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Compile Data Set for Download or QSAR

Found 685 hits Enz. Inhib. hit(s) with Target = 'Steroid Sulfatase (STS)' AND taxid = 9606   
Target
(Institution)
LigandTarget
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
Steroid Sulfatase (STS)


(Homo sapiens (human))
BDBM50108119
PNG
(CHEMBL3600587)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4c3ccc(O)c4[N+]([O-])=O)[C@@H]1CC[C@@H]2NS(=O)(=O)c1ccc(cc1)-c1ccccc1
Show InChI InChI=1/C30H32N2O5S/c1-30-18-17-23-22-13-15-27(33)29(32(34)35)25(22)12-11-24(23)26(30)14-16-28(30)31-38(36,37)21-9-7-20(8-10-21)19-5-3-2-4-6-19/h2-10,13,15,23-24,26,28,31,33H,11-12,14,16-18H2,1H3/t23-,24-,26+,28+,30+/s2
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1n/an/an/an/an/an/an/an/a



University of Waterloo

Curated by ChEMBL


Assay Description
Reversible inhibition of STS (unknown origin) using 4-MUS as substrate measured over 10 mins by fluorescence assay


Bioorg Med Chem 23: 5681-92 (2015)

More data for this
Ligand-Target Pair
Steroid Sulfatase (STS)


(Homo sapiens (human))
BDBM50108118
PNG
(CHEMBL3600594)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4c(F)c(O)ccc34)[C@@H]1CC[C@@H]2NS(=O)(=O)c1cccc(c1)C(F)(F)F
Show InChI InChI=1/C25H27F4NO3S/c1-24-12-11-17-16-7-9-21(31)23(26)19(16)6-5-18(17)20(24)8-10-22(24)30-34(32,33)15-4-2-3-14(13-15)25(27,28)29/h2-4,7,9,13,17-18,20,22,30-31H,5-6,8,10-12H2,1H3/t17-,18-,20+,22+,24+/s2
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2.5n/an/an/an/an/an/an/an/a



University of Waterloo

Curated by ChEMBL


Assay Description
Reversible inhibition of STS (unknown origin) using 4-MUS as substrate measured over 10 mins by fluorescence assay


Bioorg Med Chem 23: 5681-92 (2015)

More data for this
Ligand-Target Pair
Steroid Sulfatase (STS)


(Homo sapiens (human))
BDBM50161121
PNG
(4-(4-Bromo-2,5-dichloro-thiophene-3-sulfonylaminoc...)
Show SMILES CC(C)(C)OC(=O)N1CCC(CC1)C(=O)NS(=O)(=O)c1c(Cl)sc(Cl)c1Br
Show InChI InChI=1S/C15H19BrCl2N2O5S2/c1-15(2,3)25-14(22)20-6-4-8(5-7-20)13(21)19-27(23,24)10-9(16)11(17)26-12(10)18/h8H,4-7H2,1-3H3,(H,19,21)
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12n/an/an/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibitory constant against human Steroid sulfatase


Citation and Details
More data for this
Ligand-Target Pair
Steroid Sulfatase (STS)


(Homo sapiens (human))
BDBM50363580
PNG
(CHEMBL1945908)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@H]2NS(=O)(=O)c1cccc(Br)c1
Show InChI InChI=1S/C24H28BrNO3S/c1-24-12-11-20-19-8-6-17(27)13-15(19)5-7-21(20)22(24)9-10-23(24)26-30(28,29)18-4-2-3-16(25)14-18/h2-4,6,8,13-14,20-23,26-27H,5,7,9-12H2,1H3/t20-,21-,22+,23+,24+/m1/s1
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23n/an/an/an/an/an/an/an/a



University of Waterloo

Curated by ChEMBL


Assay Description
Inhibition of steroid sulfatase using 4-methylumbelliferyl sulfate as substrate by Lineweaver-Burk plot analysis


Citation and Details
More data for this
Ligand-Target Pair
Steroid Sulfatase (STS)


(Homo sapiens (human))
BDBM50355362
PNG
(CHEMBL1835544)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4c(F)c(O)ccc34)[C@@H]1CC[C@@]2(O)Cc1ccccc1
Show InChI InChI=1S/C25H29FO2/c1-24-13-11-18-17-9-10-22(27)23(26)20(17)8-7-19(18)21(24)12-14-25(24,28)15-16-5-3-2-4-6-16/h2-6,9-10,18-19,21,27-28H,7-8,11-15H2,1H3/t18-,19-,21+,24+,25-/m1/s1
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30n/an/an/an/an/an/an/an/a



University of Waterloo

Curated by ChEMBL


Assay Description
Inhibition of human steroid sulfatase using 4-methylumbelliferyl sulfate substrate after 10 mins by fluorescence assay


Citation and Details
More data for this
Ligand-Target Pair
Steroid Sulfatase (STS)


