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Compile Data Set for Download or QSAR

Found 702 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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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. ...

Citation and Details
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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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. ...

Citation and Details
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. ...

Citation and Details
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. ...

Citation and Details
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. ...

Citation and Details
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. ...

Citation and Details
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. ...

Citation and Details
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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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. ...

Citation and Details
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)

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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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. ...

Citation and Details
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. ...

Citation and Details
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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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. ...

Citation and Details
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)

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)

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)

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)

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)

More data for this
Ligand-Target Pair		3D
3D Structure (docked)
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)

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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n/an/a 6n/an/an/an/an/an/a


TBA



Citation and Details
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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n/an/a 6.10n/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)

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)

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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Citation and Details
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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Citation and Details
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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Citation and Details
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)

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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Citation and Details
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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Citation and Details
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)

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)

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


(Homo sapiens (human))		BDBM50396693
PNG
(CHEMBL2172067)
Show SMILES O=S(=O)(N1CCc2ccccc2C1)c1cccc(c1)-c1nnn[nH]1
Show InChI InChI=1S/C16H15N5O2S/c22-24(23,21-9-8-12-4-1-2-5-14(12)11-21)15-7-3-6-13(10-15)16-17-19-20-18-16/h1-7,10H,8-9,11H2,(H,17,18,19,20)
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n/an/a 9.5n/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)

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)

More data for this
Ligand-Target Pair		3D
3D Structure (docked)
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (human))		BDBM50267385
PNG
((2'S,8R,9S,13S,14S)-13-methyl-4',5',6,7,8,9,11,12,...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4ccccc34)[C@@H]1CC[C@@]21CCCC(=O)O1
Show InChI InChI=1S/C22H28O2/c1-21-13-10-17-16-6-3-2-5-15(16)8-9-18(17)19(21)11-14-22(21)12-4-7-20(23)24-22/h2-3,5-6,17-19H,4,7-14H2,1H3/t17-,18-,19+,21+,22+/m1/s1
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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)

More data for this
Ligand-Target Pair		3D
3D Structure (docked)
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(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)

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


(Homo sapiens (human))		BDBM50430719
PNG
(CHEMBL2333522)
Show SMILES C[C@@H]1CCCCN1S(=O)(=O)c1ccc(cc1)N1CCCC1=O
Show InChI InChI=1S/C16H22N2O3S/c1-13-5-2-3-12-18(13)22(20,21)15-9-7-14(8-10-15)17-11-4-6-16(17)19/h7-10,13H,2-6,11-12H2,1H3/t13-/m1/s1
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n/an/a 11n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of recombinant AKR1C3 (unknown origin) overexpressed in human HCT116 cells assessed as inhibition of aerobic reduction of dinitrobenzamide...

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

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


(Homo sapiens (human))		BDBM50396659
PNG
(CHEMBL2172113)
Show SMILES OC(=O)c1cccc(c1)S(=O)(=O)N1CCc2c(Cl)cccc2C1
Show InChI InChI=1S/C16H14ClNO4S/c17-15-6-2-4-12-10-18(8-7-14(12)15)23(21,22)13-5-1-3-11(9-13)16(19)20/h1-6,9H,7-8,10H2,(H,19,20)
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Citation and Details
More data for this
Ligand-Target Pair
Aldo-keto-reductase family 1 member C3


(Homo sapiens (human))		BDBM50396658
PNG
(CHEMBL2172114)
Show SMILES OC(=O)c1cccc(c1)S(=O)(=O)N1CCc2c(Br)cccc2C1
Show InChI InChI=1S/C16H14BrNO4S/c17-15-6-2-4-12-10-18(8-7-14(12)15)23(21,22)13-5-1-3-11(9-13)16(19)20/h1-6,9H,7-8,10H2,(H,19,20)
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Citation and Details
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (human))		BDBM50396659
PNG
(CHEMBL2172113)
Show SMILES OC(=O)c1cccc(c1)S(=O)(=O)N1CCc2c(Cl)cccc2C1
Show InChI InChI=1S/C16H14ClNO4S/c17-15-6-2-4-12-10-18(8-7-14(12)15)23(21,22)13-5-1-3-11(9-13)16(19)20/h1-6,9H,7-8,10H2,(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)

