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Compile Data Set for Download or QSAR

Found 110 hits with Last Name = 'luu-the' and Initial = 'v'   
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
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 -48.5n/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 (crystal)
Estradiol 17-beta-dehydrogenase 2


(Homo sapiens (Human))
BDBM50366340
PNG
(CHEMBL514046)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@]21CCC(=O)O1
Show InChI InChI=1S/C21H26O3/c1-20-9-6-16-15-5-3-14(22)12-13(15)2-4-17(16)18(20)7-10-21(20)11-8-19(23)24-21/h3,5,12,16-18,22H,2,4,6-11H2,1H3/t16-,17-,18+,20+,21-/m1/s1
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250n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory constant against human placenta 17-beta-hydroxysteroid dehydrogenase type 2 (17-beta-HSD type 2)


Bioorg Med Chem Lett 4: 2045-2048 (1994)


Article DOI: 10.1016/S0960-894X(01)80560-6
BindingDB Entry DOI: 10.7270/Q2PK0GN0
More data for this
Ligand-Target Pair
Steryl-sulfatase


(Homo sapiens (Human))
BDBM50369432
PNG
(CHEMBL1627465)
Show SMILES CC(C)(C)c1ccc(C[C@]2(O)CC[C@H]3[C@@H]4CCc5cc(OS(N)(=O)=O)ccc5[C@H]4CC[C@]23C)cc1
Show InChI InChI=1S/C29H39NO4S/c1-27(2,3)21-8-5-19(6-9-21)18-29(31)16-14-26-25-11-7-20-17-22(34-35(30,32)33)10-12-23(20)24(25)13-15-28(26,29)4/h5-6,8-10,12,17,24-26,31H,7,11,13-16,18H2,1-4H3,(H2,30,32,33)/t24-,25-,26+,28+,29-/m1/s1
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n/an/a 0.150n/an/an/an/an/an/a



Laval University

Curated by ChEMBL


Assay Description
Compound was tested for its ability to inhibit human embryonal kidney cell derived steroid sulfatase activity in transforming [3H]E1S (estrone sulfat...


J Med Chem 42: 2280-6 (1999)


Article DOI: 10.1021/jm980677l
BindingDB Entry DOI: 10.7270/Q2SN09M3
More data for this
Ligand-Target Pair
Steryl-sulfatase


(Homo sapiens (Human))
BDBM50369431
PNG
(CHEMBL1627878)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(OS(N)(=O)=O)ccc34)[C@@H]1CC[C@@]2(O)Cc1ccccc1
Show InChI InChI=1S/C25H31NO4S/c1-24-13-11-21-20-10-8-19(30-31(26,28)29)15-18(20)7-9-22(21)23(24)12-14-25(24,27)16-17-5-3-2-4-6-17/h2-6,8,10,15,21-23,27H,7,9,11-14,16H2,1H3,(H2,26,28,29)/t21-,22-,23+,24+,25-/m1/s1
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n/an/a 0.390n/an/an/an/an/an/a



Laval University

Curated by ChEMBL


Assay Description
Compound was tested for its ability to inhibit human embryonal kidney cell derived steroid sulfatase activity in transforming [3H]E1S (estrone sulfat...


J Med Chem 42: 2280-6 (1999)


Article DOI: 10.1021/jm980677l
BindingDB Entry DOI: 10.7270/Q2SN09M3
More data for this
Ligand-Target Pair
Steryl-sulfatase


(Homo sapiens (Human))
BDBM50369432
PNG
(CHEMBL1627465)
Show SMILES CC(C)(C)c1ccc(C[C@]2(O)CC[C@H]3[C@@H]4CCc5cc(OS(N)(=O)=O)ccc5[C@H]4CC[C@]23C)cc1
Show InChI InChI=1S/C29H39NO4S/c1-27(2,3)21-8-5-19(6-9-21)18-29(31)16-14-26-25-11-7-20-17-22(34-35(30,32)33)10-12-23(20)24(25)13-15-28(26,29)4/h5-6,8-10,12,17,24-26,31H,7,11,13-16,18H2,1-4H3,(H2,30,32,33)/t24-,25-,26+,28+,29-/m1/s1
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n/an/a 1.40n/an/an/an/an/an/a



Laval University

Curated by ChEMBL


Assay Description
Compound was tested for its ability to inhibit the transformation of [C14]-DHEAS to DHEA by steroid sulfatase derived from human embryonal kidney cel...


J Med Chem 42: 2280-6 (1999)


Article DOI: 10.1021/jm980677l
BindingDB Entry DOI: 10.7270/Q2SN09M3
More data for this
Ligand-Target Pair
Steryl-sulfatase


(Homo sapiens (Human))
BDBM50369740
PNG
(CHEMBL1627637)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)cc(c34)S(N)(=O)=O)[C@@H]1CCC2=O
Show InChI InChI=1S/C18H23NO4S/c1-18-7-6-13-12(14(18)4-5-16(18)21)3-2-10-8-11(20)9-15(17(10)13)24(19,22)23/h8-9,12-14,20H,2-7H2,1H3,(H2,19,22,23)/t12-,13+,14+,18+/m1/s1
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n/an/a 1.60n/an/an/an/an/an/a



Laval University

Curated by ChEMBL


Assay Description
Inhibition of steroid sulfatase activity by the compound was determined in human embryonic kidney (HEK)-293 cells transfected with a sulfatase expres...