(Homo sapiens (human))
BDBM50134333
PNG
(CHEMBL331089 | Phenyl-acetic acid (1R,3R,5S)-8-(3,...)
Show SMILES FC(F)(F)c1cc(cc(c1)S(=O)(=O)NC(=O)N1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)Cc1ccccc1)C(F)(F)F
Show InChI InChI=1S/C24H22F6N2O5S/c25-23(26,27)15-9-16(24(28,29)30)11-20(10-15)38(35,36)31-22(34)32-17-6-7-18(32)13-19(12-17)37-21(33)8-14-4-2-1-3-5-14/h1-5,9-11,17-19H,6-8,12-13H2,(H,31,34)/t17-,18+,19+
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76n/an/an/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibitory constant against human steroid sulfatase


Citation and Details
More data for this
Ligand-Target Pair
Steroid Sulfatase (STS)


(Homo sapiens (human))
BDBM50134333
PNG
(CHEMBL331089 | Phenyl-acetic acid (1R,3R,5S)-8-(3,...)
Show SMILES FC(F)(F)c1cc(cc(c1)S(=O)(=O)NC(=O)N1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)Cc1ccccc1)C(F)(F)F
Show InChI InChI=1S/C24H22F6N2O5S/c25-23(26,27)15-9-16(24(28,29)30)11-20(10-15)38(35,36)31-22(34)32-17-6-7-18(32)13-19(12-17)37-21(33)8-14-4-2-1-3-5-14/h1-5,9-11,17-19H,6-8,12-13H2,(H,31,34)/t17-,18+,19+
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76n/an/an/an/an/an/an/an/a



Novartis Research Institute Vienna

Curated by ChEMBL


Assay Description
Inhibitory constant against purified human Steroid sulfatase


Bioorg Med Chem Lett 13: 3673-7 (2003)

More data for this
Ligand-Target Pair
Steroid Sulfatase (STS)


(Homo sapiens (human))
BDBM50355360
PNG
(CHEMBL1835425)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4c(C=O)c(O)ccc34)[C@@H]1CC[C@@]2(O)Cc1ccccc1
Show InChI InChI=1S/C26H30O3/c1-25-13-11-20-18-9-10-24(28)22(16-27)19(18)7-8-21(20)23(25)12-14-26(25,29)15-17-5-3-2-4-6-17/h2-6,9-10,16,20-21,23,28-29H,7-8,11-15H2,1H3/t20-,21-,23+,25+,26-/m1/s1
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85n/an/an/an/an/an/an/an/a



University of Waterloo

Curated by ChEMBL


Assay Description
Inhibition of human steroid sulfatase using 4-methylumbelliferyl sulfate substrate after 5 mins by Kitz-Wilson plot analysis


Citation and Details
More data for this
Ligand-Target Pair
Steroid Sulfatase (STS)


(Homo sapiens (human))
BDBM50355362
PNG
(CHEMBL1835544)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4c(F)c(O)ccc34)[C@@H]1CC[C@@]2(O)Cc1ccccc1
Show InChI InChI=1S/C25H29FO2/c1-24-13-11-18-17-9-10-22(27)23(26)20(17)8-7-19(18)21(24)12-14-25(24,28)15-16-5-3-2-4-6-16/h2-6,9-10,18-19,21,27-28H,7-8,11-15H2,1H3/t18-,19-,21+,24+,25-/m1/s1
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90n/an/an/an/an/an/an/an/a



University of Waterloo

Curated by ChEMBL


Assay Description
Mixed type inhibition of human steroid sulfatase using 4-methylumbelliferyl sulfate substrate by Lineweaver-Burk plot analysis


Citation and Details
More data for this
Ligand-Target Pair
Steroid Sulfatase (STS)


(Homo sapiens (human))
BDBM50363580
PNG
(CHEMBL1945908)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@H]2NS(=O)(=O)c1cccc(Br)c1
Show InChI InChI=1S/C24H28BrNO3S/c1-24-12-11-20-19-8-6-17(27)13-15(19)5-7-21(20)22(24)9-10-23(24)26-30(28,29)18-4-2-3-16(25)14-18/h2-4,6,8,13-14,20-23,26-27H,5,7,9-12H2,1H3/t20-,21-,22+,23+,24+/m1/s1
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108n/an/an/an/an/an/an/an/a



University of Waterloo

Curated by ChEMBL


Assay Description
Mixed type inhibition of steroid sulfatase using 4-methylumbelliferyl sulfate as substrate by Lineweaver-Burk plot analysis


Citation and Details
More data for this
Ligand-Target Pair
Steroid Sulfatase (STS)


(Homo sapiens (human))
BDBM50135162
PNG
(CHEMBL147705 | Sulfamic acid 2-adamantan-1-yl-4-ox...)
Show SMILES NS(=O)(=O)Oc1ccc2oc(cc(=O)c2c1)C12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C19H21NO5S/c20-26(22,23)25-14-1-2-17-15(6-14)16(21)7-18(24-17)19-8-11-3-12(9-19)5-13(4-11)10-19/h1-2,6-7,11-13H,3-5,8-10H2,(H2,20,22,23)
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190n/an/an/an/an/an/an/an/a



