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Compile Data Set for Download or QSAR

Found 886 hits of ic50 for UniProtKB: P08842   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kcal/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Steryl-sulfatase


(Homo sapiens (Human))		BDBM50380208
PNG
(CHEMBL2011408)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4c3ccc(OS(N)(=O)=O)c4[N+]([O-])=O)[C@@H]1CCC2=O |r|
Show InChI InChI=1S/C18H22N2O6S/c1-18-9-8-11-10-4-6-15(26-27(19,24)25)17(20(22)23)13(10)3-2-12(11)14(18)5-7-16(18)21/h4,6,11-12,14H,2-3,5,7-9H2,1H3,(H2,19,24,25)/t11-,12-,14+,18+/m1/s1
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n/an/a 0.0100n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of steroid sulfatase in human MCF7 cells using [3H]E1S as substrate after 20 hrs by scintillation spectrometry

Bioorg Med Chem 20: 2506-19 (2012)


Article DOI: 10.1016/j.bmc.2012.03.007
BindingDB Entry DOI: 10.7270/Q2XG9S4J
More data for this
Ligand-Target Pair
Steryl-sulfatase


(Homo sapiens (Human))		BDBM50168219
PNG
(CHEMBL3805209)
Show SMILES [H][C@@]12CC[C@@](O)(Cc3ccccc3)[C@@]1(C)CC[C@]1([H])c3cc(OC)c(OS(N)(=O)=O)cc3CC[C@@]21[H] |r|
Show InChI InChI=1S/C26H33NO5S/c1-25-12-10-19-20(22(25)11-13-26(25,28)16-17-6-4-3-5-7-17)9-8-18-14-24(32-33(27,29)30)23(31-2)15-21(18)19/h3-7,14-15,19-20,22,28H,8-13,16H2,1-2H3,(H2,27,29,30)/t19-,20+,22-,25-,26+/m0/s1
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n/an/a 0.0240n/an/an/an/an/an/a



Punjabi University

Curated by ChEMBL


Assay Description
Inhibition of estrone sulfatase (unknown origin) transfected in HEK293 cells using E1S as substrate

Eur J Med Chem 114: 170-90 (2016)


Article DOI: 10.1016/j.ejmech.2016.02.054
BindingDB Entry DOI: 10.7270/Q26Q2048
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 0.0300n/an/an/an/an/an/a



CHU de Qu£bec - Research Center

Curated by ChEMBL


Assay Description
Irreversible inhibition of human steroid sulfatase expressed in HEK293 cells using [3H] E1S as substrate after 2 hrs by liquid scintillation counting...

Bioorg Med Chem 28: (2020)


Article DOI: 10.1016/j.bmc.2020.115368
BindingDB Entry DOI: 10.7270/Q2V98CNK
More data for this
Ligand-Target Pair
Steryl-sulfatase


(Homo sapiens (Human))		BDBM50121196
PNG
(CHEMBL3622029)
Show SMILES [H][C@]12CC[C@]3(C)C(=O)N(CCC(F)(F)F)C(=O)C[C@@]3([H])[C@]1([H])CCc1cc(OS(N)(=O)=O)ccc21 |r|
Show InChI InChI=1S/C21H25F3N2O5S/c1-20-7-6-15-14-5-3-13(31-32(25,29)30)10-12(14)2-4-16(15)17(20)11-18(27)26(19(20)28)9-8-21(22,23)24/h3,5,10,15-17H,2,4,6-9,11H2,1H3,(H2,25,29,30)/t15-,16-,17+,20+/m1/s1
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n/an/a 0.0350n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of STS activity in human JEG-3 cells by liquid scintillation spectrometry in presence of [6,7-3H]estrone3-sulfate

J Med Chem 58: 7634-58 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00386
BindingDB Entry DOI: 10.7270/Q2474CP9
More data for this
Ligand-Target Pair
Steryl-sulfatase


(Homo sapiens (Human))		BDBM50168217
PNG
(CHEMBL3806018)
Show SMILES [H][C@@]12CC[C@@](O)(Cc3ccc(cc3)C(C)(C)C)[C@@]1(C)CC[C@]1([H])c3cc(OC)c(OS(N)(=O)=O)cc3CC[C@@]21[H] |r|
Show InChI InChI=1S/C30H41NO5S/c1-28(2,3)21-9-6-19(7-10-21)18-30(32)15-13-25-23-11-8-20-16-27(36-37(31,33)34)26(35-5)17-24(20)22(23)12-14-29(25,30)4/h6-7,9-10,16-17,22-23,25,32H,8,11-15,18H2,1-5H3,(H2,31,33,34)/t22-,23+,25-,29-,30+/m0/s1
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n/an/a 0.0400n/an/an/an/an/an/a



Punjabi University

Curated by ChEMBL


Assay Description
Inhibition of estrone sulfatase (unknown origin) transfected in HEK293 cells using E1S as substrate

Eur J Med Chem 114: 170-90 (2016)


Article DOI: 10.1016/j.ejmech.2016.02.054
BindingDB Entry DOI: 10.7270/Q26Q2048
More data for this
Ligand-Target Pair
Steryl-sulfatase