J Med Chem 43: 4465-78 (2000)


Article DOI: 10.1021/jm0001166
BindingDB Entry DOI: 10.7270/Q2MC90QT
More data for this
Ligand-Target Pair
Steryl-sulfatase


(Homo sapiens (Human))
BDBM50134329
PNG
(CHEMBL122708 | Sulfamic acid (11R,12S,15S,16S)-13-...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(OS(N)(=O)=O)ccc34)[C@@H]1CCC2=O
Show InChI InChI=1S/C18H23NO4S/c1-18-9-8-14-13-5-3-12(23-24(19,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16H,2,4,6-9H2,1H3,(H2,19,21,22)/t14-,15-,16+,18+/m1/s1
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n/an/a 2.10n/an/an/an/an/an/a



Laval University

Curated by ChEMBL


Assay Description
Compound was tested for its ability to inhibit human embryonal kidney cell derived steroid sulfatase activity in transforming [3H]E1S (estrone sulfat...


J Med Chem 42: 2280-6 (1999)


Article DOI: 10.1021/jm980677l
BindingDB Entry DOI: 10.7270/Q2SN09M3
More data for this
Ligand-Target Pair
Steryl-sulfatase


(Homo sapiens (Human))
BDBM50369740
PNG
(CHEMBL1627637)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)cc(c34)S(N)(=O)=O)[C@@H]1CCC2=O
Show InChI InChI=1S/C18H23NO4S/c1-18-7-6-13-12(14(18)4-5-16(18)21)3-2-10-8-11(20)9-15(17(10)13)24(19,22)23/h8-9,12-14,20H,2-7H2,1H3,(H2,19,22,23)/t12-,13+,14+,18+/m1/s1
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n/an/a 2.40n/an/an/an/an/an/a



Laval University

Curated by ChEMBL


Assay Description
Inhibition of steroid sulfatase activity by the compound was determined in human embryonic kidney (HEK)-293 cells transfected with a sulfatase expres...


J Med Chem 43: 4465-78 (2000)


Article DOI: 10.1021/jm0001166
BindingDB Entry DOI: 10.7270/Q2MC90QT
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))
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 (crystal)
Steryl-sulfatase


(Homo sapiens (Human))
BDBM50369431
PNG
(CHEMBL1627878)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(OS(N)(=O)=O)ccc34)[C@@H]1CC[C@@]2(O)Cc1ccccc1
Show InChI InChI=1S/C25H31NO4S/c1-24-13-11-21-20-10-8-19(30-31(26,28)29)15-18(20)7-9-22(21)23(24)12-14-25(24,27)16-17-5-3-2-4-6-17/h2-6,8,10,15,21-23,27H,7,9,11-14,16H2,1H3,(H2,26,28,29)/t21-,22-,23+,24+,25-/m1/s1
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n/an/a 4.10n/an/an/an/an/an/a



Laval University

Curated by ChEMBL


Assay Description
Compound was tested for its ability to inhibit the transformation of [C14]-DHEAS to DHEA by steroid sulfatase derived from human embryonal kidney cel...


J Med Chem 42: 2280-6 (1999)


Article DOI: 10.1021/jm980677l
BindingDB Entry DOI: 10.7270/Q2SN09M3
More data for this
Ligand-Target Pair
Steryl-sulfatase


(Homo sapiens (Human))
BDBM50134329
PNG
(CHEMBL122708 | Sulfamic acid (11R,12S,15S,16S)-13-...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(OS(N)(=O)=O)ccc34)[C@@H]1CCC2=O
Show InChI InChI=1S/C18H23NO4S/c1-18-9-8-14-13-5-3-12(23-24(19,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16H,2,4,6-9H2,1H3,(H2,19,21,22)/t14-,15-,16+,18+/m1/s1
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n/an/a 5.60n/an/an/an/an/an/a



Laval University

Curated by ChEMBL


Assay Description
Compound was tested for its ability to inhibit the transformation of [C14]-DHEAS to DHEA by steroid sulfatase derived from human embryonal kidney cel...


J Med Chem 42: 2280-6 (1999)


Article DOI: 10.1021/jm980677l
BindingDB Entry DOI: 10.7270/Q2SN09M3
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)
Steryl-sulfatase


(Homo sapiens (Human))
BDBM50366532
PNG
(CHEMBL518966)
Show SMILES CC(C)(C)c1ccc(C[C@]2(O)CC[C@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@]23C)cc1
Show InChI InChI=1S/C29H38O2/c1-27(2,3)21-8-5-19(6-9-21)18-29(31)16-14-26-25-11-7-20-17-22(30)10-12-23(20)24(25)13-15-28(26,29)4/h5-6,8-10,12,17,24-26,30-31H,7,11,13-16,18H2,1-4H3/t24-,25-,26+,28+,29-/m1/s1
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n/an/a 8.30n/an/an/an/an/an/a



Laval University

Curated by ChEMBL


Assay Description
Compound was tested for its ability to inhibit human embryonal kidney cell derived steroid sulfatase activity in transforming [3H]E1S (estrone sulfat...