Novartis Institute for Biomedical Research Vienna

Curated by ChEMBL


Assay Description
Inhibitory activity against human steroid sulfatase


Citation and Details
More data for this
Ligand-Target Pair
Steroid Sulfatase (STS)


(Homo sapiens (human))
BDBM50118560
PNG
(CHEMBL262050 | Sulfamic acid 2-adamantan-1-yl-4-ox...)
Show SMILES NS(=O)(=O)Oc1ccc2sc(cc(=O)c2c1)C12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C19H21NO4S2/c20-26(22,23)24-14-1-2-17-15(6-14)16(21)7-18(25-17)19-8-11-3-12(9-19)5-13(4-11)10-19/h1-2,6-7,11-13H,3-5,8-10H2,(H2,20,22,23)
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210n/an/an/an/an/an/an/an/a



Novartis Institute for Biomedical Research Vienna

Curated by ChEMBL


Assay Description
Inhibitory activity against human steroid sulfatase


Citation and Details
More data for this
Ligand-Target Pair
Steroid Sulfatase (STS)


(Homo sapiens (human))
BDBM50161124
PNG
(4-(3,5-Bis-trifluoromethyl-benzenesulfonylaminocar...)
Show SMILES CC(C)(C)OC(=O)N1CCC(CC1)C(=O)NS(=O)(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C19H22F6N2O5S/c1-17(2,3)32-16(29)27-6-4-11(5-7-27)15(28)26-33(30,31)14-9-12(18(20,21)22)8-13(10-14)19(23,24)25/h8-11H,4-7H2,1-3H3,(H,26,28)
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220n/an/an/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibitory constant against human steroid sulfatase


Citation and Details
More data for this
Ligand-Target Pair
Steroid Sulfatase (STS)


(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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250n/an/an/an/an/an/an/an/a



University of Waterloo

Curated by ChEMBL


Assay Description
Inhibition of human steroid sulfatase using 4-methylumbelliferyl sulfate substrate after 10 mins by fluorescence assay


Citation and Details
More data for this
Ligand-Target Pair
Steroid Sulfatase (STS)


(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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470n/an/an/an/an/an/an/an/a



Novartis Forschungsinstitut

Curated by ChEMBL


Assay Description
Inhibitory constant against human steroid sulfatase in CHO cells


Bioorg Med Chem Lett 13: 4313-6 (2003)

More data for this
Ligand-Target Pair
Steroid Sulfatase (STS)


(Homo sapiens (human))
BDBM50151142
PNG
(2-Adamantan-1-yl-4-oxo-4H-chromene-6-carboxylic ac...)
Show SMILES OC(=O)c1ccc2oc(cc(=O)c2c1)C12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C20H20O4/c21-16-7-18(24-17-2-1-14(19(22)23)6-15(16)17)20-8-11-3-12(9-20)5-13(4-11)10-20/h1-2,6-7,11-13H,3-5,8-10H2,(H,22,23)
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500n/an/an/an/an/an/an/an/a



Novartis Institute for Biomedical Research Vienna

Curated by ChEMBL


Assay Description
Inhibitory activity against human steroid sulfatase


Citation and Details
More data for this
Ligand-Target Pair
Steroid Sulfatase (STS)


(Homo sapiens (human))
BDBM50134332
PNG
(CHEMBL332811 | Phenyl-acetic acid (1R,3R,5S)-8-(4-...)
Show SMILES FC(F)(F)c1ccc(cc1)S(=O)(=O)NC(=O)N1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)Cc1ccccc1
Show InChI InChI=1S/C23H23F3N2O5S/c24-23(25,26)16-6-10-20(11-7-16)34(31,32)27-22(30)28-17-8-9-18(28)14-19(13-17)33-21(29)12-15-4-2-1-3-5-15/h1-7,10-11,17-19H,8-9,12-14H2,(H,27,30)/t17-,18+,19+
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530n/an/an/an/an/an/an/an/a



Novartis Research Institute Vienna

Curated by ChEMBL


Assay Description
Inhibitory constant against purified human Steroid sulfatase


Bioorg Med Chem Lett 13: 3673-7 (2003)

More data for this
Ligand-Target Pair
Steroid Sulfatase (STS)


(Homo sapiens (human))
BDBM50151137
PNG
(2-Adamantan-1-yl-4-oxo-4H-thiochromene-6-carboxyli...)
Show SMILES OC(=O)c1ccc2sc(cc(=O)c2c1)C12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C20H20O3S/c21-16-7-18(24-17-2-1-14(19(22)23)6-15(16)17)20-8-11-3-12(9-20)5-13(4-11)10-20/h1-2,6-7,11-13H,3-5,8-10H2,(H,22,23)
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530n/an/an/an/an/an/an/an/a



Novartis Institute for Biomedical Research Vienna

Curated by ChEMBL


Assay Description
Inhibitory activity against human steroid sulfatase


Citation and Details
More data for this
Ligand-Target Pair
Steroid Sulfatase (STS)