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


(Homo sapiens (human))		BDBM50396658
PNG
(CHEMBL2172114)
Show SMILES OC(=O)c1cccc(c1)S(=O)(=O)N1CCc2c(Br)cccc2C1
Show InChI InChI=1S/C16H14BrNO4S/c17-15-6-2-4-12-10-18(8-7-14(12)15)23(21,22)13-5-1-3-11(9-13)16(19)20/h1-6,9H,7-8,10H2,(H,19,20)
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Citation and Details
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (human))		BDBM50396658
PNG
(CHEMBL2172114)
Show SMILES OC(=O)c1cccc(c1)S(=O)(=O)N1CCc2c(Br)cccc2C1
Show InChI InChI=1S/C16H14BrNO4S/c17-15-6-2-4-12-10-18(8-7-14(12)15)23(21,22)13-5-1-3-11(9-13)16(19)20/h1-6,9H,7-8,10H2,(H,19,20)
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n/an/a 11n/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)

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


(Homo sapiens (human))		BDBM50396659
PNG
(CHEMBL2172113)
Show SMILES OC(=O)c1cccc(c1)S(=O)(=O)N1CCc2c(Cl)cccc2C1
Show InChI InChI=1S/C16H14ClNO4S/c17-15-6-2-4-12-10-18(8-7-14(12)15)23(21,22)13-5-1-3-11(9-13)16(19)20/h1-6,9H,7-8,10H2,(H,19,20)
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Citation and Details
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (human))		BDBM50396692
PNG
(CHEMBL2172087)
Show SMILES OC(=O)c1cccc(c1)S(=O)(=O)N1CCc2ccc(Br)cc2C1
Show InChI InChI=1S/C16H14BrNO4S/c17-14-5-4-11-6-7-18(10-13(11)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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More data for this
Ligand-Target Pair
Aldo-keto-reductase family 1 member C3


(Homo sapiens (human))		BDBM50396692
PNG
(CHEMBL2172087)
Show SMILES OC(=O)c1cccc(c1)S(=O)(=O)N1CCc2ccc(Br)cc2C1
Show InChI InChI=1S/C16H14BrNO4S/c17-14-5-4-11-6-7-18(10-13(11)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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More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (human))		BDBM50396692
PNG
(CHEMBL2172087)
Show SMILES OC(=O)c1cccc(c1)S(=O)(=O)N1CCc2ccc(Br)cc2C1
Show InChI InChI=1S/C16H14BrNO4S/c17-14-5-4-11-6-7-18(10-13(11)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 12n/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)

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


(Homo sapiens (human))		BDBM50438586
PNG
(CHEMBL2413851)
Show SMILES CC(O)CC1CCN(CC1)C(=O)c1cc2ccccc2[nH]1
Show InChI InChI=1S/C17H22N2O2/c1-12(20)10-13-6-8-19(9-7-13)17(21)16-11-14-4-2-3-5-15(14)18-16/h2-5,11-13,18,20H,6-10H2,1H3
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n/an/a 12n/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)

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 AKR1C3 overexpressed in human HCT116 cells assessed as inhibition of PR-104A conversion to hydroxylamine after 2 hrs by spectrophotomet...

J Med Chem 55: 7746-58 (2012)

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


(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 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)

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


(Homo sapiens (human))		BDBM50204068
PNG
(CHEMBL3935879)		PDB
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Citation and Details
More data for this
Ligand-Target Pair
Aldo-keto-reductase family 1 member C3


(Homo sapiens (human))		BDBM50204068
PNG
(CHEMBL3935879)		PDB
MMDB

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UniChem

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n/an/a 13n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
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