(Homo sapiens (Human))		BDBM50545255
PNG
(CHEMBL4643348)
Show SMILES [H][C@@]12CC[C@@](O)(Cc3ccc(cc3)C(C)(C)C)C1(C)CC[C@]1([H])c3cc(OC)c(OS(N)(=O)=O)cc3CC[C@@]21[H] |r|
Show InChI InChI=1S/C30H41NO5S/c1-28(2,3)21-9-6-19(7-10-21)18-30(32)15-13-25-23-11-8-20-16-27(36-37(31,33)34)26(35-5)17-24(20)22(23)12-14-29(25,30)4/h6-7,9-10,16-17,22-23,25,32H,8,11-15,18H2,1-5H3,(H2,31,33,34)/t22-,23+,25-,29?,30+/m0/s1
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CHU de Qu£bec - Research Center

Curated by ChEMBL


Assay Description
Irreversible inhibition of human steroid sulfatase expressed in HEK293 cells using [3H] E1S as substrate after 2 hrs by liquid scintillation counting...

Bioorg Med Chem 28: (2020)


Article DOI: 10.1016/j.bmc.2020.115368
BindingDB Entry DOI: 10.7270/Q2V98CNK
More data for this
Ligand-Target Pair
Steryl-sulfatase


(Homo sapiens (Human))		BDBM50118551
PNG
(CHEMBL137392 | Sulfamic acid 2-tert-butyl-4-oxo-4H...)
Show SMILES CC(C)(C)c1cc(=O)c2cc(OS(N)(=O)=O)ccc2o1
Show InChI InChI=1S/C13H15NO5S/c1-13(2,3)12-7-10(15)9-6-8(19-20(14,16)17)4-5-11(9)18-12/h4-7H,1-3H3,(H2,14,16,17)
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n/an/a 0.0470n/an/an/an/an/an/a



Indian Institute of Technology (BHU)

Curated by ChEMBL


Assay Description
Inhibition of human sulfatase using 4-methylumbelliferyl sulfate as substrate after 60 mins

Eur J Med Chem 177: 116-143 (2019)


Article DOI: 10.1016/j.ejmech.2019.05.023
BindingDB Entry DOI: 10.7270/Q2W099B9
More data for this
Ligand-Target Pair
Steryl-sulfatase


(Homo sapiens (Human))		BDBM50168219
PNG
(CHEMBL3805209)
Show SMILES [H][C@@]12CC[C@@](O)(Cc3ccccc3)[C@@]1(C)CC[C@]1([H])c3cc(OC)c(OS(N)(=O)=O)cc3CC[C@@]21[H] |r|
Show InChI InChI=1S/C26H33NO5S/c1-25-12-10-19-20(22(25)11-13-26(25,28)16-17-6-4-3-5-7-17)9-8-18-14-24(32-33(27,29)30)23(31-2)15-21(18)19/h3-7,14-15,19-20,22,28H,8-13,16H2,1-2H3,(H2,27,29,30)/t19-,20+,22-,25-,26+/m0/s1
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n/an/a 0.0500n/an/an/an/an/an/a



CHU de Qu£bec - Research Center (CHUL, T4)

Curated by ChEMBL


Assay Description
Inhibition of steroid sulfatase (unknown origin) expressed in HEK293 cells assessed as reduction in transformation of [3H]-E1S to E1 after 2 hrs by l...

Eur J Med Chem 119: 169-82 (2016)


Article DOI: 10.1016/j.ejmech.2016.04.044
BindingDB Entry DOI: 10.7270/Q2QR503Z
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 0.0650n/an/an/an/an/an/a



Gdansk University of Technology

Curated by ChEMBL


Assay Description
Inhibition of STS in human MCF7 cells

Eur J Med Chem 128: 79-87 (2017)


Article DOI: 10.1016/j.ejmech.2017.01.028
BindingDB Entry DOI: 10.7270/Q2KD21WV
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 0.0650n/an/an/an/an/an/a



Gdansk University of Technology

Curated by ChEMBL


Assay Description
Inhibition of STS in human MCF7 cells

Eur J Med Chem 101: 358-66 (2015)


Article DOI: 10.1016/j.ejmech.2015.06.051
BindingDB Entry DOI: 10.7270/Q29C706J
More data for this
Ligand-Target Pair
Steryl-sulfatase


(Homo sapiens (Human))		BDBM50590842
PNG
(CHEMBL5202760)
Show SMILES [H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1(C)c3ccc(OS(N)(=O)=O)cc3CC[C@@]21[H] |r|
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n/an/a 0.0650n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114658
BindingDB Entry DOI: 10.7270/Q2NP28CD
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 0.0650n/an/an/an/an/an/a



Kingston University

Curated by ChEMBL


Assay Description
Tested for the inhibitory activity against Estrone Sulfatase

Bioorg Med Chem Lett 11: 3001-5 (2001)


BindingDB Entry DOI: 10.7270/Q2W959QT
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 0.0650n/an/an/an/an/an/a