(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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670n/an/an/an/an/an/an/an/a



Novartis Institute for Biomedical Research Vienna

Curated by ChEMBL


Assay Description
Inhibitory activity against human steroid sulfatase


Citation and Details
More data for this
Ligand-Target Pair
Steroid Sulfatase (STS)


(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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670n/an/an/an/an/an/an/an/a



Novartis Research Institute Vienna

Curated by ChEMBL


Assay Description
Inhibitory constant against purified human Steroid sulfatase


Bioorg Med Chem Lett 13: 3673-7 (2003)

More data for this
Ligand-Target Pair
Steroid Sulfatase (STS)


(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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670n/an/an/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibitory constant against human steroid sulfatase


Citation and Details
More data for this
Ligand-Target Pair
Steroid Sulfatase (STS)


(Homo sapiens (human))
BDBM50134335
PNG
(8-[N-(4-chlorophenylsulfonamido)-carbonyl amino]-8...)
Show SMILES Clc1ccc(cc1)S(=O)(=O)NC(=O)NN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)Cc1ccccc1
Show InChI InChI=1S/C22H24ClN3O5S/c23-16-6-10-20(11-7-16)32(29,30)25-22(28)24-26-17-8-9-18(26)14-19(13-17)31-21(27)12-15-4-2-1-3-5-15/h1-7,10-11,17-19H,8-9,12-14H2,(H2,24,25,28)/t17-,18+,19+
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890n/an/an/an/an/an/an/an/a



Novartis Research Institute Vienna

Curated by ChEMBL


Assay Description
Inhibitory constant against purified human Steroid sulfatase


Bioorg Med Chem Lett 13: 3673-7 (2003)

More data for this
Ligand-Target Pair
Steroid Sulfatase (STS)


(Homo sapiens (human))
BDBM50355361
PNG
(CHEMBL1835541)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4c3ccc(O)c4[N+]([O-])=O)[C@@H]1CCC2=O
Show InChI InChI=1S/C18H21NO4/c1-18-9-8-11-10-4-6-15(20)17(19(22)23)13(10)3-2-12(11)14(18)5-7-16(18)21/h4,6,11-12,14,20H,2-3,5,7-9H2,1H3/t11-,12-,14+,18+/m1/s1
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1.40E+3n/an/an/an/an/an/an/an/a



University of Waterloo

Curated by ChEMBL


Assay Description
Non-Competitive inhibition of human steroid sulfatase using 4-methylumbelliferyl sulfate substrate by Lineweaver-Burk plot analysis


Citation and Details
More data for this
Ligand-Target Pair
Steroid Sulfatase (STS)


(Homo sapiens (human))
BDBM50355363
PNG
(CHEMBL1835424)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4c3ccc(O)c4C=O)[C@@H]1CCC2=O
Show InChI InChI=1S/C19H22O3/c1-19-9-8-13-11-4-6-17(21)15(10-20)12(11)2-3-14(13)16(19)5-7-18(19)22/h4,6,10,13-14,16,21H,2-3,5,7-9H2,1H3/t13-,14-,16+,19+/m1/s1
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1.50E+3n/an/an/an/an/an/an/an/a



University of Waterloo

Curated by ChEMBL


Assay Description
Reversible inhibition of human steroid sulfatase using 4-methylumbelliferyl sulfate substrate by Lineweaver-Burk plot analysis


Citation and Details
More data for this
Ligand-Target Pair
Steroid Sulfatase (STS)


(Homo sapiens (human))
BDBM50355363
PNG
(CHEMBL1835424)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4c3ccc(O)c4C=O)[C@@H]1CCC2=O
Show InChI InChI=1S/C19H22O3/c1-19-9-8-13-11-4-6-17(21)15(10-20)12(11)2-3-14(13)16(19)5-7-18(19)22/h4,6,10,13-14,16,21H,2-3,5,7-9H2,1H3/t13-,14-,16+,19+/m1/s1
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1.50E+3n/an/an/an/an/an/an/an/a



University of Waterloo

Curated by ChEMBL


Assay Description
Inhibition of human steroid sulfatase using 4-methylumbelliferyl sulfate substrate after 5 mins by Kitz-Wilson plot analysis


Citation and Details
More data for this
Ligand-Target Pair
Steroid Sulfatase (STS)


(Homo sapiens (human))
BDBM50134325
PNG
(CHEMBL440159 | Phenyl-acetic acid (1R,3R,5S)-8-(4-...)
Show SMILES Brc1ccc(cc1)S(=O)(=O)NC(=O)N1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)Cc1ccccc1
Show InChI InChI=1S/C22H23BrN2O5S/c23-16-6-10-20(11-7-16)31(28,29)24-22(27)25-17-8-9-18(25)14-19(13-17)30-21(26)12-15-4-2-1-3-5-15/h1-7,10-11,17-19H,8-9,12-14H2,(H,24,27)/t17-,18+,19+
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1.85E+3n/an/an/an/an/an/an/an/a



