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Compile Data Set for Download or QSAR

Found 81 hits with Last Name = 'boivin' and Initial = 'rp'   
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 type 1


(Homo sapiens (Human))		BDBM17290
PNG
(E2-adenosine hybrid compound, 8 | EM-1745 | EM1745...)
Show SMILES [H][C@@]12CC(CCCCCCCCC(=O)OCC3OC(C(O)C3O)n3cnc4c(N)ncnc34)[C@H](O)[C@@]1(C)CC[C@]1([H])c3ccc(O)cc3CC[C@@]21[H]
Show InChI InChI=1S/C37H51N5O7/c1-37-15-14-25-24-13-11-23(43)16-21(24)10-12-26(25)27(37)17-22(33(37)47)8-6-4-2-3-5-7-9-29(44)48-18-28-31(45)32(46)36(49-28)42-20-41-30-34(38)39-19-40-35(30)42/h11,13,16,19-20,22,25-28,31-33,36,43,45-47H,2-10,12,14-15,17-18H2,1H3,(H2,38,39,40)/t22?,25-,26-,27+,28?,31?,32?,33+,36?,37+/m1/s1
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 3 -50.6n/an/an/an/an/a7.537



CHUL



Assay Description
For steady-state kinetic study of hybrid inhibitors, a Fluorolog 3 instrument was used to monitor the fluorescent signal of NADPH formed during estra...

FASEB J 16: 1829-31 (2002)


Article DOI: 10.1096/fj.02-0026fje
BindingDB Entry DOI: 10.7270/Q23T9FGW
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
17-beta-hydroxysteroid dehydrogenase type 1


(Homo sapiens (Human))		BDBM17293
PNG
(Compound 10 | MB-329-131A2 | [5-(6-amino-9H-purin-...)
Show SMILES CCCCCCCCC(=O)OCC1OC(C(O)C1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C19H29N5O5/c1-2-3-4-5-6-7-8-13(25)28-9-12-15(26)16(27)19(29-12)24-11-23-14-17(20)21-10-22-18(14)24/h10-12,15-16,19,26-27H,2-9H2,1H3,(H2,20,21,22)
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 2.50E+5 -21.4n/an/an/an/an/a7.537



CHUL



Assay Description
For steady-state kinetic study of hybrid inhibitors, a Fluorolog 3 instrument was used to monitor the fluorescent signal of NADPH formed during estra...

FASEB J 16: 1829-31 (2002)


Article DOI: 10.1096/fj.02-0026fje
BindingDB Entry DOI: 10.7270/Q23T9FGW
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 Medical Research Center

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 Medical Research Center

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 Medical Research Center

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 Medical Center (CHUL)

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)


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 Medical Research Center

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 Medical Center (CHUL)

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)


BindingDB Entry DOI: 10.7270/Q2MC90QT
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 4.10n/an/an/an/an/an/a



Laval University Medical Research Center

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 Medical Research Center

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))		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 Medical Research Center

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))		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 Medical Center (CHUL)

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)


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



Laval University Medical Center (CHUL)

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)


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 Medical Research Center

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))		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 Medical Center (CHUL)

Curated by ChEMBL


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

J Med Chem 43: 4465-78 (2000)


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
Estrone sulfatase activity against homogenized human JEG-3 cells was determined by measuring the [3H]E1 obtained from [3H]E1S

Bioorg Med Chem Lett 8: 1891-6 (1999)


BindingDB Entry DOI: 10.7270/Q2PV6KWD
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 Medical Center (CHUL)

Curated by ChEMBL


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

J Med Chem 43: 4465-78 (2000)


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 Medical Center (CHUL)

Curated by ChEMBL


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

J Med Chem 43: 4465-78 (2000)


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 28n/an/an/an/an/an/a



Laval University Medical Center (CHUL)

Curated by ChEMBL


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

J Med Chem 43: 4465-78 (2000)