J Med Chem 42: 2280-6 (1999)


Article DOI: 10.1021/jm980677l
BindingDB Entry DOI: 10.7270/Q2SN09M3
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)
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)
Steryl-sulfatase


(Homo sapiens (Human))
BDBM50366532
PNG
(CHEMBL518966)
Show SMILES CC(C)(C)c1ccc(C[C@]2(O)CC[C@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@]23C)cc1
Show InChI InChI=1S/C29H38O2/c1-27(2,3)21-8-5-19(6-9-21)18-29(31)16-14-26-25-11-7-20-17-22(30)10-12-23(20)24(25)13-15-28(26,29)4/h5-6,8-10,12,17,24-26,30-31H,7,11,13-16,18H2,1-4H3/t24-,25-,26+,28+,29-/m1/s1
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n/an/a 12n/an/an/an/an/an/a



Laval University

Curated by ChEMBL


Assay Description
Steroid sulfatase activity was determined in human embryonic kidney (HEK)-293 cells transfected with a sulfatase expression vector (pCMV-sulfa) using...


J Med Chem 43: 4465-78 (2000)


Article DOI: 10.1021/jm0001166
BindingDB Entry DOI: 10.7270/Q2MC90QT
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)
Steryl-sulfatase


(Homo sapiens (Human))
BDBM50366532
PNG
(CHEMBL518966)
Show SMILES CC(C)(C)c1ccc(C[C@]2(O)CC[C@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@]23C)cc1
Show InChI InChI=1S/C29H38O2/c1-27(2,3)21-8-5-19(6-9-21)18-29(31)16-14-26-25-11-7-20-17-22(30)10-12-23(20)24(25)13-15-28(26,29)4/h5-6,8-10,12,17,24-26,30-31H,7,11,13-16,18H2,1-4H3/t24-,25-,26+,28+,29-/m1/s1
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n/an/a 13n/an/an/an/an/an/a



Laval University

Curated by ChEMBL


Assay Description
Steroid sulfatase activity was determined in human embryonic kidney (HEK)-293 cells transfected with a sulfatase expression vector (pCMV-sulfa) using...


J Med Chem 43: 4465-78 (2000)


Article DOI: 10.1021/jm0001166
BindingDB Entry DOI: 10.7270/Q2MC90QT
More data for this
Ligand-Target Pair
Steryl-sulfatase


(Homo sapiens (Human))
BDBM50366532
PNG
(CHEMBL518966)
Show SMILES CC(C)(C)c1ccc(C[C@]2(O)CC[C@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@]23C)cc1
Show InChI InChI=1S/C29H38O2/c1-27(2,3)21-8-5-19(6-9-21)18-29(31)16-14-26-25-11-7-20-17-22(30)10-12-23(20)24(25)13-15-28(26,29)4/h5-6,8-10,12,17,24-26,30-31H,7,11,13-16,18H2,1-4H3/t24-,25-,26+,28+,29-/m1/s1
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n/an/a 14n/an/an/an/an/an/a



Laval University

Curated by ChEMBL


Assay Description
Compound was tested for its ability to inhibit the transformation of [C14]-DHEAS to DHEA by steroid sulfatase derived from human embryonal kidney cel...


J Med Chem 42: 2280-6 (1999)


Article DOI: 10.1021/jm980677l
BindingDB Entry DOI: 10.7270/Q2SN09M3
More data for this
Ligand-Target Pair
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))
BDBM50267382
PNG
((2'R,8R,9S,13S,14S)-3-hydroxy-4',13-dimethyl-4',5'...)
Show SMILES CC1CC(=O)O[C@]2(CC[C@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@]23C)C1
Show InChI InChI=1S/C23H30O3/c1-14-11-21(25)26-23(13-14)10-8-20-19-5-3-15-12-16(24)4-6-17(15)18(19)7-9-22(20,23)2/h4,6,12,14,18-20,24H,3,5,7-11,13H2,1-2H3/t14?,18-,19-,20+,22+,23-/m1/s1
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n/an/a 19n/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
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)
Steryl-sulfatase


(Homo sapiens (Human))
BDBM50369744
PNG
(CHEMBL1627617)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@]2(O)Cc1ccc(OCc2ccccc2)cc1
Show InChI InChI=1S/C32H36O3/c1-31-17-15-28-27-14-10-25(33)19-24(27)9-13-29(28)30(31)16-18-32(31,34)20-22-7-11-26(12-8-22)35-21-23-5-3-2-4-6-23/h2-8,10-12,14,19,28-30,33-34H,9,13,15-18,20-21H2,1H3/t28-,29-,30+,31+,32-/m1/s1
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n/an/a 22n/an/an/an/an/an/a