Kingston University

Curated by ChEMBL


Assay Description
Inhibitory concentration required to inhibit the enzyme estrone sulfatase was determined

Bioorg Med Chem Lett 12: 1343-6 (2002)


BindingDB Entry DOI: 10.7270/Q23N23X6
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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Kingston University

Curated by ChEMBL


Assay Description
Inhibitory activity against estrone sulfatase enzyme

Bioorg Med Chem Lett 9: 1645-50 (1999)


BindingDB Entry DOI: 10.7270/Q23R0TC0
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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TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c02220
BindingDB Entry DOI: 10.7270/Q20869C9
More data for this
Ligand-Target Pair
Steryl-sulfatase


(Homo sapiens (Human))		BDBM50118567
PNG
(CHEMBL137692 | Sulfamic acid 2-nonyl-4-oxo-4H-chro...)
Show SMILES CCCCCCCCCc1cc(=O)c2cc(OS(N)(=O)=O)ccc2o1
Show InChI InChI=1S/C18H25NO5S/c1-2-3-4-5-6-7-8-9-14-13-17(20)16-12-15(24-25(19,21)22)10-11-18(16)23-14/h10-13H,2-9H2,1H3,(H2,19,21,22)
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n/an/a 0.0890n/an/an/an/an/an/a



Indian Institute of Technology (BHU)

Curated by ChEMBL


Assay Description
Inhibition of human sulfatase using 4-methylumbelliferyl sulfate as substrate after 60 mins

Eur J Med Chem 177: 116-143 (2019)


Article DOI: 10.1016/j.ejmech.2019.05.023
BindingDB Entry DOI: 10.7270/Q2W099B9
More data for this
Ligand-Target Pair
Steryl-sulfatase


(Homo sapiens (Human))		BDBM50380223
PNG
(CHEMBL2011422)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(OS(N)(=O)=O)c(cc34)C(F)F)[C@@H]1CCC2=O |r|
Show InChI InChI=1S/C19H23F2NO4S/c1-19-7-6-11-12(15(19)4-5-17(19)23)3-2-10-8-16(26-27(22,24)25)14(18(20)21)9-13(10)11/h8-9,11-12,15,18H,2-7H2,1H3,(H2,22,24,25)/t11-,12+,15-,19-/m0/s1
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n/an/a 0.100n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of steroid sulfatase in human placental microsomes using [3H]E1S as substrate after 30 mins by scintillation spectrometry

Bioorg Med Chem 20: 2506-19 (2012)


Article DOI: 10.1016/j.bmc.2012.03.007
BindingDB Entry DOI: 10.7270/Q2XG9S4J
More data for this
Ligand-Target Pair
Steryl-sulfatase


(Homo sapiens (Human))		BDBM50380223
PNG
(CHEMBL2011422)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(OS(N)(=O)=O)c(cc34)C(F)F)[C@@H]1CCC2=O |r|
Show InChI InChI=1S/C19H23F2NO4S/c1-19-7-6-11-12(15(19)4-5-17(19)23)3-2-10-8-16(26-27(22,24)25)14(18(20)21)9-13(10)11/h8-9,11-12,15,18H,2-7H2,1H3,(H2,22,24,25)/t11-,12+,15-,19-/m0/s1
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Punjabi University

Curated by ChEMBL


Assay Description
Inhibition of placental microsomal estrone sulfatase (unknown origin) using [6,7-3H]E1S as substrate incubated for 1 hr by scintillation spectrometri...

Eur J Med Chem 114: 170-90 (2016)


Article DOI: 10.1016/j.ejmech.2016.02.054
BindingDB Entry DOI: 10.7270/Q26Q2048
More data for this
Ligand-Target Pair
Steryl-sulfatase


(Homo sapiens (Human))		BDBM50380216
PNG
(CHEMBL364332)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(OS(N)(=O)=O)c(Br)cc34)[C@@H]1CCC2=O
Show InChI InChI=1S/C18H22BrNO4S/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-16(24-25(20,22)23)15(19)9-13(10)11/h8-9,11-12,14H,2-7H2,1H3,(H2,20,22,23)/t11-,12+,14-,18-/m0/s1
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n/an/a 0.110n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of steroid sulfatase in human MCF7 cells using [3H]E1S as substrate after 20 hrs by scintillation spectrometry

Bioorg Med Chem 20: 2506-19 (2012)


Article DOI: 10.1016/j.bmc.2012.03.007
BindingDB Entry DOI: 10.7270/Q2XG9S4J
More data for this
Ligand-Target Pair
Steryl-sulfatase


(Homo sapiens (Human))		BDBM50148911
PNG
((3beta)-3-hydroxyurs-12-en-28-oic acid | 3beta-hyd...)
Show SMILES C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(O)=O |r,c:9|
Show InChI InChI=1S/C30H48O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21+,22-,23+,24+,27+,28-,29-,30+/m1/s1
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n/an/a 0.120n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Steryl-sulfatase