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 28n/an/an/an/an/an/a



Laval University

Curated by ChEMBL


Assay Description
Estrone sulfatase activity against homogenized human JEG-3 cells was determined by measuring the [3H]E1 obtained from [3H]E1S

Bioorg Med Chem Lett 8: 1891-6 (1999)


BindingDB Entry DOI: 10.7270/Q2PV6KWD
More data for this
Ligand-Target Pair
17-beta-hydroxysteroid dehydrogenase type 1


(Homo sapiens (Human))		BDBM17290
PNG
(E2-adenosine hybrid compound, 8 | EM-1745 | EM1745...)
Show SMILES [H][C@@]12CC(CCCCCCCCC(=O)OCC3OC(C(O)C3O)n3cnc4c(N)ncnc34)[C@H](O)[C@@]1(C)CC[C@]1([H])c3ccc(O)cc3CC[C@@]21[H]
Show InChI InChI=1S/C37H51N5O7/c1-37-15-14-25-24-13-11-23(43)16-21(24)10-12-26(25)27(37)17-22(33(37)47)8-6-4-2-3-5-7-9-29(44)48-18-28-31(45)32(46)36(49-28)42-20-41-30-34(38)39-19-40-35(30)42/h11,13,16,19-20,22,25-28,31-33,36,43,45-47H,2-10,12,14-15,17-18H2,1H3,(H2,38,39,40)/t22?,25-,26-,27+,28?,31?,32?,33+,36?,37+/m1/s1
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n/an/a 52n/an/an/an/a7.437



CHUL



Assay Description
The enzymatic reaction was performed in the reaction buffer containing substrate, [14C]-estrone, and the test inhibitors. After the reaction, radiola...

FASEB J 16: 1829-31 (2002)


Article DOI: 10.1096/fj.02-0026fje
BindingDB Entry DOI: 10.7270/Q23T9FGW
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
17-beta-hydroxysteroid dehydrogenase type 1


(Homo sapiens (Human))		BDBM50179201
PNG
(((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihyd...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1C[C@H](CCCCCCCCC(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc3c(N)ncnc13)[C@@H]2O |r|
Show InChI InChI=1S/C37H51N5O7/c1-37-15-14-25-24-13-11-23(43)16-21(24)10-12-26(25)27(37)17-22(33(37)47)8-6-4-2-3-5-7-9-29(44)48-18-28-31(45)32(46)36(49-28)42-20-41-30-34(38)39-19-40-35(30)42/h11,13,16,19-20,22,25-28,31-33,36,43,45-47H,2-10,12,14-15,17-18H2,1H3,(H2,38,39,40)/t22-,25+,26+,27-,28+,31+,32+,33-,36+,37-/m0/s1
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n/an/a 52n/an/an/an/an/an/a



CHUQ-Pavillon CHUL and Université Laval

Curated by ChEMBL


Assay Description
Inhibitory activity against type 1 17beta-HSD expressed in transfected HEK293 cells

J Med Chem 48: 8134-47 (2005)


Article DOI: 10.1021/jm058235e
BindingDB Entry DOI: 10.7270/Q20R9P0W
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
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 Medical Center (CHUL)

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)


BindingDB Entry DOI: 10.7270/Q2MC90QT
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
Estrone sulfatase activity against homogenized human JEG-3 cells was determined by measuring the [3H]E1 obtained from [3H]E1S

Bioorg Med Chem Lett 8: 1891-6 (1999)


BindingDB Entry DOI: 10.7270/Q2PV6KWD
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 Medical Center (CHUL)

Curated by ChEMBL


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

J Med Chem 43: 4465-78 (2000)


BindingDB Entry DOI: 10.7270/Q2MC90QT
More data for this
Ligand-Target Pair
17-beta-hydroxysteroid dehydrogenase type 1