Laval University

Curated by ChEMBL


Assay Description
Inhibition of steroid sulfatase activity of JEG-3 cells


J Med Chem 43: 4465-78 (2000)


Article DOI: 10.1021/jm0001166
BindingDB Entry DOI: 10.7270/Q2MC90QT
More data for this
Ligand-Target Pair
Steryl-sulfatase


(Homo sapiens (Human))
BDBM50363594
PNG
(CHEMBL1627429)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@]2(O)Cc1cccc(Br)c1
Show InChI InChI=1S/C25H29BrO2/c1-24-11-9-21-20-8-6-19(27)14-17(20)5-7-22(21)23(24)10-12-25(24,28)15-16-3-2-4-18(26)13-16/h2-4,6,8,13-14,21-23,27-28H,5,7,9-12,15H2,1H3/t21-,22-,23+,24+,25-/m1/s1
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n/an/a 24n/an/an/an/an/an/a



Laval University

Curated by ChEMBL


Assay Description
Inhibition of steroid sulfatase activity of JEG-3 cells


J Med Chem 43: 4465-78 (2000)


Article DOI: 10.1021/jm0001166
BindingDB Entry DOI: 10.7270/Q2MC90QT
More data for this
Ligand-Target Pair
Steryl-sulfatase


(Homo sapiens (Human))
BDBM50369736
PNG
(CHEMBL1627626)
Show SMILES CCCCc1ccc(C[C@]2(O)CC[C@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@]23C)cc1
Show InChI InChI=1S/C29H38O2/c1-3-4-5-20-6-8-21(9-7-20)19-29(31)17-15-27-26-12-10-22-18-23(30)11-13-24(22)25(26)14-16-28(27,29)2/h6-9,11,13,18,25-27,30-31H,3-5,10,12,14-17,19H2,1-2H3/t25-,26-,27+,28+,29-/m1/s1
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n/an/a 25n/an/an/an/an/an/a



Laval University

Curated by ChEMBL


Assay Description
Inhibition of steroid sulfatase activity of JEG-3 cells


J Med Chem 43: 4465-78 (2000)


Article DOI: 10.1021/jm0001166
BindingDB Entry DOI: 10.7270/Q2MC90QT
More data for this
Ligand-Target Pair
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)
Steryl-sulfatase


(Homo sapiens (Human))
BDBM50366532
PNG
(CHEMBL518966)
Show SMILES CC(C)(C)c1ccc(C[C@]2(O)CC[C@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@]23C)cc1
Show InChI InChI=1S/C29H38O2/c1-27(2,3)21-8-5-19(6-9-21)18-29(31)16-14-26-25-11-7-20-17-22(30)10-12-23(20)24(25)13-15-28(26,29)4/h5-6,8-10,12,17,24-26,30-31H,7,11,13-16,18H2,1-4H3/t24-,25-,26+,28+,29-/m1/s1
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n/an/a 28n/an/an/an/an/an/a



Laval University

Curated by ChEMBL


Assay Description
Inhibition of steroid sulfatase activity of JEG-3 cells


J Med Chem 43: 4465-78 (2000)


Article DOI: 10.1021/jm0001166
BindingDB Entry DOI: 10.7270/Q2MC90QT
More data for this
Ligand-Target Pair
17-beta-hydroxysteroid dehydrogenase type 3


(Homo sapiens (Human))
BDBM50108810
PNG
(CHEMBL347019 | N-Adamantan-2-ylmethyl-N-(3-hydroxy...)
Show SMILES CCCC(=O)N(CC1C2CC3CC(C2)CC1C3)C[C@@]1(O)CC[C@@]2(C)C(CCC3C4CCC(=O)[C@@]4(C)CCC23)C1
Show InChI InChI=1S/C35H55NO3/c1-4-5-32(38)36(20-28-24-15-22-14-23(17-24)18-25(28)16-22)21-35(39)13-12-33(2)26(19-35)6-7-27-29-8-9-31(37)34(29,3)11-10-30(27)33/h22-30,39H,4-21H2,1-3H3/t22?,23?,24?,25?,26?,27?,28?,29?,30?,33-,34-,35+/m0/s1
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n/an/a 35n/an/an/an/an/an/a



Centre Hospitalier Universitaire de Qu£bec and Universit£ Laval

Curated by ChEMBL


Assay Description
Concentration to inhibit 50% activity of the Type-3 17-beta- hydroxysteroid dehydrogenase


J Med Chem 45: 640-53 (2002)


Article DOI: 10.1021/jm010286y
BindingDB Entry DOI: 10.7270/Q2K93881
More data for this
Ligand-Target Pair
17-beta-Hydroxysteroid Dehydrogenase 5 (17-beta-HSD5, AKR1C3)


(Homo sapiens (Human))
BDBM50267363
PNG
((2'S,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@@]21CCCCC(=O)O1
Show InChI InChI=1S/C23H30O3/c1-22-12-9-18-17-8-6-16(24)14-15(17)5-7-19(18)20(22)10-13-23(22)11-3-2-4-21(25)26-23/h6,8,14,18-20,24H,2-5,7,9-13H2,1H3/t18-,19-,20+,22+,23+/m1/s1
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n/an/a 42n/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
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 type 3


