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Compile Data Set for Download or QSAR

Found 23 hits Enz. Inhib. hit(s) with Target = 'Steryl-sulfatase' and Ligand = 'BDBM13058'   
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
Steryl-sulfatase


(Homo sapiens (Human))
BDBM13058
PNG
(6-oxo-6,7,8,9,10,11-hexahydrocyclohepta[c]chromen-...)
Show SMILES NS(=O)(=O)Oc1ccc2c3CCCCCc3c(=O)oc2c1
Show InChI InChI=1S/C14H15NO5S/c15-21(17,18)20-9-6-7-11-10-4-2-1-3-5-12(10)14(16)19-13(11)8-9/h6-8H,1-5H2,(H2,15,17,18)
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Article
PubMed
n/an/a 1.10n/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))
BDBM13058
PNG
(6-oxo-6,7,8,9,10,11-hexahydrocyclohepta[c]chromen-...)
Show SMILES NS(=O)(=O)Oc1ccc2c3CCCCCc3c(=O)oc2c1
Show InChI InChI=1S/C14H15NO5S/c15-21(17,18)20-9-6-7-11-10-4-2-1-3-5-12(10)14(16)19-13(11)8-9/h6-8H,1-5H2,(H2,15,17,18)
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Article
PubMed
n/an/a 1.5n/an/an/an/a7.537



University of Bath



Assay Description
The extent of in vitro inhibition of sulfatase activities was assessed using intact monolayers of JEG-3 cells. Sulfatase activity was measured using ...


J Med Chem 51: 4226-38 (2008)


Article DOI: 10.1021/jm800168s
BindingDB Entry DOI: 10.7270/Q26W98DJ
More data for this
Ligand-Target Pair
Steryl-sulfatase


(Homo sapiens (Human))
BDBM13058
PNG
(6-oxo-6,7,8,9,10,11-hexahydrocyclohepta[c]chromen-...)
Show SMILES NS(=O)(=O)Oc1ccc2c3CCCCCc3c(=O)oc2c1
Show InChI InChI=1S/C14H15NO5S/c15-21(17,18)20-9-6-7-11-10-4-2-1-3-5-12(10)14(16)19-13(11)8-9/h6-8H,1-5H2,(H2,15,17,18)
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n/an/a 1.5n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of steroid sulfatase in human JEG3 cells by scintillation spectrometry


J Med Chem 53: 2155-70 (2010)


Article DOI: 10.1021/jm901705h
BindingDB Entry DOI: 10.7270/Q2959JGF
More data for this
Ligand-Target Pair
Steryl-sulfatase


(Homo sapiens (Human))
BDBM13058
PNG
(6-oxo-6,7,8,9,10,11-hexahydrocyclohepta[c]chromen-...)
Show SMILES NS(=O)(=O)Oc1ccc2c3CCCCCc3c(=O)oc2c1
Show InChI InChI=1S/C14H15NO5S/c15-21(17,18)20-9-6-7-11-10-4-2-1-3-5-12(10)14(16)19-13(11)8-9/h6-8H,1-5H2,(H2,15,17,18)
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n/an/a 1.5n/an/an/an/an/an/a



University of Bath



Assay Description
The extent of in vitro inhibition of sulfatase activities was assessed using intact monolayers of JEG-3 cells. Sulfatase activity was measured using ...


J Med Chem 50: 3540-60 (2007)


Article DOI: 10.1021/jm061462b
BindingDB Entry DOI: 10.7270/Q2348HP4
More data for this
Ligand-Target Pair
Steryl-sulfatase


(Homo sapiens (Human))
BDBM13058
PNG
(6-oxo-6,7,8,9,10,11-hexahydrocyclohepta[c]chromen-...)
Show SMILES NS(=O)(=O)Oc1ccc2c3CCCCCc3c(=O)oc2c1
Show InChI InChI=1S/C14H15NO5S/c15-21(17,18)20-9-6-7-11-10-4-2-1-3-5-12(10)14(16)19-13(11)8-9/h6-8H,1-5H2,(H2,15,17,18)
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Article
PubMed
n/an/a 1.90n/an/an/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Inhibition of STS in human T47D cells preincubated for 1 hr followed by addition of [3H]-E1S/E1S as substrate measured after 24 hrs by HPLC based rad...