Novartis Research Institute Vienna

Curated by ChEMBL


Assay Description
Inhibitory constant against purified human Steroid sulfatase


Bioorg Med Chem Lett 13: 3673-7 (2003)

More data for this
Ligand-Target Pair
Steroid Sulfatase (STS)


(Homo sapiens (human))
BDBM50151135
PNG
((2-Adamantan-1-yl-4-oxo-4H-chromen-6-yl)-oxo-aceti...)
Show SMILES OC(=O)C(=O)c1ccc2oc(cc(=O)c2c1)C12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C21H20O5/c22-16-7-18(21-8-11-3-12(9-21)5-13(4-11)10-21)26-17-2-1-14(6-15(16)17)19(23)20(24)25/h1-2,6-7,11-13H,3-5,8-10H2,(H,24,25)
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2.20E+3n/an/an/an/an/an/an/an/a



Novartis Institute for Biomedical Research Vienna

Curated by ChEMBL


Assay Description
Inhibitory activity against human steroid sulfatase


Citation and Details
More data for this
Ligand-Target Pair
Steroid Sulfatase (STS)


(Homo sapiens (human))
BDBM50134328
PNG
(CHEMBL124349 | Phenyl-acetic acid (1R,3R,5S)-8-(4-...)
Show SMILES Clc1ccc(cc1)S(=O)(=O)NC(=O)N1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)Cc1ccccc1
Show InChI InChI=1S/C22H23ClN2O5S/c23-16-6-10-20(11-7-16)31(28,29)24-22(27)25-17-8-9-18(25)14-19(13-17)30-21(26)12-15-4-2-1-3-5-15/h1-7,10-11,17-19H,8-9,12-14H2,(H,24,27)/t17-,18+,19+
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2.40E+3n/an/an/an/an/an/an/an/a



Novartis Research Institute Vienna

Curated by ChEMBL


Assay Description
Inhibitory constant against purified human Steroid sulfatase


Bioorg Med Chem Lett 13: 3673-7 (2003)

More data for this
Ligand-Target Pair
Steroid Sulfatase (STS)


(Homo sapiens (human))
BDBM50134328
PNG
(CHEMBL124349 | Phenyl-acetic acid (1R,3R,5S)-8-(4-...)
Show SMILES Clc1ccc(cc1)S(=O)(=O)NC(=O)N1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)Cc1ccccc1
Show InChI InChI=1S/C22H23ClN2O5S/c23-16-6-10-20(11-7-16)31(28,29)24-22(27)25-17-8-9-18(25)14-19(13-17)30-21(26)12-15-4-2-1-3-5-15/h1-7,10-11,17-19H,8-9,12-14H2,(H,24,27)/t17-,18+,19+
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2.40E+3n/an/an/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibitory constant against human steroid sulfatase


Citation and Details
More data for this
Ligand-Target Pair
Steroid Sulfatase (STS)


(Homo sapiens (human))
BDBM50151140
PNG
(2-Adamantan-1-yl-6-(2-hydroxy-acetyl)-chromen-4-on...)
Show SMILES OCC(=O)c1ccc2oc(cc(=O)c2c1)C12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C21H22O4/c22-11-18(24)15-1-2-19-16(6-15)17(23)7-20(25-19)21-8-12-3-13(9-21)5-14(4-12)10-21/h1-2,6-7,12-14,22H,3-5,8-11H2
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3.20E+3n/an/an/an/an/an/an/an/a



Novartis Institute for Biomedical Research Vienna

Curated by ChEMBL


Assay Description
Inhibitory activity against human steroid sulfatase


Citation and Details
More data for this
Ligand-Target Pair
Steroid Sulfatase (STS)


(Homo sapiens (human))
BDBM50134337
PNG
(CHEMBL121068 | Phenyl-acetic acid (1R,3R,5S)-8-(4-...)
Show SMILES Clc1ccc(cc1)C(=O)NC(=O)N1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)Cc1ccccc1
Show InChI InChI=1S/C23H23ClN2O4/c24-17-8-6-16(7-9-17)22(28)25-23(29)26-18-10-11-19(26)14-20(13-18)30-21(27)12-15-4-2-1-3-5-15/h1-9,18-20H,10-14H2,(H,25,28,29)/t18-,19+,20+
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5.80E+3n/an/an/an/an/an/an/an/a



Novartis Research Institute Vienna

Curated by ChEMBL


Assay Description
Inhibitory constant against purified human Steroid sulfatase


Bioorg Med Chem Lett 13: 3673-7 (2003)

More data for this
Ligand-Target Pair
Steroid Sulfatase (STS)