(Homo sapiens (Human))
BDBM50093902
PNG
((3R,10S,13S)-3-Benzyl-3-hydroxy-10,13-dimethyl-hex...)
Show SMILES C[C@]12CCC3C(CCC4C[C@@](O)(Cc5ccccc5)CC[C@]34C)C1CCC2=O
Show InChI InChI=1S/C26H36O2/c1-24-14-15-26(28,16-18-6-4-3-5-7-18)17-19(24)8-9-20-21-10-11-23(27)25(21,2)13-12-22(20)24/h3-7,19-22,28H,8-17H2,1-2H3/t19?,20?,21?,22?,24-,25-,26-/m0/s1
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n/an/a 57n/an/an/an/an/an/a



Centre Hospitalier Universitaire de Qu£bec and Universit£ Laval

Curated by ChEMBL


Assay Description
The ability to inhibit the Type-3 17-beta- hydroxysteroid dehydrogenase activity in transfected human embryonic kidney (HEK)-293 cells experiment 1


J Med Chem 45: 640-53 (2002)


Article DOI: 10.1021/jm010286y
BindingDB Entry DOI: 10.7270/Q2K93881
More data for this
Ligand-Target Pair
17-beta-hydroxysteroid dehydrogenase type 3


(Homo sapiens (Human))
BDBM50093902
PNG
((3R,10S,13S)-3-Benzyl-3-hydroxy-10,13-dimethyl-hex...)
Show SMILES C[C@]12CCC3C(CCC4C[C@@](O)(Cc5ccccc5)CC[C@]34C)C1CCC2=O
Show InChI InChI=1S/C26H36O2/c1-24-14-15-26(28,16-18-6-4-3-5-7-18)17-19(24)8-9-20-21-10-11-23(27)25(21,2)13-12-22(20)24/h3-7,19-22,28H,8-17H2,1-2H3/t19?,20?,21?,22?,24-,25-,26-/m0/s1
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n/an/a 57n/an/an/an/an/an/a



CHUQ-Pavillon CHUL and Universit£ Laval

Curated by ChEMBL


Assay Description
Inhibition of type-3 17 beta-hydroxysteroid dehydrogenase expressed in HEK293 cells at 37 degree C pH7.4


J Med Chem 48: 5257-68 (2005)


Article DOI: 10.1021/jm058179h
BindingDB Entry DOI: 10.7270/Q21C1XNS
More data for this
Ligand-Target Pair
17-beta-hydroxysteroid dehydrogenase type 3


(Homo sapiens (Human))
BDBM50108814
PNG
(CHEMBL158995 | Cyclopropanecarboxylic acid (3-hydr...)
Show SMILES CCCCCCCCN(C[C@@]1(O)CC[C@@]2(C)C(CCC3C4CCC(=O)[C@@]4(C)CCC23)C1)C(=O)C1CC1
Show InChI InChI=1S/C32H53NO3/c1-4-5-6-7-8-9-20-33(29(35)23-10-11-23)22-32(36)19-18-30(2)24(21-32)12-13-25-26-14-15-28(34)31(26,3)17-16-27(25)30/h23-27,36H,4-22H2,1-3H3/t24?,25?,26?,27?,30-,31-,32+/m0/s1
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n/an/a 57n/an/an/an/an/an/a



Centre Hospitalier Universitaire de Qu£bec and Universit£ Laval

Curated by ChEMBL


Assay Description
The ability to inhibit the Type-3 17-beta- hydroxysteroid dehydrogenase activity in transfected human embryonic kidney (HEK)-293 cells experiment 2


J Med Chem 45: 640-53 (2002)


Article DOI: 10.1021/jm010286y
BindingDB Entry DOI: 10.7270/Q2K93881
More data for this
Ligand-Target Pair
17-beta-hydroxysteroid dehydrogenase type 3


(Homo sapiens (Human))
BDBM50451145
PNG
(CHEMBL3137852)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCC4C[C@@](O)(Cc5ccccc5)CC[C@]34C)[C@@H]1CCC2=O
Show InChI InChI=1S/C26H36O2/c1-24-14-15-26(28,16-18-6-4-3-5-7-18)17-19(24)8-9-20-21-10-11-23(27)25(21,2)13-12-22(20)24/h3-7,19-22,28H,8-17H2,1-2H3/t19?,20-,21-,22-,24-,25-,26-/m0/s1
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n/an/a 57n/an/an/an/an/an/a



Laval University

Curated by ChEMBL


Assay Description
Inhibitory concentration against type-3 17-beta-HSD expressed in HEK293 cells


Bioorg Med Chem Lett 10: 2533-6 (2001)


Article DOI: 10.1016/s0960-894x(00)00517-5
BindingDB Entry DOI: 10.7270/Q2GH9JGF
More data for this
Ligand-Target Pair
17-beta-hydroxysteroid dehydrogenase type 3