J Med Chem 60: 4086-4092 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00062
BindingDB Entry DOI: 10.7270/Q2J968VG
More data for this
Ligand-Target Pair
Steryl-sulfatase


(Homo sapiens (Human))
BDBM13058
PNG
(6-oxo-6,7,8,9,10,11-hexahydrocyclohepta[c]chromen-...)
Show SMILES NS(=O)(=O)Oc1ccc2c3CCCCCc3c(=O)oc2c1
Show InChI InChI=1S/C14H15NO5S/c15-21(17,18)20-9-6-7-11-10-4-2-1-3-5-12(10)14(16)19-13(11)8-9/h6-8H,1-5H2,(H2,15,17,18)
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Article
PubMed
n/an/a 2.10n/an/an/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Irreversible inhibition of STS in human T47D cells preincubated for 2 hrs followed by compound washout and addition of [3H]-E1S/E1S as substrate meas...


J Med Chem 60: 4086-4092 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00062
BindingDB Entry DOI: 10.7270/Q2J968VG
More data for this
Ligand-Target Pair
Steryl-sulfatase


(Homo sapiens (Human))
BDBM13058
PNG
(6-oxo-6,7,8,9,10,11-hexahydrocyclohepta[c]chromen-...)
Show SMILES NS(=O)(=O)Oc1ccc2c3CCCCCc3c(=O)oc2c1
Show InChI InChI=1S/C14H15NO5S/c15-21(17,18)20-9-6-7-11-10-4-2-1-3-5-12(10)14(16)19-13(11)8-9/h6-8H,1-5H2,(H2,15,17,18)
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n/an/a 2.10n/an/an/an/an/an/a



University of Sharjah

Curated by ChEMBL


Assay Description
Inhibition of steroid sulfatase in human JEG3 cells using [3H] E1S as substrate incubated for 20 hrs by scintillation spectrometry analysis


Bioorg Med Chem 28: (2020)


Article DOI: 10.1016/j.bmc.2020.115406
BindingDB Entry DOI: 10.7270/Q2ZG6WSG
More data for this
Ligand-Target Pair
Steryl-sulfatase


(Homo sapiens (Human))
BDBM13058
PNG
(6-oxo-6,7,8,9,10,11-hexahydrocyclohepta[c]chromen-...)
Show SMILES NS(=O)(=O)Oc1ccc2c3CCCCCc3c(=O)oc2c1
Show InChI InChI=1S/C14H15NO5S/c15-21(17,18)20-9-6-7-11-10-4-2-1-3-5-12(10)14(16)19-13(11)8-9/h6-8H,1-5H2,(H2,15,17,18)
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Article
PubMed
n/an/a 2.60n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00589
BindingDB Entry DOI: 10.7270/Q2125XPN
More data for this
Ligand-Target Pair
Steryl-sulfatase


(Homo sapiens (Human))
BDBM13058
PNG
(6-oxo-6,7,8,9,10,11-hexahydrocyclohepta[c]chromen-...)
Show SMILES NS(=O)(=O)Oc1ccc2c3CCCCCc3c(=O)oc2c1
Show InChI InChI=1S/C14H15NO5S/c15-21(17,18)20-9-6-7-11-10-4-2-1-3-5-12(10)14(16)19-13(11)8-9/h6-8H,1-5H2,(H2,15,17,18)
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PubMed
n/an/a 2.70n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00589
BindingDB Entry DOI: 10.7270/Q2125XPN
More data for this
Ligand-Target Pair
Steryl-sulfatase


(Homo sapiens (Human))
BDBM13058
PNG
(6-oxo-6,7,8,9,10,11-hexahydrocyclohepta[c]chromen-...)
Show SMILES NS(=O)(=O)Oc1ccc2c3CCCCCc3c(=O)oc2c1
Show InChI InChI=1S/C14H15NO5S/c15-21(17,18)20-9-6-7-11-10-4-2-1-3-5-12(10)14(16)19-13(11)8-9/h6-8H,1-5H2,(H2,15,17,18)
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Article
PubMed
n/an/a 6.40n/an/an/an/an/an/a



University of Sharjah

Curated by ChEMBL


Assay Description
Inhibition of steroid sulfatase in human JEG3 cell lysates using [3H] E1S as substrate after 1 hr by scintillation spectrometry analysis


Bioorg Med Chem 28: (2020)


Article DOI: 10.1016/j.bmc.2020.115406
BindingDB Entry DOI: 10.7270/Q2ZG6WSG
More data for this
Ligand-Target Pair
Steryl-sulfatase


(Homo sapiens (Human))
BDBM13058
PNG
(6-oxo-6,7,8,9,10,11-hexahydrocyclohepta[c]chromen-...)
Show SMILES NS(=O)(=O)Oc1ccc2c3CCCCCc3c(=O)oc2c1
Show InChI InChI=1S/C14H15NO5S/c15-21(17,18)20-9-6-7-11-10-4-2-1-3-5-12(10)14(16)19-13(11)8-9/h6-8H,1-5H2,(H2,15,17,18)
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PubMed
n/an/a 8n/an/an/an/an/an/a



St. Maryamppound39s Hospital



Assay Description
The extent of in vitro inhibition of sulfatase activities was assessed using intact monolayers of JEG-3 cells. Sulfatase activity was measured using ...