(Homo sapiens (Human))		BDBM50337122
PNG
(2-bromo-4-(((6-cyanobiphenyl-3-yl)(4H-1,2,4-triazo...)
Show SMILES NS(=O)(=O)Oc1ccc(CN(c2ccc(C#N)c(c2)-c2ccccc2)n2cnnc2)cc1Br
Show InChI InChI=1S/C22H17BrN6O3S/c23-21-10-16(6-9-22(21)32-33(25,30)31)13-29(28-14-26-27-15-28)19-8-7-18(12-24)20(11-19)17-4-2-1-3-5-17/h1-11,14-15H,13H2,(H2,25,30,31)
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n/an/a 0.130n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of steroid sulfatase in human JEG-3 cells using [6,7-3H]E1S after 1 hr by scintillation spectrometry

ACS Med Chem Lett 2: 243-247 (2011)


Article DOI: 10.1021/ml100273k
BindingDB Entry DOI: 10.7270/Q2X067BN
More data for this
Ligand-Target Pair
Steryl-sulfatase


(Homo sapiens (Human))		BDBM50136297
PNG
(CHEMBL136112 | Sulfamic acid 2-adamantan-2-ylidene...)
Show SMILES NS(=O)(=O)Oc1ccc2nc(C=C3C4CC5CC(C4)CC3C5)oc2c1 |TLB:21:20:18:15.14.16,THB:21:15:12.20.19:18,16:15:12:17.19.18,16:17:12:15.14.21,11:12:18:15.14.16,(-1.25,-4.19,;.08,-3.42,;-.69,-2.08,;.85,-2.08,;1.41,-4.19,;2.76,-3.42,;2.76,-1.87,;4.09,-1.1,;5.42,-1.86,;6.91,-1.38,;7.82,-2.63,;9.36,-2.63,;10.13,-1.29,;9.45,.09,;10.55,1.03,;11.96,1.18,;12.47,2.87,;11.3,1.82,;9.8,1.7,;12.03,.4,;11.65,-1.18,;12.63,-.14,;6.91,-3.9,;5.42,-3.42,;4.09,-4.19,)|
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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n/an/a 0.150n/an/an/an/an/an/a



University of Sharjah

Curated by ChEMBL


Assay Description
Inhibition of steroid sulfatase (unknown origin) expressed in human MCF7 cells

Eur J Med Chem 179: 257-271 (2019)


Article DOI: 10.1016/j.ejmech.2019.06.052
BindingDB Entry DOI: 10.7270/Q2B27ZQ2
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



Punjabi University

Curated by ChEMBL


Assay Description
Inhibition of human placental estrone sulfatase expressed in HEK293 cells using [3H]E1S as substrate incubated for 2 hrs by liquid scintillation coun...

Eur J Med Chem 114: 170-90 (2016)


Article DOI: 10.1016/j.ejmech.2016.02.054
BindingDB Entry DOI: 10.7270/Q26Q2048
More data for this
Ligand-Target Pair
Steryl-sulfatase


(Homo sapiens (Human))		BDBM50136297
PNG
(CHEMBL136112 | Sulfamic acid 2-adamantan-2-ylidene...)
Show SMILES NS(=O)(=O)Oc1ccc2nc(C=C3C4CC5CC(C4)CC3C5)oc2c1 |TLB:21:20:18:15.14.16,THB:21:15:12.20.19:18,16:15:12:17.19.18,16:17:12:15.14.21,11:12:18:15.14.16,(-1.25,-4.19,;.08,-3.42,;-.69,-2.08,;.85,-2.08,;1.41,-4.19,;2.76,-3.42,;2.76,-1.87,;4.09,-1.1,;5.42,-1.86,;6.91,-1.38,;7.82,-2.63,;9.36,-2.63,;10.13,-1.29,;9.45,.09,;10.55,1.03,;11.96,1.18,;12.47,2.87,;11.3,1.82,;9.8,1.7,;12.03,.4,;11.65,-1.18,;12.63,-.14,;6.91,-3.9,;5.42,-3.42,;4.09,-4.19,)|
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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n/an/a 0.150n/an/an/an/an/an/a



Punjabi University

Curated by ChEMBL


Assay Description
Inhibition of estrone sulfatase in human sebocytes using DHEAS as substrate

Eur J Med Chem 114: 170-90 (2016)


Article DOI: 10.1016/j.ejmech.2016.02.054
BindingDB Entry DOI: 10.7270/Q26Q2048
More data for this
Ligand-Target Pair
Steryl-sulfatase


(Homo sapiens (Human))		BDBM50136297
PNG
(CHEMBL136112 | Sulfamic acid 2-adamantan-2-ylidene...)
Show SMILES NS(=O)(=O)Oc1ccc2nc(C=C3C4CC5CC(C4)CC3C5)oc2c1 |TLB:21:20:18:15.14.16,THB:21:15:12.20.19:18,16:15:12:17.19.18,16:17:12:15.14.21,11:12:18:15.14.16,(-1.25,-4.19,;.08,-3.42,;-.69,-2.08,;.85,-2.08,;1.41,-4.19,;2.76,-3.42,;2.76,-1.87,;4.09,-1.1,;5.42,-1.86,;6.91,-1.38,;7.82,-2.63,;9.36,-2.63,;10.13,-1.29,;9.45,.09,;10.55,1.03,;11.96,1.18,;12.47,2.87,;11.3,1.82,;9.8,1.7,;12.03,.4,;11.65,-1.18,;12.63,-.14,;6.91,-3.9,;5.42,-3.42,;4.09,-4.19,)|
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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n/an/a 0.150n/an/an/an/an/an/a