(Homo sapiens (human))
BDBM50136297
PNG
(CHEMBL136112 | Sulfamic acid 2-adamantan-2-ylidene...)
Show SMILES NS(=O)(=O)Oc1ccc2nc(C=C3C4CC5CC(C4)CC3C5)oc2c1
Show InChI InChI=1S/C18H20N2O4S/c19-25(21,22)24-14-1-2-16-17(8-14)23-18(20-16)9-15-12-4-10-3-11(6-12)7-13(15)5-10/h1-2,8-13H,3-7H2,(H2,19,21,22)/b15-9-
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6.00E+3n/an/an/an/an/an/an/an/a



Novartis Forschungsinstitut

Curated by ChEMBL


Assay Description
Inhibitory constant against human steroid sulfatase in CHO cells


Bioorg Med Chem Lett 13: 4313-6 (2003)

More data for this
Ligand-Target Pair
Steroid Sulfatase (STS)


(Homo sapiens (human))
BDBM50161118
PNG
(4-(4-Chloro-benzenesulfonylaminocarbonyl)-piperazi...)
Show SMILES CC(C)(C)OC(=O)N1CCN(CC1)C(=O)NS(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C16H22ClN3O5S/c1-16(2,3)25-15(22)20-10-8-19(9-11-20)14(21)18-26(23,24)13-6-4-12(17)5-7-13/h4-7H,8-11H2,1-3H3,(H,18,21)
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1.45E+4n/an/an/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibitory constant against human steroid sulfatase


Citation and Details
More data for this
Ligand-Target Pair
Steroid Sulfatase (STS)


(Homo sapiens (human))
BDBM50366322
PNG
(CHEMBL2367489)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O[P@@](C)(S)=O)ccc34)[C@@H]1CCC2=O
Show InChI InChI=1S/C19H25O3PS/c1-19-10-9-15-14-6-4-13(22-23(2,21)24)11-12(14)3-5-16(15)17(19)7-8-18(19)20/h4,6,11,15-17H,3,5,7-10H2,1-2H3,(H,21,24)/t15-,16-,17+,19+,23+/m1/s1
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1.50E+4n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity against estrone sulfatase in placental preparation


Citation and Details
More data for this
Ligand-Target Pair
Steroid Sulfatase (STS)


(Homo sapiens (human))
BDBM50366889
PNG
(CHEMBL1627363)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(ccc34)C(F)(F)c3nnn[nH]3)[C@@H]1CCC2=O
Show InChI InChI=1S/C20H22F2N4O/c1-19-9-8-14-13-5-3-12(20(21,22)18-23-25-26-24-18)10-11(13)2-4-15(14)16(19)6-7-17(19)27/h3,5,10,14-16H,2,4,6-9H2,1H3,(H,23,24,25,26)/t14-,15-,16+,19+/m1/s1
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1.60E+4n/an/an/an/an/an/an/an/a



University of Waterloo

Curated by ChEMBL


Assay Description
Competitive inhibitory activity against steroid sulfatase (STS)


Bioorg Med Chem Lett 14: 151-5 (2003)

More data for this
Ligand-Target Pair
Steroid Sulfatase (STS)


(Homo sapiens (human))
BDBM50161119
PNG
(4-(4-Chloro-benzenesulfonylaminocarbonyl)-piperidi...)
Show SMILES CC(C)(C)OC(=O)N1CCC(CC1)C(=O)NS(=O)(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C17H23ClN2O5S/c1-17(2,3)25-16(22)20-10-8-12(9-11-20)15(21)19-26(23,24)14-6-4-13(18)5-7-14/h4-7,12H,8-11H2,1-3H3,(H,19,21)
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1.61E+4n/an/an/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibitory constant against human steroid sulfatase


Citation and Details
More data for this
Ligand-Target Pair
Steroid Sulfatase (STS)


(Homo sapiens (human))
BDBM50151134
PNG
(2-Adamantan-1-yl-4-oxo-4H-chromene-6-carbaldehyde ...)
Show SMILES O=Cc1ccc2oc(cc(=O)c2c1)C12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C20H20O3/c21-11-12-1-2-18-16(6-12)17(22)7-19(23-18)20-8-13-3-14(9-20)5-15(4-13)10-20/h1-2,6-7,11,13-15H,3-5,8-10H2
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>2.00E+4n/an/an/an/an/an/an/an/a



Novartis Institute for Biomedical Research Vienna

Curated by ChEMBL


Assay Description
Inhibitory activity against human steroid sulfatase


Citation and Details
More data for this
Ligand-Target Pair
Steroid Sulfatase (STS)


(Homo sapiens (human))
BDBM50151141
PNG
(2-Adamantan-1-yl-6-hydroxymethyl-chromen-4-one | C...)
Show SMILES OCc1ccc2oc(cc(=O)c2c1)C12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C20H22O3/c21-11-12-1-2-18-16(6-12)17(22)7-19(23-18)20-8-13-3-14(9-20)5-15(4-13)10-20/h1-2,6-7,13-15,21H,3-5,8-11H2
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3.20E+4n/an/an/an/an/an/an/an/a



Novartis Institute for Biomedical Research Vienna

Curated by ChEMBL


Assay Description
Inhibitory activity against human steroid sulfatase


Citation and Details
More data for this
Ligand-Target Pair
Steroid Sulfatase (STS)


