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13 molecules are shown

Wt: 395.5
BDBM17285
Wt: 485.6
BDBM17286
Wt: 451.5
BDBM17287
Wt: 340.4
BDBM50267362
Wt: 398.4
BDBM50267365
Wt: 338.4
BDBM50267366
Wt: 338.4
BDBM50267368
Wt: 352.5
BDBM50267369
Wt: 354.4
BDBM50267380
Wt: 368.5
BDBM50267381
Wt: 380.5
BDBM50267383
Wt: 340.4
BDBM50267384
Wt: 324.4
BDBM50267385

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 15 hits for monomerid = 17285,17286,17287,50267362,50267365,50267366,50267368,50267369,50267380,50267381,50267383,50267384,50267385   
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))
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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PubMed
6.90 -11.6n/an/an/an/an/a7.537



CHUL



Assay Description
A radioactive assay was used for the enzyme kinetics in the presence of EM1404 at different concentrations for its Ki determination. Reactions were i...


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)
Estradiol 17-beta-dehydrogenase 2


(Homo sapiens (human))
BDBM50267362
PNG
((2'S,8R,9S,13S,14S)-3-hydroxy-13-methyl-4',5',6,7,...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@]21CCCC(=O)O1
Show InChI InChI=1S/C22H28O3/c1-21-11-8-17-16-7-5-15(23)13-14(16)4-6-18(17)19(21)9-12-22(21)10-2-3-20(24)25-22/h5,7,13,17-19,23H,2-4,6,8-12H2,1H3/t17-,18-,19+,21+,22+/m1/s1
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n/an/a 34n/an/an/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Inhibition of 17beta-HSD2 (unknown origin)


J Med Chem 56: 167-81 (2013)


Article DOI: 10.1021/jm3014053
BindingDB Entry DOI: 10.7270/Q2ZK5J0P
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (human))
BDBM17287
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#N
Show InChI InChI=1S/C28H37NO4/c1-26(2)11-12-28(33-25(26)30)10-8-23-21-6-5-18-16-24(32-14-13-31-4)19(17-29)15-22(18)20(21)7-9-27(23,28)3/h15-16,20-21,23H,5-14H2,1-4H3/t20?,21?,23?,27-,28+/m0/s1
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n/an/a 13n/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)
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (human))
BDBM50267381
PNG
((2'R,8R,9S,13S,14S)-3-hydroxy-5',5',13-trimethyl-4...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@]21CCC(C)(C)C(=O)O1
Show InChI InChI=1S/C24H32O3/c1-22(2)12-13-24(27-21(22)26)11-9-20-19-6-4-15-14-16(25)5-7-17(15)18(19)8-10-23(20,24)3/h5,7,14,18-20,25H,4,6,8-13H2,1-3H3/t18-,19-,20+,23+,24-/m1/s1
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n/an/a 28n/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))
BDBM50267383
PNG
((R/S)-(2'R,8R,9S,13S,14S)-5'-allyl-3-hydroxy-13-me...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@]21CCC(CC=C)C(=O)O1
Show InChI InChI=1S/C25H32O3/c1-3-4-16-9-13-25(28-23(16)27)14-11-22-21-7-5-17-15-18(26)6-8-19(17)20(21)10-12-24(22,25)2/h3,6,8,15-16,20-22,26H,1,4-5,7,9-14H2,2H3/t16?,20-,21-,22+,24+,25+/m1/s1
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n/an/a 107n/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))
BDBM50267384
PNG
((4bS,6aS,6bS,11aS,12aS,12bR)-2-Hydroxy-6a-methyl-4...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1C[C@@H]1CCCC(=O)O[C@H]21
Show InChI InChI=1S/C22H28O3/c1-22-10-9-17-16-8-6-15(23)11-13(16)5-7-18(17)19(22)12-14-3-2-4-20(24)25-21(14)22/h6,8,11,14,17-19,21,23H,2-5,7,9-10,12H2,1H3/t14-,17+,18+,19-,21-,22-/m0/s1
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n/an/a 66n/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))
BDBM50267365
PNG
((R/S)-(2'R,8R,9S,13S,14S)-methyl 3-hydroxy-13-meth...)
Show SMILES COC(=O)C1CC[C@@]2(CC[C@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@]23C)OC1=O
Show InChI InChI=1S/C24H30O5/c1-23-10-7-17-16-6-4-15(25)13-14(16)3-5-18(17)20(23)9-12-24(23)11-8-19(21(26)28-2)22(27)29-24/h4,6,13,17-20,25H,3,5,7-12H2,1-2H3/t17-,18-,19?,20+,23+,24+/m1/s1
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n/an/a 72n/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))
BDBM50267366
PNG
((2'R,8R,9S,13S,14S)-3-hydroxy-13-methyl-6,7,8,9,11...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@]21CC=CC(=O)O1
Show InChI InChI=1S/C22H26O3/c1-21-11-8-17-16-7-5-15(23)13-14(16)4-6-18(17)19(21)9-12-22(21)10-2-3-20(24)25-22/h2-3,5,7,13,17-19,23H,4,6,8-12H2,1H3/t17-,18-,19+,21+,22+/m1/s1
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n/an/a 49n/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))
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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n/an/a 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)
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)
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (human))
BDBM50267380
PNG
((2'R,8R,9S,13S,14S)-3-hydroxy-5',13-dimethyl-4',5'...)
Show SMILES CC1CC[C@@]2(CC[C@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@]23C)OC1=O
Show InChI InChI=1S/C23H30O3/c1-14-7-11-23(26-21(14)25)12-9-20-19-5-3-15-13-16(24)4-6-17(15)18(19)8-10-22(20,23)2/h4,6,13-14,18-20,24H,3,5,7-12H2,1-2H3/t14?,18-,19-,20+,22+,23+/m1/s1
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n/an/a 16n/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))
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))
BDBM50267362
PNG
((2'S,8R,9S,13S,14S)-3-hydroxy-13-methyl-4',5',6,7,...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@]21CCCC(=O)O1
Show InChI InChI=1S/C22H28O3/c1-21-11-8-17-16-7-5-15(23)13-14(16)4-6-18(17)19(21)9-12-22(21)10-2-3-20(24)25-22/h5,7,13,17-19,23H,2-4,6,8-12H2,1H3/t17-,18-,19+,21+,22+/m1/s1
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n/an/a 20n/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))
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)
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)