(Homo sapiens (Human))		BDBM50179199
PNG
(5'-O-{11-[3',17'beta-dihydroxy-1',3',5'(10')-estra...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC(CCCCCCCCCCC(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc3c(N)ncnc13)[C@@H]2O
Show InChI InChI=1S/C39H55N5O7/c1-39-17-16-27-26-15-13-25(45)18-23(26)12-14-28(27)29(39)19-24(35(39)49)10-8-6-4-2-3-5-7-9-11-31(46)50-20-30-33(47)34(48)38(51-30)44-22-43-32-36(40)41-21-42-37(32)44/h13,15,18,21-22,24,27-30,33-35,38,45,47-49H,2-12,14,16-17,19-20H2,1H3,(H2,40,41,42)/t24?,27-,28-,29+,30-,33-,34-,35+,38-,39+/m1/s1
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n/an/a 90n/an/an/an/an/an/a



CHUQ-Pavillon CHUL and Université Laval

Curated by ChEMBL


Assay Description
Inhibitory activity against type 1 17beta-HSD expressed in transfected HEK293 cells

J Med Chem 48: 8134-47 (2005)


Article DOI: 10.1021/jm058235e
BindingDB Entry DOI: 10.7270/Q20R9P0W
More data for this
Ligand-Target Pair
17-beta-hydroxysteroid dehydrogenase type 1


(Homo sapiens (Human))		BDBM17288
PNG
(E2-adenosine hybrid compound, 7 | [5-(6-amino-9H-p...)
Show SMILES [H][C@@]12CC(CCCCCCCC(=O)OCC3OC(C(O)C3O)n3cnc4c(N)ncnc34)[C@H](O)[C@@]1(C)CC[C@]1([H])c3ccc(O)cc3CC[C@@]21[H]
Show InChI InChI=1S/C36H49N5O7/c1-36-14-13-24-23-12-10-22(42)15-20(23)9-11-25(24)26(36)16-21(32(36)46)7-5-3-2-4-6-8-28(43)47-17-27-30(44)31(45)35(48-27)41-19-40-29-33(37)38-18-39-34(29)41/h10,12,15,18-19,21,24-27,30-32,35,42,44-46H,2-9,11,13-14,16-17H2,1H3,(H2,37,38,39)/t21?,24-,25-,26+,27?,30?,31?,32+,35?,36+/m1/s1
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n/an/a 93n/an/an/an/a7.437



CHUL



Assay Description
The enzymatic reaction was performed in the reaction buffer containing substrate, [14C]-estrone, and the test inhibitors. After the reaction, radiola...

FASEB J 16: 1829-31 (2002)


Article DOI: 10.1096/fj.02-0026fje
BindingDB Entry DOI: 10.7270/Q23T9FGW
More data for this
Ligand-Target Pair
17-beta-hydroxysteroid dehydrogenase type 1


(Homo sapiens (Human))		BDBM50179198
PNG
(((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihyd...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1C[C@H](CCCCCCCC(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc3c(N)ncnc13)[C@@H]2O |r|
Show InChI InChI=1S/C36H49N5O7/c1-36-14-13-24-23-12-10-22(42)15-20(23)9-11-25(24)26(36)16-21(32(36)46)7-5-3-2-4-6-8-28(43)47-17-27-30(44)31(45)35(48-27)41-19-40-29-33(37)38-18-39-34(29)41/h10,12,15,18-19,21,24-27,30-32,35,42,44-46H,2-9,11,13-14,16-17H2,1H3,(H2,37,38,39)/t21-,24+,25+,26-,27+,30+,31+,32-,35+,36-/m0/s1
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n/an/a 93n/an/an/an/an/an/a



CHUQ-Pavillon CHUL and Université Laval

Curated by ChEMBL


Assay Description
Inhibitory activity against type 1 17beta-HSD expressed in transfected HEK293 cells

J Med Chem 48: 8134-47 (2005)