(Homo sapiens (Human))
BDBM50108810
PNG
(CHEMBL347019 | N-Adamantan-2-ylmethyl-N-(3-hydroxy...)
Show SMILES CCCC(=O)N(CC1C2CC3CC(C2)CC1C3)C[C@@]1(O)CC[C@@]2(C)C(CCC3C4CCC(=O)[C@@]4(C)CCC23)C1
Show InChI InChI=1S/C35H55NO3/c1-4-5-32(38)36(20-28-24-15-22-14-23(17-24)18-25(28)16-22)21-35(39)13-12-33(2)26(19-35)6-7-27-29-8-9-31(37)34(29,3)11-10-30(27)33/h22-30,39H,4-21H2,1-3H3/t22?,23?,24?,25?,26?,27?,28?,29?,30?,33-,34-,35+/m0/s1
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n/an/a 57n/an/an/an/an/an/a



Centre Hospitalier Universitaire de Qu£bec and Universit£ Laval

Curated by ChEMBL


Assay Description
Concentration to inhibit 50% activity of the Type-3 17-beta- hydroxysteroid dehydrogenase


J Med Chem 45: 640-53 (2002)


Article DOI: 10.1021/jm010286y
BindingDB Entry DOI: 10.7270/Q2K93881
More data for this
Ligand-Target Pair
17-beta-hydroxysteroid dehydrogenase type 3


(Homo sapiens (Human))
BDBM50093903
PNG
((3R,10S,13S)-3-(2-Cyclohexyl-ethyl)-3-hydroxy-10,1...)
Show SMILES C[C@]12CCC3C(CCC4C[C@@](O)(CCC5CCCCC5)CC[C@]34C)C1CCC2=O
Show InChI InChI=1S/C27H44O2/c1-25-16-17-27(29,15-12-19-6-4-3-5-7-19)18-20(25)8-9-21-22-10-11-24(28)26(22,2)14-13-23(21)25/h19-23,29H,3-18H2,1-2H3/t20?,21?,22?,23?,25-,26-,27+/m0/s1
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n/an/a 60n/an/an/an/an/an/a



CHUQ-Pavillon CHUL and Universit£ Laval

Curated by ChEMBL


Assay Description
Inhibition of type-3 17 beta-hydroxysteroid dehydrogenase expressed in HEK293 cells at 37 degree C pH7.4


J Med Chem 48: 5257-68 (2005)


Article DOI: 10.1021/jm058179h
BindingDB Entry DOI: 10.7270/Q21C1XNS
More data for this
Ligand-Target Pair
17-beta-hydroxysteroid dehydrogenase type 3


(Homo sapiens (Human))
BDBM50451151
PNG
(CHEMBL3138113)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCC4C[C@@](O)(CCC5CCCCC5)CC[C@]34C)[C@@H]1CCC2=O
Show InChI InChI=1S/C27H44O2/c1-25-16-17-27(29,15-12-19-6-4-3-5-7-19)18-20(25)8-9-21-22-10-11-24(28)26(22,2)14-13-23(21)25/h19-23,29H,3-18H2,1-2H3/t20?,21-,22-,23-,25-,26-,27+/m0/s1
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n/an/a 60n/an/an/an/an/an/a



Laval University

Curated by ChEMBL


Assay Description
Inhibitory concentration against type-3 17-beta-HSD expressed in HEK293 cells


Bioorg Med Chem Lett 10: 2533-6 (2001)


Article DOI: 10.1016/s0960-894x(00)00517-5
BindingDB Entry DOI: 10.7270/Q2GH9JGF
More data for this
Ligand-Target Pair
Steryl-sulfatase


(Homo sapiens (Human))
BDBM50369739
PNG
(CHEMBL270250)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1C[C@H](Cc1ccccc1)[C@@H]2O
Show InChI InChI=1S/C25H30O2/c1-25-12-11-21-20-10-8-19(26)14-17(20)7-9-22(21)23(25)15-18(24(25)27)13-16-5-3-2-4-6-16/h2-6,8,10,14,18,21-24,26-27H,7,9,11-13,15H2,1H3/t18-,21+,22+,23-,24-,25-/m0/s1
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n/an/a 62n/an/an/an/an/an/a



Laval University

Curated by ChEMBL


Assay Description
Inhibition of steroid sulfatase activity of JEG-3 cells by the compound at 20 uM, activity was determined by considering total labeled estrone ([3H]E...


