70n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminal His6-tagged AKR1C3 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
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (human))
BDBM50396695
PNG
(CHEMBL2172121)
Show SMILES OC(=O)c1cccc(c1)S(=O)(=O)N1CCc2cc(Cl)ccc2C1
Show InChI InChI=1S/C16H14ClNO4S/c17-14-5-4-13-10-18(7-6-11(13)8-14)23(21,22)15-3-1-2-12(9-15)16(19)20/h1-5,8-9H,6-7,10H2,(H,19,20)
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n/an/a 8.70n/an/an/an/an/an/a



Guangzhou Medical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant His-tagged AKR1C3 expressed in Escherichia coli BL21 (DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-az...


Bioorg Med Chem Lett 26: 5631-5638 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.073
BindingDB Entry DOI: 10.7270/Q200043M
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (human))
BDBM50396694
PNG
(CHEMBL2172112)
Show SMILES OC(=O)c1cccc(c1)S(=O)(=O)N1CCc2c(C1)cccc2[N+]([O-])=O
Show InChI InChI=1S/C16H14N2O6S/c19-16(20)11-3-1-5-13(9-11)25(23,24)17-8-7-14-12(10-17)4-2-6-15(14)18(21)22/h1-6,9H,7-8,10H2,(H,19,20)
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n/an/a 8.90n/an/an/an/an/an/a



Guangzhou Medical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant His-tagged AKR1C3 expressed in Escherichia coli BL21 (DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-az...


Bioorg Med Chem Lett 26: 5631-5638 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.073
BindingDB Entry DOI: 10.7270/Q200043M
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (human))
BDBM50396694
PNG
(CHEMBL2172112)
Show SMILES OC(=O)c1cccc(c1)S(=O)(=O)N1CCc2c(C1)cccc2[N+]([O-])=O
Show InChI InChI=1S/C16H14N2O6S/c19-16(20)11-3-1-5-13(9-11)25(23,24)17-8-7-14-12(10-17)4-2-6-15(14)18(21)22/h1-6,9H,7-8,10H2,(H,19,20)
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n/an/a 8.90n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of human recombinant N-terminal His6-tagged AKR1C3 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 C3


(Homo sapiens (human))
BDBM50396694
PNG
(CHEMBL2172112)
Show SMILES OC(=O)c1cccc(c1)S(=O)(=O)N1CCc2c(C1)cccc2[N+]([O-])=O
Show InChI InChI=1S/C16H14N2O6S/c19-16(20)11-3-1-5-13(9-11)25(23,24)17-8-7-14-12(10-17)4-2-6-15(14)18(21)22/h1-6,9H,7-8,10H2,(H,19,20)
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Guangzhou Medical University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant His-tagged AKR1C3 expressed in Escherichia coli BL21 (DE3) cells using 8-Acetyl-2,3,5,6-tetrahydro-1H,4H-11-oxa-3a-az...


Bioorg Med Chem Lett 26: 5631-5638 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.073
BindingDB Entry DOI: 10.7270/Q200043M
More data for this
Ligand-Target Pair
Aldo-keto-reductase family 1 member C3


(Homo sapiens (human))
BDBM264494
PNG
(17-(3-pyridyl)-N-(2-sulphamoylethyl)oestra-1,3,5(1...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(ccc34)C(=O)NCCS(N)(=O)=O)[C@@H]1CC=C2c1cccnc1
Show InChI InChI=1S/C26H31N3O3S/c1-26-11-10-21-20-6-5-18(25(30)29-13-14-33(27,31)32)15-17(20)4-7-22(21)24(26)9-8-23(26)19-3-2-12-28-16-19/h2-3,5-6,8,12,15-16,21-22,24H,4,7,9-11,13-14H2,1H3,(H,29,30)(H2,27,31,32)/t21-,22-,24+,26-/m1/s1
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n/an/a 9n/an/an/an/a7.0n/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
For the assay, 50 nl of a 100-fold concentrated solution of the test substance in DMSO were pipetted into a black low-volume 384-well microtitre plat...


US Patent US9714266 (2017)

More data for this
Ligand-Target Pair
Aldo-keto-reductase family 1 member C3


(Homo sapiens (human))
BDBM264499
PNG
(17-(5-fluoropyridin-3-yl)oestra-1,3,5(10),16-tetra...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(ccc34)C(=O)N3CCC[C@H]3c3nnn[nH]3)[C@@H]1CC=C2c1cncc(F)c1
Show InChI InChI=1S/C29H31FN6O/c1-29-11-10-22-21-6-5-18(28(37)36-12-2-3-26(36)27-32-34-35-33-27)13-17(21)4-7-23(22)25(29)9-8-24(29)19-14-20(30)16-31-15-19/h5-6,8,13-16,22-23,25-26H,2-4,7,9-12H2,1H3,(H,32,33,34,35)/t22-,23-,25+,26+,29-/m1/s1
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n/an/a 9n/an/an/an/a7.0n/a



BAYER PHARMA AKTIENGESELLSCHAFT

US Patent


Assay Description
For the assay, 50 nl of a 100-fold concentrated solution of the test substance in DMSO were pipetted into a black low-volume 384-well microtitre plat...


US Patent US9714266 (2017)

More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (human))
BDBM17286
PNG
((2R,15'S)-5'-(2-methoxyethoxy)-5,5,15'-trimethyl-6...)
Show SMILES COCCOc1cc2CCC3C4CC[C@@]5(CCC(C)(C)C(=O)O5)[C@@]4(C)CCC3c2cc1C(=O)ON
Show InChI InChI=1S/C28H39NO6/c1-26(2)11-12-28(34-25(26)31)10-8-22-19-6-5-17-15-23(33-14-13-32-4)21(24(30)35-29)16-20(17)18(19)7-9-27(22,28)3/h15-16,18-19,22H,5-14,29H2,1-4H3/t18?,19?,22?,27-,28+/m0/s1
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n/an/a 9.5n/an/an/an/a6.022



CHUL



Assay Description
SPA beads conjugated to anti-mouse IgG were incubated overnight in buffer with anti-testosterone monoclonal antibody. The enzymatic reaction was moni...


J Biol Chem 282: 8368-79 (2007)


Article DOI: 10.1074/jbc.M606784200
BindingDB Entry DOI: 10.7270/Q27H1GVB
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
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