Novartis Forschungsinstitut

Curated by ChEMBL


Assay Description
Inhibitory activity against human steroid sulfatase in sebocytes

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


BindingDB Entry DOI: 10.7270/Q28S4QGH
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))		BDBM50136297
PNG
(CHEMBL136112 | Sulfamic acid 2-adamantan-2-ylidene...)
Show SMILES NS(=O)(=O)Oc1ccc2nc(C=C3C4CC5CC(C4)CC3C5)oc2c1 |TLB:21:20:18:15.14.16,THB:21:15:12.20.19:18,16:15:12:17.19.18,16:17:12:15.14.21,11:12:18:15.14.16,(-1.25,-4.19,;.08,-3.42,;-.69,-2.08,;.85,-2.08,;1.41,-4.19,;2.76,-3.42,;2.76,-1.87,;4.09,-1.1,;5.42,-1.86,;6.91,-1.38,;7.82,-2.63,;9.36,-2.63,;10.13,-1.29,;9.45,.09,;10.55,1.03,;11.96,1.18,;12.47,2.87,;11.3,1.82,;9.8,1.7,;12.03,.4,;11.65,-1.18,;12.63,-.14,;6.91,-3.9,;5.42,-3.42,;4.09,-4.19,)|
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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n/an/a 0.150n/an/an/an/an/an/a



University of Sharjah

Curated by ChEMBL


Assay Description
Inhibition of steroid sulfatase (unknown origin) expressed in CHO cells

Eur J Med Chem 179: 257-271 (2019)


Article DOI: 10.1016/j.ejmech.2019.06.052
BindingDB Entry DOI: 10.7270/Q2B27ZQ2
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



Indian Institute of Technology (BHU)

Curated by ChEMBL


Assay Description
Inhibition of sulfatase (unknown origin) using [3H]E1S as substrate after 18 hrs

Eur J Med Chem 177: 116-143 (2019)


Article DOI: 10.1016/j.ejmech.2019.05.023
BindingDB Entry DOI: 10.7270/Q2W099B9
More data for this
Ligand-Target Pair
Steryl-sulfatase


(Homo sapiens (Human))		BDBM50604012
PNG
(CHEMBL5199004)
Show SMILES NS(=O)(=O)Oc1ccc(cc1)-c1cn(nn1)-c1cc(F)cc(F)c1
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n/an/a 0.210n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c02220
BindingDB Entry DOI: 10.7270/Q20869C9
More data for this
Ligand-Target Pair
Steryl-sulfatase


(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 |TLB:23:22:25:17.18.19,23:18:25:24.22.21,THB:21:22:17:25.20.19,21:20:17:24.22.23|
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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n/an/a 0.340n/an/an/an/an/an/a



Novartis Research Institute Vienna

Curated by ChEMBL


Assay Description
Inhibitory activity against purified human steroid sulfatase (STS)

J Med Chem 45: 4310-20 (2002)


BindingDB Entry DOI: 10.7270/Q2BZ66SF
More data for this
Ligand-Target Pair
Steryl-sulfatase


(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 |TLB:23:22:25:17.18.19,23:18:25:24.22.21,THB:21:22:17:25.20.19,21:20:17:24.22.23|
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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n/an/a 0.340n/an/an/an/an/an/a



University of Sharjah

Curated by ChEMBL


Assay Description
Inhibition of human steroid sulfatase by fluorimetric assay

Eur J Med Chem 179: 257-271 (2019)


Article DOI: 10.1016/j.ejmech.2019.06.052
BindingDB Entry DOI: 10.7270/Q2B27ZQ2
More data for this
Ligand-Target Pair
Steryl-sulfatase


(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 |TLB:23:22:25:17.18.19,23:18:25:24.22.21,THB:21:22:17:25.20.19,21:20:17:24.22.23|
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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n/an/a 0.340n/an/an/an/an/an/a



Novartis Research Institute Vienna

Curated by ChEMBL


Assay Description
Inhibition of steroid sulfatase

J Med Chem 46: 5091-4 (2003)


Article DOI: 10.1021/jm030926s
BindingDB Entry DOI: 10.7270/Q2RF5VR1
More data for this
Ligand-Target Pair
Steryl-sulfatase


(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 |TLB:23:22:25:17.18.19,23:18:25:24.22.21,THB:21:22:17:25.20.19,21:20:17:24.22.23|
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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n/an/a 0.340n/an/an/an/an/an/a



Indian Institute of Technology (BHU)

Curated by ChEMBL


Assay Description
Inhibition of sulfatase (unknown origin) using 4-MUS as substrate

Eur J Med Chem 177: 116-143 (2019)


Article DOI: 10.1016/j.ejmech.2019.05.023
BindingDB Entry DOI: 10.7270/Q2W099B9
More data for this
Ligand-Target Pair
Steryl-sulfatase