Article DOI: 10.1021/jm058235e
BindingDB Entry DOI: 10.7270/Q20R9P0W
More data for this
Ligand-Target Pair
Steryl-sulfatase


(Homo sapiens (Human))		BDBM50366529
PNG
(CHEMBL1627421)
Show SMILES COc1ccc(C[C@]2(O)CC[C@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@]23C)cc1
Show InChI InChI=1S/C26H32O3/c1-25-13-11-22-21-10-6-19(27)15-18(21)5-9-23(22)24(25)12-14-26(25,28)16-17-3-7-20(29-2)8-4-17/h3-4,6-8,10,15,22-24,27-28H,5,9,11-14,16H2,1-2H3/t22-,23-,24+,25+,26-/m1/s1
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n/an/a 110n/an/an/an/an/an/a



Laval University Medical Center (CHUL)

Curated by ChEMBL


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

J Med Chem 43: 4465-78 (2000)


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


(Homo sapiens (Human))		BDBM50366525
PNG
(CHEMBL1627418)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@]2(O)Cc1cccc(Cl)c1
Show InChI InChI=1S/C25H29ClO2/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 110n/an/an/an/an/an/a



Laval University

Curated by ChEMBL


Assay Description
Estrone sulfatase activity against homogenized human JEG-3 cells was determined by measuring the [3H]E1 obtained from [3H]E1S

Bioorg Med Chem Lett 8: 1891-6 (1999)


BindingDB Entry DOI: 10.7270/Q2PV6KWD
More data for this
Ligand-Target Pair
Steryl-sulfatase


(Homo sapiens (Human))		BDBM50366529
PNG
(CHEMBL1627421)
Show SMILES COc1ccc(C[C@]2(O)CC[C@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@]23C)cc1
Show InChI InChI=1S/C26H32O3/c1-25-13-11-22-21-10-6-19(27)15-18(21)5-9-23(22)24(25)12-14-26(25,28)16-17-3-7-20(29-2)8-4-17/h3-4,6-8,10,15,22-24,27-28H,5,9,11-14,16H2,1-2H3/t22-,23-,24+,25+,26-/m1/s1
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n/an/a 110n/an/an/an/an/an/a



Laval University

Curated by ChEMBL


Assay Description
Estrone sulfatase activity against homogenized human JEG-3 cells was determined by measuring the [3H]E1 obtained from [3H]E1S

Bioorg Med Chem Lett 8: 1891-6 (1999)


BindingDB Entry DOI: 10.7270/Q2PV6KWD
More data for this
Ligand-Target Pair
Steryl-sulfatase


(Homo sapiens (Human))		BDBM50366525
PNG
(CHEMBL1627418)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@]2(O)Cc1cccc(Cl)c1
Show InChI InChI=1S/C25H29ClO2/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 110n/an/an/an/an/an/a



Laval University Medical Center (CHUL)

Curated by ChEMBL


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

J Med Chem 43: 4465-78 (2000)


BindingDB Entry DOI: 10.7270/Q2MC90QT
More data for this
Ligand-Target Pair
17-beta-hydroxysteroid dehydrogenase type 1


(Homo sapiens (Human))		BDBM50179200
PNG
(((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihyd...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1C[C@H](CCCCCCCCCCC(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc3c(N)ncnc13)[C@@H]2O |r|
Show InChI InChI=1S/C39H55N5O7/c1-39-17-16-27-26-15-13-25(45)18-23(26)12-14-28(27)29(39)19-24(35(39)49)10-8-6-4-2-3-5-7-9-11-31(46)50-20-30-33(47)34(48)38(51-30)44-22-43-32-36(40)41-21-42-37(32)44/h13,15,18,21-22,24,27-30,33-35,38,45,47-49H,2-12,14,16-17,19-20H2,1H3,(H2,40,41,42)/t24-,27+,28+,29-,30+,33+,34+,35-,38+,39-/m0/s1
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n/an/a 120n/an/an/an/an/an/a