J Med Chem 43: 4465-78 (2000)


Article DOI: 10.1021/jm0001166
BindingDB Entry DOI: 10.7270/Q2MC90QT
More data for this
Ligand-Target Pair
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 type 3


(Homo sapiens (Human))
BDBM50451144
PNG
(CHEMBL3137851)
Show SMILES CCC[C@@]1(O)CC[C@@]2(C)C(CC[C@H]3[C@@H]4CCC(=O)[C@@]4(C)CC[C@H]23)C1
Show InChI InChI=1S/C22H36O2/c1-4-10-22(24)13-12-20(2)15(14-22)5-6-16-17-7-8-19(23)21(17,3)11-9-18(16)20/h15-18,24H,4-14H2,1-3H3/t15?,16-,17-,18-,20-,21-,22+/m0/s1
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n/an/a 67n/an/an/an/an/an/a



Laval University

Curated by ChEMBL


Assay Description
Inhibitory concentration against type-3 17-beta-HSD expressed in HEK293 cells


Bioorg Med Chem Lett 10: 2533-6 (2001)


Article DOI: 10.1016/s0960-894x(00)00517-5
BindingDB Entry DOI: 10.7270/Q2GH9JGF
More data for this
Ligand-Target Pair
17-beta-hydroxysteroid dehydrogenase type 3


(Homo sapiens (Human))
BDBM50093910
PNG
((3R,10S,13S)-3-Hydroxy-10,13-dimethyl-3-propyl-hex...)
Show SMILES CCC[C@@]1(O)CC[C@@]2(C)C(CCC3C4CCC(=O)[C@@]4(C)CCC23)C1
Show InChI InChI=1S/C22H36O2/c1-4-10-22(24)13-12-20(2)15(14-22)5-6-16-17-7-8-19(23)21(17,3)11-9-18(16)20/h15-18,24H,4-14H2,1-3H3/t15?,16?,17?,18?,20-,21-,22+/m0/s1
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n/an/a 67n/an/an/an/an/an/a



CHUQ-Pavillon CHUL and Universit£ Laval

Curated by ChEMBL


Assay Description
Inhibition of type-3 17 beta-hydroxysteroid dehydrogenase expressed in HEK293 cells at 37 degree C pH7.4


J Med Chem 48: 5257-68 (2005)


Article DOI: 10.1021/jm058179h
BindingDB Entry DOI: 10.7270/Q21C1XNS
More data for this
Ligand-Target Pair
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 type 3


(Homo sapiens (Human))
BDBM50093906
PNG
((3R,10S,13S)-3-sec-Butyl-3-hydroxy-10,13-dimethyl-...)
Show SMILES CCC(C)[C@@]1(O)CC[C@@]2(C)C(CCC3C4CCC(=O)[C@@]4(C)CCC23)C1
Show InChI InChI=1S/C23H38O2/c1-5-15(2)23(25)13-12-21(3)16(14-23)6-7-17-18-8-9-20(24)22(18,4)11-10-19(17)21/h15-19,25H,5-14H2,1-4H3/t15?,16?,17?,18?,19?,21-,22-,23+/m0/s1
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n/an/a 73n/an/an/an/an/an/a



CHUQ-Pavillon CHUL and Universit£ Laval

Curated by ChEMBL


Assay Description
Inhibition of type-3 17 beta-hydroxysteroid dehydrogenase expressed in HEK293 cells at 37 degree C pH7.4


J Med Chem 48: 5257-68 (2005)


Article DOI: 10.1021/jm058179h
BindingDB Entry DOI: 10.7270/Q21C1XNS
More data for this
Ligand-Target Pair
17-beta-hydroxysteroid dehydrogenase type 3


(Homo sapiens (Human))
BDBM50171455
PNG
((3R,10S,13S)-3-Methoxy-10,13-dimethyl-3-phenethyl-...)
Show SMILES CO[C@]1(CCc2ccccc2)CC[C@@]2(C)C(CCC3C4CCC(=O)[C@@]4(C)CCC23)C1
Show InChI InChI=1S/C28H40O2/c1-26-17-18-28(30-3,16-13-20-7-5-4-6-8-20)19-21(26)9-10-22-23-11-12-25(29)27(23,2)15-14-24(22)26/h4-8,21-24H,9-19H2,1-3H3/t21?,22?,23?,24?,26-,27-,28+/m0/s1
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n/an/a 73n/an/an/an/an/an/a



CHUQ-Pavillon CHUL and Universit£ Laval

Curated by ChEMBL


Assay Description
Inhibition of type-3 17 beta-hydroxysteroid dehydrogenase expressed in HEK293 cells at 37 degree C pH7.4


J Med Chem 48: 5257-68 (2005)


Article DOI: 10.1021/jm058179h
BindingDB Entry DOI: 10.7270/Q21C1XNS
More data for this
Ligand-Target Pair
17-beta-hydroxysteroid dehydrogenase type 3


(Homo sapiens (Human))
BDBM50451150
PNG
(CHEMBL3138219)
Show SMILES CCC(C)[C@@]1(O)CC[C@@]2(C)C(CC[C@H]3[C@@H]4CCC(=O)[C@@]4(C)CC[C@H]23)C1
Show InChI InChI=1S/C23H38O2/c1-5-15(2)23(25)13-12-21(3)16(14-23)6-7-17-18-8-9-20(24)22(18,4)11-10-19(17)21/h15-19,25H,5-14H2,1-4H3/t15?,16?,17-,18-,19-,21-,22-,23+/m0/s1
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n/an/a 73n/an/an/an/an/an/a



Laval University

Curated by ChEMBL


Assay Description
Inhibitory concentration against type-3 17-beta-HSD expressed in HEK293 cells