(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 |TLB:23:22:25:17.18.19,23:18:25:24.22.21,THB:21:22:17:25.20.19,21:20:17:24.22.23|
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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n/an/a 0.340n/an/an/an/an/an/a



Punjabi University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human estrone sulfatase using 4-methylumbelliferyl sulfate as substrate by colorimetric assay

Eur J Med Chem 114: 170-90 (2016)


Article DOI: 10.1016/j.ejmech.2016.02.054
BindingDB Entry DOI: 10.7270/Q26Q2048
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



Indian Institute of Technology (BHU)

Curated by ChEMBL


Assay Description
Inhibition of sulfatase (unknown origin) using [3H]E1S as substrate after 18 hrs

Eur J Med Chem 177: 116-143 (2019)


Article DOI: 10.1016/j.ejmech.2019.05.023
BindingDB Entry DOI: 10.7270/Q2W099B9
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))		BDBM50525470
PNG
(CHEMBL4456330)
Show SMILES CCCCCCC(O)(CCCCc1ccc(OS(N)(=O)=O)cc1)c1ccc(cc1)C(C)(C)C
Show InChI InChI=1S/C27H41NO4S/c1-5-6-7-9-20-27(29,24-16-14-23(15-17-24)26(2,3)4)21-10-8-11-22-12-18-25(19-13-22)32-33(28,30)31/h12-19,29H,5-11,20-21H2,1-4H3,(H2,28,30,31)
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n/an/a 0.400n/an/an/an/an/an/a



University of Sharjah

Curated by ChEMBL


Assay Description
Inhibition of human placental steroid sulfatase expressed in HEK293 cells using [3H] E1S as substrate after 2 hrs by liquid scintillation counting me...

Eur J Med Chem 179: 257-271 (2019)


Article DOI: 10.1016/j.ejmech.2019.06.052
BindingDB Entry DOI: 10.7270/Q2B27ZQ2
More data for this
Ligand-Target Pair
Steryl-sulfatase


(Homo sapiens (Human))		BDBM50168259
PNG
(CHEMBL3806300)
Show SMILES CCCCCCC(O)(CCCCc1ccc(OS(N)(=O)=O)cc1)Cc1ccc(cc1)C(C)(C)C
Show InChI InChI=1S/C28H43NO4S/c1-5-6-7-9-20-28(30,22-24-12-16-25(17-13-24)27(2,3)4)21-10-8-11-23-14-18-26(19-15-23)33-34(29,31)32/h12-19,30H,5-11,20-22H2,1-4H3,(H2,29,31,32)
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n/an/a 0.400n/an/an/an/an/an/a



Punjabi University

Curated by ChEMBL


Assay Description
Inhibition of human placental estrone sulfatase expressed in HEK293 cells using [3H]E1S as substrate incubated for 2 hrs by liquid scintillation coun...

Eur J Med Chem 114: 170-90 (2016)


Article DOI: 10.1016/j.ejmech.2016.02.054
BindingDB Entry DOI: 10.7270/Q26Q2048
More data for this
Ligand-Target Pair
Steryl-sulfatase


(Homo sapiens (Human))		BDBM50380215
PNG
(CHEMBL2011415)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(OS(N)(=O)=O)c(Cl)cc34)[C@@H]1CCC2=O |r|
Show InChI InChI=1S/C18H22ClNO4S/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-16(24-25(20,22)23)15(19)9-13(10)11/h8-9,11-12,14H,2-7H2,1H3,(H2,20,22,23)/t11-,12+,14-,18-/m0/s1
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n/an/a 0.440n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of steroid sulfatase in human MCF7 cells using [3H]E1S as substrate after 20 hrs by scintillation spectrometry

Bioorg Med Chem 20: 2506-19 (2012)


Article DOI: 10.1016/j.bmc.2012.03.007
BindingDB Entry DOI: 10.7270/Q2XG9S4J
More data for this
Ligand-Target Pair
Steryl-sulfatase


(Homo sapiens (Human))		BDBM50380214
PNG
(CHEMBL2011414)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(OS(N)(=O)=O)c(F)cc34)[C@@H]1CCC2=O |r|
Show InChI InChI=1S/C18H22FNO4S/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-16(24-25(20,22)23)15(19)9-13(10)11/h8-9,11-12,14H,2-7H2,1H3,(H2,20,22,23)/t11-,12+,14-,18-/m0/s1
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n/an/a 0.620n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of steroid sulfatase in human MCF7 cells using [3H]E1S as substrate after 20 hrs by scintillation spectrometry

Bioorg Med Chem 20: 2506-19 (2012)


Article DOI: 10.1016/j.bmc.2012.03.007
BindingDB Entry DOI: 10.7270/Q2XG9S4J
More data for this
Ligand-Target Pair
Steryl-sulfatase