CHUQ-Pavillon CHUL and Université Laval

Curated by ChEMBL


Assay Description
Inhibitory activity against type 1 17beta-HSD expressed in transfected HEK293 cells

J Med Chem 48: 8134-47 (2005)


Article DOI: 10.1021/jm058235e
BindingDB Entry DOI: 10.7270/Q20R9P0W
More data for this
Ligand-Target Pair
Steryl-sulfatase


(Homo sapiens (Human))		BDBM50369746
PNG
(CHEMBL1627953)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@]2(O)Cc1cccc2ccccc12
Show InChI InChI=1S/C29H32O2/c1-28-15-13-25-24-12-10-22(30)17-20(24)9-11-26(25)27(28)14-16-29(28,31)18-21-7-4-6-19-5-2-3-8-23(19)21/h2-8,10,12,17,25-27,30-31H,9,11,13-16,18H2,1H3/t25-,26-,27+,28+,29-/m1/s1
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n/an/a 120n/an/an/an/an/an/a



Laval University Medical Center (CHUL)

Curated by ChEMBL


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

J Med Chem 43: 4465-78 (2000)


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


(Homo sapiens (Human))		BDBM50369733
PNG
(CHEMBL1627640)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@]2(O)Cc1cccc(F)c1
Show InChI InChI=1S/C25H29FO2/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 130n/an/an/an/an/an/a



Laval University Medical Center (CHUL)

Curated by ChEMBL


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

J Med Chem 43: 4465-78 (2000)


BindingDB Entry DOI: 10.7270/Q2MC90QT
More data for this
Ligand-Target Pair
17-beta-hydroxysteroid dehydrogenase type 1


(Homo sapiens (Human))		BDBM50179194
PNG
(((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihyd...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1C[C@H](CCCCCCCCCC(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc3c(N)ncnc13)[C@@H]2O |r|
Show InChI InChI=1S/C38H53N5O7/c1-38-16-15-26-25-14-12-24(44)17-22(25)11-13-27(26)28(38)18-23(34(38)48)9-7-5-3-2-4-6-8-10-30(45)49-19-29-32(46)33(47)37(50-29)43-21-42-31-35(39)40-20-41-36(31)43/h12,14,17,20-21,23,26-29,32-34,37,44,46-48H,2-11,13,15-16,18-19H2,1H3,(H2,39,40,41)/t23-,26+,27+,28-,29+,32+,33+,34-,37+,38-/m0/s1
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n/an/a 140n/an/an/an/an/an/a



CHUQ-Pavillon CHUL and Université Laval

Curated by ChEMBL


Assay Description
Inhibitory activity against type 1 17beta-HSD expressed in transfected HEK293 cells

J Med Chem 48: 8134-47 (2005)


Article DOI: 10.1021/jm058235e
BindingDB Entry DOI: 10.7270/Q20R9P0W
More data for this
Ligand-Target Pair
17-beta-hydroxysteroid dehydrogenase type 1


(Homo sapiens (Human))		BDBM17291
PNG
(E2-adenosine hybrid compound, 9 | [5-(6-amino-9H-p...)
Show SMILES [H][C@@]12CC(CCCCCCCCCC(=O)OCC3OC(C(O)C3O)n3cnc4c(N)ncnc34)[C@H](O)[C@@]1(C)CC[C@]1([H])c3ccc(O)cc3CC[C@@]21[H]
Show InChI InChI=1S/C38H53N5O7/c1-38-16-15-26-25-14-12-24(44)17-22(25)11-13-27(26)28(38)18-23(34(38)48)9-7-5-3-2-4-6-8-10-30(45)49-19-29-32(46)33(47)37(50-29)43-21-42-31-35(39)40-20-41-36(31)43/h12,14,17,20-21,23,26-29,32-34,37,44,46-48H,2-11,13,15-16,18-19H2,1H3,(H2,39,40,41)/t23?,26-,27-,28+,29?,32?,33?,34+,37?,38+/m1/s1
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n/an/a 140n/an/an/an/a7.437



CHUL



Assay Description
The enzymatic reaction was performed in the reaction buffer containing substrate, [14C]-estrone, and the test inhibitors. After the reaction, radiola...