(Homo sapiens (human))
BDBM50366322
PNG
(CHEMBL2367489)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O[P@@](C)(S)=O)ccc34)[C@@H]1CCC2=O
Show InChI InChI=1S/C19H25O3PS/c1-19-10-9-15-14-6-4-13(22-23(2,21)24)11-12(14)3-5-16(15)17(19)7-8-18(19)20/h4,6,11,15-17H,3,5,7-10H2,1-2H3,(H,21,24)/t15-,16-,17+,19+,23+/m1/s1
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3.30E+4n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity against estrone sulfatase in breast tumor preparations


Citation and Details
More data for this
Ligand-Target Pair
Steroid Sulfatase (STS)


(Homo sapiens (human))
BDBM50366887
PNG
(CHEMBL1627329)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(ccc34)C(F)(F)S(O)(=O)=O)[C@@H]1CCC2C=O
Show InChI InChI=1S/C20H24F2O4S/c1-19-9-8-16-15-6-3-13(20(21,22)27(24,25)26)10-12(15)2-5-17(16)18(19)7-4-14(19)11-23/h3,6,10-11,14,16-18H,2,4-5,7-9H2,1H3,(H,24,25,26)/t14?,16-,17-,18+,19-/m1/s1
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3.70E+4n/an/an/an/an/an/an/an/a



University of Waterloo

Curated by ChEMBL


Assay Description
Inhibitory activity against steroid sulfatase (STS)


Bioorg Med Chem Lett 14: 151-5 (2003)

More data for this
Ligand-Target Pair
Steroid Sulfatase (STS)


(Homo sapiens (human))
BDBM50151139
PNG
(2-Adamantan-1-yl-4-oxo-4H-chromene-6-carboxylic ac...)
Show SMILES COC(=O)c1ccc2oc(cc(=O)c2c1)C12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C21H22O4/c1-24-20(23)15-2-3-18-16(7-15)17(22)8-19(25-18)21-9-12-4-13(10-21)6-14(5-12)11-21/h2-3,7-8,12-14H,4-6,9-11H2,1H3
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PubMed
>5.00E+4n/an/an/an/an/an/an/an/a



Novartis Institute for Biomedical Research Vienna

Curated by ChEMBL


Assay Description
Inhibitory activity against human steroid sulfatase


Citation and Details
More data for this
Ligand-Target Pair
Steroid Sulfatase (STS)


(Homo sapiens (human))
BDBM50151136
PNG
(2-Adamantan-1-yl-4-oxo-4H-thiochromene-6-carbonitr...)
Show SMILES O=c1cc(sc2ccc(cc12)C#N)C12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C20H19NOS/c21-11-12-1-2-18-16(6-12)17(22)7-19(23-18)20-8-13-3-14(9-20)5-15(4-13)10-20/h1-2,6-7,13-15H,3-5,8-10H2
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>5.00E+4n/an/an/an/an/an/an/an/a



Novartis Institute for Biomedical Research Vienna

Curated by ChEMBL


Assay Description
Inhibitory activity against human steroid sulfatase


Citation and Details
More data for this
Ligand-Target Pair
Steroid Sulfatase (STS)


(Homo sapiens (human))
BDBM50151143
PNG
(2-Adamantan-1-yl-4-oxo-4H-chromene-6-carboxylic ac...)
Show SMILES NC(=O)c1ccc2oc(cc(=O)c2c1)C12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C20H21NO3/c21-19(23)14-1-2-17-15(6-14)16(22)7-18(24-17)20-8-11-3-12(9-20)5-13(4-11)10-20/h1-2,6-7,11-13H,3-5,8-10H2,(H2,21,23)
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PubMed
>5.00E+4n/an/an/an/an/an/an/an/a



Novartis Institute for Biomedical Research Vienna

Curated by ChEMBL


Assay Description
Inhibitory activity against human steroid sulfatase


Citation and Details
More data for this
Ligand-Target Pair
Steroid Sulfatase (STS)


(Homo sapiens (human))
BDBM50151138
PNG
((2-Adamantan-1-yl-4-oxo-4H-chromen-6-yl)-acetic ac...)
Show SMILES OC(=O)Cc1ccc2oc(cc(=O)c2c1)C12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C21H22O4/c22-17-8-19(21-9-13-3-14(10-21)5-15(4-13)11-21)25-18-2-1-12(6-16(17)18)7-20(23)24/h1-2,6,8,13-15H,3-5,7,9-11H2,(H,23,24)
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>5.00E+4n/an/an/an/an/an/an/an/a



Novartis Institute for Biomedical Research Vienna

Curated by ChEMBL


Assay Description
Inhibitory activity against human steroid sulfatase


Citation and Details
More data for this
Ligand-Target Pair
Steroid Sulfatase (STS)