(Homo sapiens (Human))		BDBM50525473
PNG
(CHEMBL4520442)
Show SMILES CCCCCCc1c(C)c2ccc(OS(N)(=O)=O)cc2oc1=O
Show InChI InChI=1S/C16H21NO5S/c1-3-4-5-6-7-14-11(2)13-9-8-12(22-23(17,19)20)10-15(13)21-16(14)18/h8-10H,3-7H2,1-2H3,(H2,17,19,20)
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n/an/a 0.680n/an/an/an/an/an/a



University of Sharjah

Curated by ChEMBL


Assay Description
Inhibition of steroid sulfatase in human MCF7 cells

Eur J Med Chem 179: 257-271 (2019)


Article DOI: 10.1016/j.ejmech.2019.06.052
BindingDB Entry DOI: 10.7270/Q2B27ZQ2
More data for this
Ligand-Target Pair
Steryl-sulfatase


(Homo sapiens (Human))		BDBM50136297
PNG
(CHEMBL136112 | Sulfamic acid 2-adamantan-2-ylidene...)
Show SMILES NS(=O)(=O)Oc1ccc2nc(C=C3C4CC5CC(C4)CC3C5)oc2c1 |TLB:21:20:18:15.14.16,THB:21:15:12.20.19:18,16:15:12:17.19.18,16:17:12:15.14.21,11:12:18:15.14.16,(-1.25,-4.19,;.08,-3.42,;-.69,-2.08,;.85,-2.08,;1.41,-4.19,;2.76,-3.42,;2.76,-1.87,;4.09,-1.1,;5.42,-1.86,;6.91,-1.38,;7.82,-2.63,;9.36,-2.63,;10.13,-1.29,;9.45,.09,;10.55,1.03,;11.96,1.18,;12.47,2.87,;11.3,1.82,;9.8,1.7,;12.03,.4,;11.65,-1.18,;12.63,-.14,;6.91,-3.9,;5.42,-3.42,;4.09,-4.19,)|
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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n/an/a 0.75n/an/an/an/an/an/a



Novartis Forschungsinstitut

Curated by ChEMBL


Assay Description
Inhibitory activity against human steroid sulfatase expressing in CHO cells

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


BindingDB Entry DOI: 10.7270/Q28S4QGH
More data for this
Ligand-Target Pair
Steryl-sulfatase


(Homo sapiens (Human))		BDBM50136297
PNG
(CHEMBL136112 | Sulfamic acid 2-adamantan-2-ylidene...)
Show SMILES NS(=O)(=O)Oc1ccc2nc(C=C3C4CC5CC(C4)CC3C5)oc2c1 |TLB:21:20:18:15.14.16,THB:21:15:12.20.19:18,16:15:12:17.19.18,16:17:12:15.14.21,11:12:18:15.14.16,(-1.25,-4.19,;.08,-3.42,;-.69,-2.08,;.85,-2.08,;1.41,-4.19,;2.76,-3.42,;2.76,-1.87,;4.09,-1.1,;5.42,-1.86,;6.91,-1.38,;7.82,-2.63,;9.36,-2.63,;10.13,-1.29,;9.45,.09,;10.55,1.03,;11.96,1.18,;12.47,2.87,;11.3,1.82,;9.8,1.7,;12.03,.4,;11.65,-1.18,;12.63,-.14,;6.91,-3.9,;5.42,-3.42,;4.09,-4.19,)|
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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n/an/a 0.75n/an/an/an/an/an/a



Punjabi University

Curated by ChEMBL


Assay Description
Inhibition of estrone sulfatase human keratinocytes using DHEAS as substrate

Eur J Med Chem 114: 170-90 (2016)


Article DOI: 10.1016/j.ejmech.2016.02.054
BindingDB Entry DOI: 10.7270/Q26Q2048
More data for this
Ligand-Target Pair
Steryl-sulfatase


(Homo sapiens (Human))		BDBM50136297
PNG
(CHEMBL136112 | Sulfamic acid 2-adamantan-2-ylidene...)
Show SMILES NS(=O)(=O)Oc1ccc2nc(C=C3C4CC5CC(C4)CC3C5)oc2c1 |TLB:21:20:18:15.14.16,THB:21:15:12.20.19:18,16:15:12:17.19.18,16:17:12:15.14.21,11:12:18:15.14.16,(-1.25,-4.19,;.08,-3.42,;-.69,-2.08,;.85,-2.08,;1.41,-4.19,;2.76,-3.42,;2.76,-1.87,;4.09,-1.1,;5.42,-1.86,;6.91,-1.38,;7.82,-2.63,;9.36,-2.63,;10.13,-1.29,;9.45,.09,;10.55,1.03,;11.96,1.18,;12.47,2.87,;11.3,1.82,;9.8,1.7,;12.03,.4,;11.65,-1.18,;12.63,-.14,;6.91,-3.9,;5.42,-3.42,;4.09,-4.19,)|
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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n/an/a 0.770n/an/an/an/an/an/a



Punjabi University

Curated by ChEMBL


Assay Description
Inhibition of estrone sulfatase in human MCF7 cells using estrone sulphate as substrate

Eur J Med Chem 114: 170-90 (2016)


Article DOI: 10.1016/j.ejmech.2016.02.054
BindingDB Entry DOI: 10.7270/Q26Q2048
More data for this
Ligand-Target Pair
Steryl-sulfatase