FASEB J 16: 1829-31 (2002)


Article DOI: 10.1096/fj.02-0026fje
BindingDB Entry DOI: 10.7270/Q23T9FGW
More data for this
Ligand-Target Pair
Steryl-sulfatase


(Homo sapiens (Human))		BDBM50355372
PNG
(CHEMBL482212)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@]2(O)Cc1ccccc1
Show InChI InChI=1S/C25H30O2/c1-24-13-11-21-20-10-8-19(26)15-18(20)7-9-22(21)23(24)12-14-25(24,27)16-17-5-3-2-4-6-17/h2-6,8,10,15,21-23,26-27H,7,9,11-14,16H2,1H3/t21-,22-,23+,24+,25-/m1/s1
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n/an/a 220n/an/an/an/an/an/a



Laval University Medical Center (CHUL)

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)


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


(Homo sapiens (Human))		BDBM50355372
PNG
(CHEMBL482212)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@]2(O)Cc1ccccc1
Show InChI InChI=1S/C25H30O2/c1-24-13-11-21-20-10-8-19(26)15-18(20)7-9-22(21)23(24)12-14-25(24,27)16-17-5-3-2-4-6-17/h2-6,8,10,15,21-23,26-27H,7,9,11-14,16H2,1H3/t21-,22-,23+,24+,25-/m1/s1
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n/an/a 230n/an/an/an/an/an/a



Laval University Medical Research Center

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))		BDBM50355372
PNG
(CHEMBL482212)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@]2(O)Cc1ccccc1
Show InChI InChI=1S/C25H30O2/c1-24-13-11-21-20-10-8-19(26)15-18(20)7-9-22(21)23(24)12-14-25(24,27)16-17-5-3-2-4-6-17/h2-6,8,10,15,21-23,26-27H,7,9,11-14,16H2,1H3/t21-,22-,23+,24+,25-/m1/s1
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n/an/a 310n/an/an/an/an/an/a



Laval University

Curated by ChEMBL


Assay Description
Estrone sulfatase activity against homogenized human JEG-3 cells was determined by measuring the [3H]E1 obtained from [3H]E1S

Bioorg Med Chem Lett 8: 1891-6 (1999)


BindingDB Entry DOI: 10.7270/Q2PV6KWD
More data for this
Ligand-Target Pair
17-beta-hydroxysteroid dehydrogenase type 1


(Homo sapiens (Human))		BDBM50179195
PNG
(((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihyd...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1C[C@@H](CCCCCCCCCCC(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc3c(N)ncnc13)[C@@H]2O |r|
Show InChI InChI=1S/C39H55N5O7/c1-39-17-16-27-26-15-13-25(45)18-23(26)12-14-28(27)29(39)19-24(35(39)49)10-8-6-4-2-3-5-7-9-11-31(46)50-20-30-33(47)34(48)38(51-30)44-22-43-32-36(40)41-21-42-37(32)44/h13,15,18,21-22,24,27-30,33-35,38,45,47-49H,2-12,14,16-17,19-20H2,1H3,(H2,40,41,42)/t24-,27-,28-,29+,30-,33-,34-,35+,38-,39+/m1/s1
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n/an/a 310n/an/an/an/an/an/a



CHUQ-Pavillon CHUL and Université Laval

Curated by ChEMBL


Assay Description
Inhibitory activity against type 1 17beta-HSD expressed in transfected HEK293 cells

J Med Chem 48: 8134-47 (2005)


Article DOI: 10.1021/jm058235e
BindingDB Entry DOI: 10.7270/Q20R9P0W
More data for this
Ligand-Target Pair
Steryl-sulfatase