Bioorg Med Chem Lett 10: 2533-6 (2001)


Article DOI: 10.1016/s0960-894x(00)00517-5
BindingDB Entry DOI: 10.7270/Q2GH9JGF
More data for this
Ligand-Target Pair
17-beta-hydroxysteroid dehydrogenase type 3


(Homo sapiens (Human))
BDBM50108813
PNG
(2-[9a,11a-dimethyl-1,2'-dioxospiro[perhydrocyclope...)
Show SMILES C[C@]12CCC3C(CCC4C[C@@]5(CN(CC(CN6CCOCC6)OC(=O)CCC6CCCC6)C(=O)O5)CC[C@]34C)C1CCC2=O
Show InChI InChI=1S/C36H56N2O6/c1-34-15-16-36(21-26(34)8-9-28-29-10-11-31(39)35(29,2)14-13-30(28)34)24-38(33(41)44-36)23-27(22-37-17-19-42-20-18-37)43-32(40)12-7-25-5-3-4-6-25/h25-30H,3-24H2,1-2H3/t26?,27?,28?,29?,30?,34-,35-,36+/m0/s1
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n/an/a 74n/an/an/an/an/an/a



Centre Hospitalier Universitaire de Qu£bec and Universit£ Laval

Curated by ChEMBL


Assay Description
Concentration to inhibit 50% activity of the Type-3 17-beta- hydroxysteroid dehydrogenase


J Med Chem 45: 640-53 (2002)


Article DOI: 10.1021/jm010286y
BindingDB Entry DOI: 10.7270/Q2K93881
More data for this
Ligand-Target Pair
17-beta-hydroxysteroid dehydrogenase type 3


(Homo sapiens (Human))
BDBM50108811
PNG
(3-[(Adamantan-2-ylmethyl-butyl-amino)-methyl]-3-hy...)
Show SMILES CCCCN(CC1C2CC3CC(C2)CC1C3)C[C@@]1(O)CC[C@@]2(C)C(CCC3C4CCC(=O)[C@@]4(C)CCC23)C1
Show InChI InChI=1S/C35H57NO2/c1-4-5-14-36(21-29-25-16-23-15-24(18-25)19-26(29)17-23)22-35(38)13-12-33(2)27(20-35)6-7-28-30-8-9-32(37)34(30,3)11-10-31(28)33/h23-31,38H,4-22H2,1-3H3/t23?,24?,25?,26?,27?,28?,29?,30?,31?,33-,34-,35+/m0/s1
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n/an/a 80n/an/an/an/an/an/a



Centre Hospitalier Universitaire de Qu£bec and Universit£ Laval

Curated by ChEMBL


Assay Description
Concentration to inhibit 50% activity of the Type-3 17-beta- hydroxysteroid dehydrogenase


J Med Chem 45: 640-53 (2002)


Article DOI: 10.1021/jm010286y
BindingDB Entry DOI: 10.7270/Q2K93881
More data for this
Ligand-Target Pair
Steryl-sulfatase


(Homo sapiens (Human))
BDBM50366522
PNG
(CHEMBL1628091)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@]2(O)Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C25H28Cl2O2/c1-24-10-8-19-18-6-4-17(28)13-16(18)3-5-20(19)21(24)9-11-25(24,29)14-15-2-7-22(26)23(27)12-15/h2,4,6-7,12-13,19-21,28-29H,3,5,8-11,14H2,1H3/t19-,20-,21+,24+,25-/m1/s1
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n/an/a 80n/an/an/an/an/an/a



Laval University

Curated by ChEMBL


Assay Description
Inhibition of steroid sulfatase activity of JEG-3 cells


J Med Chem 43: 4465-78 (2000)


Article DOI: 10.1021/jm0001166
BindingDB Entry DOI: 10.7270/Q2MC90QT
More data for this
Ligand-Target Pair
17-beta-hydroxysteroid dehydrogenase type 3


(Homo sapiens (Human))
BDBM50093904
PNG
((3R,10S,13S)-3-Hydroxy-10,13-dimethyl-3-phenyl-hex...)
Show SMILES C[C@]12CCC3C(CCC4C[C@](O)(CC[C@]34C)c3ccccc3)C1CCC2=O
Show InChI InChI=1S/C25H34O2/c1-23-14-15-25(27,17-6-4-3-5-7-17)16-18(23)8-9-19-20-10-11-22(26)24(20,2)13-12-21(19)23/h3-7,18-21,27H,8-16H2,1-2H3/t18?,19?,20?,21?,23-,24-,25+/m0/s1
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n/an/a 81n/an/an/an/an/an/a



CHUQ-Pavillon CHUL and Universit£ Laval

Curated by ChEMBL


Assay Description
Inhibition of type-3 17 beta-hydroxysteroid dehydrogenase expressed in HEK293 cells at 37 degree C pH7.4


J Med Chem 48: 5257-68 (2005)


Article DOI: 10.1021/jm058179h
BindingDB Entry DOI: 10.7270/Q21C1XNS
More data for this
Ligand-Target Pair
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