(Homo sapiens (human))
BDBM50366886
PNG
(CHEMBL1628110)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(ccc34)C(F)(F)S(O)(=O)=O)[C@@H]1CCC2=O
Show InChI InChI=1S/C19H22F2O4S/c1-18-9-8-14-13-5-3-12(19(20,21)26(23,24)25)10-11(13)2-4-15(14)16(18)6-7-17(18)22/h3,5,10,14-16H,2,4,6-9H2,1H3,(H,23,24,25)/t14-,15-,16+,18+/m1/s1
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PubMed
5.70E+4n/an/an/an/an/an/an/an/a



University of Waterloo

Curated by ChEMBL


Assay Description
Competitive inhibitory activity against steroid sulfatase (STS)


Bioorg Med Chem Lett 14: 151-5 (2003)

More data for this
Ligand-Target Pair
Steroid Sulfatase (STS)


(Homo sapiens (human))
BDBM50366524
PNG
(ESTRONE | ESTROPIPATE | Estrone Sulphate)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(OS(O)(=O)=O)ccc34)[C@@H]1CCC2=O
Show InChI InChI=1S/C18H22O5S/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19/h3,5,10,14-16H,2,4,6-9H2,1H3,(H,20,21,22)/t14-,15-,16+,18+/m1/s1
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PubMed
6.00E+4n/an/an/an/an/an/an/an/a



University of Waterloo

Curated by ChEMBL


Assay Description
Inhibitory activity against steroid sulfatase (STS) desulfation of 4-MUS


Bioorg Med Chem Lett 14: 151-5 (2003)

More data for this
Ligand-Target Pair
Steroid Sulfatase (STS)


(Homo sapiens (human))
BDBM50366888
PNG
(CHEMBL1627836)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(Cc5nnn[nH]5)ccc34)[C@@H]1CCC2=O
Show InChI InChI=1S/C20H24N4O/c1-20-9-8-15-14-4-2-12(11-19-21-23-24-22-19)10-13(14)3-5-16(15)17(20)6-7-18(20)25/h2,4,10,15-17H,3,5-9,11H2,1H3,(H,21,22,23,24)/t15-,16-,17+,20+/m1/s1
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PubMed
7.27E+4n/an/an/an/an/an/an/an/a



University of Waterloo

Curated by ChEMBL


Assay Description
Inhibitory activity against steroid sulfatase (STS)


Bioorg Med Chem Lett 14: 151-5 (2003)

More data for this
Ligand-Target Pair
Steroid Sulfatase (STS)


(Homo sapiens (human))
BDBM50355360
PNG
(CHEMBL1835425)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4c(C=O)c(O)ccc34)[C@@H]1CC[C@@]2(O)Cc1ccccc1
Show InChI InChI=1S/C26H30O3/c1-25-13-11-20-18-9-10-24(28)22(16-27)19(18)7-8-21(20)23(25)12-14-26(25,29)15-17-5-3-2-4-6-17/h2-6,9-10,16,20-21,23,28-29H,7-8,11-15H2,1H3/t20-,21-,23+,25+,26-/m1/s1
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PubMed
8.50E+4n/an/an/an/an/an/an/an/a



University of Waterloo

Curated by ChEMBL


Assay Description
Reversible inhibition of human steroid sulfatase using 4-methylumbelliferyl sulfate substrate by Lineweaver-Burk plot analysis


Citation and Details
More data for this
Ligand-Target Pair
Steroid Sulfatase (STS)


(Homo sapiens (human))
BDBM50366884
PNG
(CHEMBL1628109)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(CS(O)(=O)=O)ccc34)[C@@H]1CCC2=O
Show InChI InChI=1S/C19H24O4S/c1-19-9-8-15-14-4-2-12(11-24(21,22)23)10-13(14)3-5-16(15)17(19)6-7-18(19)20/h2,4,10,15-17H,3,5-9,11H2,1H3,(H,21,22,23)/t15-,16-,17+,19+/m1/s1
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1.40E+5n/an/an/an/an/an/an/an/a



University of Waterloo

Curated by ChEMBL


Assay Description
Inhibitory activity against steroid sulfatase (STS)


Bioorg Med Chem Lett 14: 151-5 (2003)

More data for this
Ligand-Target Pair
Steroid Sulfatase (STS)


(Homo sapiens (human))
BDBM50366885
PNG
(CHEMBL1628114)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(CS(O)(=O)=O)ccc34)[C@@H]1CCC2C=O
Show InChI InChI=1S/C20H26O4S/c1-20-9-8-17-16-5-2-13(12-25(22,23)24)10-14(16)3-6-18(17)19(20)7-4-15(20)11-21/h2,5,10-11,15,17-19H,3-4,6-9,12H2,1H3,(H,22,23,24)/t15?,17-,18-,19+,20-/m1/s1
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1.40E+5n/an/an/an/an/an/an/an/a



University of Waterloo

Curated by ChEMBL


Assay Description
Inhibitory activity against steroid sulfatase (STS)


Bioorg Med Chem Lett 14: 151-5 (2003)

More data for this
Ligand-Target Pair
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