(Homo sapiens (Human))		BDBM50355372
PNG
(CHEMBL482212)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@]2(O)Cc1ccccc1
Show InChI InChI=1S/C25H30O2/c1-24-13-11-21-20-10-8-19(26)15-18(20)7-9-22(21)23(24)12-14-25(24,27)16-17-5-3-2-4-6-17/h2-6,8,10,15,21-23,26-27H,7,9,11-14,16H2,1H3/t21-,22-,23+,24+,25-/m1/s1
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n/an/a 310n/an/an/an/an/an/a



Laval University Medical Center (CHUL)

Curated by ChEMBL


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

J Med Chem 43: 4465-78 (2000)


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


(Homo sapiens (Human))		BDBM50355372
PNG
(CHEMBL482212)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@]2(O)Cc1ccccc1
Show InChI InChI=1S/C25H30O2/c1-24-13-11-21-20-10-8-19(26)15-18(20)7-9-22(21)23(24)12-14-25(24,27)16-17-5-3-2-4-6-17/h2-6,8,10,15,21-23,26-27H,7,9,11-14,16H2,1H3/t21-,22-,23+,24+,25-/m1/s1
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n/an/a 325n/an/an/an/an/an/a



Laval University Medical Research Center

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))		BDBM50355372
PNG
(CHEMBL482212)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@]2(O)Cc1ccccc1
Show InChI InChI=1S/C25H30O2/c1-24-13-11-21-20-10-8-19(26)15-18(20)7-9-22(21)23(24)12-14-25(24,27)16-17-5-3-2-4-6-17/h2-6,8,10,15,21-23,26-27H,7,9,11-14,16H2,1H3/t21-,22-,23+,24+,25-/m1/s1
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n/an/a 325n/an/an/an/an/an/a



Laval University Medical Center (CHUL)

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)


BindingDB Entry DOI: 10.7270/Q2MC90QT
More data for this
Ligand-Target Pair
17-beta-hydroxysteroid dehydrogenase type 1


(Homo sapiens (Human))		BDBM50366341
PNG
(CHEMBL1627453)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1C[C@@H](CCCI)[C@@H]2O
Show InChI InChI=1S/C21H29IO2/c1-21-9-8-17-16-7-5-15(23)11-13(16)4-6-18(17)19(21)12-14(20(21)24)3-2-10-22/h5,7,11,14,17-20,23-24H,2-4,6,8-10,12H2,1H3/t14-,17-,18-,19+,20+,21+/m1/s1
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n/an/a 420n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for the inhibition of 17-beta-hydroxysteroid dehydrogenase type 1(17-beta-HSD type 1)

Bioorg Med Chem Lett 4: 2129-2132 (1994)


Article DOI: 10.1016/S0960-894X(01)80115-3
BindingDB Entry DOI: 10.7270/Q2JW8FCW
More data for this
Ligand-Target Pair
17-beta-hydroxysteroid dehydrogenase type 1


(Homo sapiens (Human))		BDBM50179197
PNG
(((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihyd...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1C[C@H](CCCCCCC(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc3c(N)ncnc13)[C@@H]2O |r|
Show InChI InChI=1S/C35H47N5O7/c1-35-13-12-23-22-11-9-21(41)14-19(22)8-10-24(23)25(35)15-20(31(35)45)6-4-2-3-5-7-27(42)46-16-26-29(43)30(44)34(47-26)40-18-39-28-32(36)37-17-38-33(28)40/h9,11,14,17-18,20,23-26,29-31,34,41,43-45H,2-8,10,12-13,15-16H2,1H3,(H2,36,37,38)/t20-,23+,24+,25-,26+,29+,30+,31-,34+,35-/m0/s1
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n/an/a 430n/an/an/an/an/an/a