(Homo sapiens (Human))		BDBM50136297
PNG
(CHEMBL136112 | Sulfamic acid 2-adamantan-2-ylidene...)
Show SMILES NS(=O)(=O)Oc1ccc2nc(C=C3C4CC5CC(C4)CC3C5)oc2c1 |TLB:21:20:18:15.14.16,THB:21:15:12.20.19:18,16:15:12:17.19.18,16:17:12:15.14.21,11:12:18:15.14.16,(-1.25,-4.19,;.08,-3.42,;-.69,-2.08,;.85,-2.08,;1.41,-4.19,;2.76,-3.42,;2.76,-1.87,;4.09,-1.1,;5.42,-1.86,;6.91,-1.38,;7.82,-2.63,;9.36,-2.63,;10.13,-1.29,;9.45,.09,;10.55,1.03,;11.96,1.18,;12.47,2.87,;11.3,1.82,;9.8,1.7,;12.03,.4,;11.65,-1.18,;12.63,-.14,;6.91,-3.9,;5.42,-3.42,;4.09,-4.19,)|
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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n/an/a 0.770n/an/an/an/an/an/a



Novartis Forschungsinstitut

Curated by ChEMBL


Assay Description
Inhibition of human STS in keratinocytes

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


BindingDB Entry DOI: 10.7270/Q28S4QGH
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 0.800n/an/an/an/an/an/a



CHU de Qu£bec - Research Center

Curated by ChEMBL


Assay Description
Inhibition of steroid sulfatase (unknown origin) expressed in HEK293 cells using [3H] E1S as substrate after 2 hrs by scintillation counting method

Bioorg Med Chem 28: (2020)


Article DOI: 10.1016/j.bmc.2020.115368
BindingDB Entry DOI: 10.7270/Q2V98CNK
More data for this
Ligand-Target Pair
Steryl-sulfatase


(Homo sapiens (Human))		BDBM50380208
PNG
(CHEMBL2011408)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4c3ccc(OS(N)(=O)=O)c4[N+]([O-])=O)[C@@H]1CCC2=O |r|
Show InChI InChI=1S/C18H22N2O6S/c1-18-9-8-11-10-4-6-15(26-27(19,24)25)17(20(22)23)13(10)3-2-12(11)14(18)5-7-16(18)21/h4,6,11-12,14H,2-3,5,7-9H2,1H3,(H2,19,24,25)/t11-,12-,14+,18+/m1/s1
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n/an/a 0.800n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of steroid sulfatase in human placental microsomes using [3H]E1S as substrate after 30 mins by scintillation spectrometry

Bioorg Med Chem 20: 2506-19 (2012)


Article DOI: 10.1016/j.bmc.2012.03.007
BindingDB Entry DOI: 10.7270/Q2XG9S4J
More data for this
Ligand-Target Pair
Steryl-sulfatase


(Homo sapiens (Human))		BDBM50380217
PNG
(CHEMBL364745)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(OS(N)(=O)=O)c(I)cc34)[C@@H]1CCC2=O
Show InChI InChI=1S/C18H22INO4S/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-16(24-25(20,22)23)15(19)9-13(10)11/h8-9,11-12,14H,2-7H2,1H3,(H2,20,22,23)/t11-,12+,14-,18-/m0/s1
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n/an/a 0.810n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of steroid sulfatase in human MCF7 cells using [3H]E1S as substrate after 20 hrs by scintillation spectrometry

Bioorg Med Chem 20: 2506-19 (2012)


Article DOI: 10.1016/j.bmc.2012.03.007
BindingDB Entry DOI: 10.7270/Q2XG9S4J
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 0.830n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of steroid sulfatase in human MCF7 cells using [3H]E1S as substrate after 20 hrs by scintillation spectrometry

Bioorg Med Chem 20: 2506-19 (2012)


Article DOI: 10.1016/j.bmc.2012.03.007
BindingDB Entry DOI: 10.7270/Q2XG9S4J
More data for this
Ligand-Target Pair
Steryl-sulfatase


(Homo sapiens (Human))		BDBM50337121
PNG
(2-chloro-4-(((6-cyanobiphenyl-3-yl)(4H-1,2,4-triaz...)
Show SMILES NS(=O)(=O)Oc1ccc(CN(c2ccc(C#N)c(c2)-c2ccccc2)n2cnnc2)cc1Cl
Show InChI InChI=1S/C22H17ClN6O3S/c23-21-10-16(6-9-22(21)32-33(25,30)31)13-29(28-14-26-27-15-28)19-8-7-18(12-24)20(11-19)17-4-2-1-3-5-17/h1-11,14-15H,13H2,(H2,25,30,31)
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n/an/a 0.830n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of steroid sulfatase in human JEG-3 cells using [6,7-3H]E1S after 1 hr by scintillation spectrometry

ACS Med Chem Lett 2: 243-247 (2011)


Article DOI: 10.1021/ml100273k
BindingDB Entry DOI: 10.7270/Q2X067BN
More data for this
Ligand-Target Pair
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