CHUQ-Pavillon CHUL and Université Laval

Curated by ChEMBL


Assay Description
Inhibitory activity against type 1 17beta-HSD expressed in transfected HEK293 cells

J Med Chem 48: 8134-47 (2005)


Article DOI: 10.1021/jm058235e
BindingDB Entry DOI: 10.7270/Q20R9P0W
More data for this
Ligand-Target Pair
Steryl-sulfatase


(Homo sapiens (Human))		BDBM50366521
PNG
(CHEMBL1627427)
Show SMILES CCCCCCCC[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C
Show InChI InChI=1S/C26H40O2/c1-3-4-5-6-7-8-15-26(28)17-14-24-23-11-9-19-18-20(27)10-12-21(19)22(23)13-16-25(24,26)2/h10,12,18,22-24,27-28H,3-9,11,13-17H2,1-2H3/t22-,23-,24+,25+,26+/m1/s1
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n/an/a 440n/an/an/an/an/an/a



Laval University

Curated by ChEMBL


Assay Description
Estrone sulfatase activity against homogenized human JEG-3 cells was determined by measuring the [3H]E1 obtained from [3H]E1S

Bioorg Med Chem Lett 8: 1891-6 (1999)


BindingDB Entry DOI: 10.7270/Q2PV6KWD
More data for this
Ligand-Target Pair
Steryl-sulfatase


(Homo sapiens (Human))		BDBM50366521
PNG
(CHEMBL1627427)
Show SMILES CCCCCCCC[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C
Show InChI InChI=1S/C26H40O2/c1-3-4-5-6-7-8-15-26(28)17-14-24-23-11-9-19-18-20(27)10-12-21(19)22(23)13-16-25(24,26)2/h10,12,18,22-24,27-28H,3-9,11,13-17H2,1-2H3/t22-,23-,24+,25+,26+/m1/s1
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n/an/a 440n/an/an/an/an/an/a



Laval University Medical Center (CHUL)

Curated by ChEMBL


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

J Med Chem 43: 4465-78 (2000)


BindingDB Entry DOI: 10.7270/Q2MC90QT
More data for this
Ligand-Target Pair
17-beta-hydroxysteroid dehydrogenase type 1


(Homo sapiens (Human))		BDBM50366344
PNG
(CHEMBL1627450)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1C[C@@H](CCCBr)[C@@H]2O
Show InChI InChI=1S/C21H29BrO2/c1-21-9-8-17-16-7-5-15(23)11-13(16)4-6-18(17)19(21)12-14(20(21)24)3-2-10-22/h5,7,11,14,17-20,23-24H,2-4,6,8-10,12H2,1H3/t14-,17-,18-,19+,20+,21+/m1/s1
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n/an/a 460n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for the inhibition of 17-beta-hydroxysteroid dehydrogenase type 1(17-beta-HSD type 1)

Bioorg Med Chem Lett 4: 2129-2132 (1994)


Article DOI: 10.1016/S0960-894X(01)80115-3
BindingDB Entry DOI: 10.7270/Q2JW8FCW
More data for this
Ligand-Target Pair
Steryl-sulfatase


(Homo sapiens (Human))		BDBM50369742
PNG
(CHEMBL1627627)
Show SMILES CCCCC(CC)CCC[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C
Show InChI InChI=1S/C28H44O2/c1-4-6-8-20(5-2)9-7-16-28(30)18-15-26-25-12-10-21-19-22(29)11-13-23(21)24(25)14-17-27(26,28)3/h11,13,19-20,24-26,29-30H,4-10,12,14-18H2,1-3H3/t20?,24-,25-,26+,27+,28+/m1/s1
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n/an/a 520n/an/an/an/an/an/a



Laval University Medical Center (CHUL)

Curated by ChEMBL


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

J Med Chem 43: 4465-78 (2000)


BindingDB Entry DOI: 10.7270/Q2MC90QT
More data for this
Ligand-Target Pair
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