Biochem Biophys Res Commun 305: 909-14 (2003)


Article DOI: 10.1016/s0006-291x(03)00865-9
BindingDB Entry DOI: 10.7270/Q2TD9VKK
More data for this
Ligand-Target Pair
Steryl-sulfatase


(Homo sapiens (Human))
BDBM13058
PNG
(6-oxo-6,7,8,9,10,11-hexahydrocyclohepta[c]chromen-...)
Show SMILES NS(=O)(=O)Oc1ccc2c3CCCCCc3c(=O)oc2c1
Show InChI InChI=1S/C14H15NO5S/c15-21(17,18)20-9-6-7-11-10-4-2-1-3-5-12(10)14(16)19-13(11)8-9/h6-8H,1-5H2,(H2,15,17,18)
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PubMed
n/an/a 8n/an/an/an/an/an/a



P.C. Jabin Science College

Curated by ChEMBL


Assay Description
Inhibition of steroid sulfatase (unknown origin)


Eur J Med Chem 74: 225-33 (2014)


Article DOI: 10.1016/j.ejmech.2013.12.061
BindingDB Entry DOI: 10.7270/Q20866SF
More data for this
Ligand-Target Pair
Steryl-sulfatase


(Homo sapiens (Human))
BDBM13058
PNG
(6-oxo-6,7,8,9,10,11-hexahydrocyclohepta[c]chromen-...)
Show SMILES NS(=O)(=O)Oc1ccc2c3CCCCCc3c(=O)oc2c1
Show InChI InChI=1S/C14H15NO5S/c15-21(17,18)20-9-6-7-11-10-4-2-1-3-5-12(10)14(16)19-13(11)8-9/h6-8H,1-5H2,(H2,15,17,18)
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n/an/a 8n/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))
BDBM13058
PNG
(6-oxo-6,7,8,9,10,11-hexahydrocyclohepta[c]chromen-...)
Show SMILES NS(=O)(=O)Oc1ccc2c3CCCCCc3c(=O)oc2c1
Show InChI InChI=1S/C14H15NO5S/c15-21(17,18)20-9-6-7-11-10-4-2-1-3-5-12(10)14(16)19-13(11)8-9/h6-8H,1-5H2,(H2,15,17,18)
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n/an/a 8n/an/an/an/an/an/a


TBA

Assay Description
Inhibitory activity to dihydrofolate reductase in Escherichia coli


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


(Homo sapiens (Human))
BDBM13058
PNG
(6-oxo-6,7,8,9,10,11-hexahydrocyclohepta[c]chromen-...)
Show SMILES NS(=O)(=O)Oc1ccc2c3CCCCCc3c(=O)oc2c1
Show InChI InChI=1S/C14H15NO5S/c15-21(17,18)20-9-6-7-11-10-4-2-1-3-5-12(10)14(16)19-13(11)8-9/h6-8H,1-5H2,(H2,15,17,18)
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Article
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n/an/a 8n/an/an/an/an/an/a



Punjabi University

Curated by ChEMBL


Assay Description
Inhibition of placental microsomal estrone sulfatase (unknown origin) using [3H]-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))
BDBM13058
PNG
(6-oxo-6,7,8,9,10,11-hexahydrocyclohepta[c]chromen-...)
Show SMILES NS(=O)(=O)Oc1ccc2c3CCCCCc3c(=O)oc2c1
Show InChI InChI=1S/C14H15NO5S/c15-21(17,18)20-9-6-7-11-10-4-2-1-3-5-12(10)14(16)19-13(11)8-9/h6-8H,1-5H2,(H2,15,17,18)
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n/an/a 8n/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))
BDBM13058
PNG
(6-oxo-6,7,8,9,10,11-hexahydrocyclohepta[c]chromen-...)
Show SMILES NS(=O)(=O)Oc1ccc2c3CCCCCc3c(=O)oc2c1
Show InChI InChI=1S/C14H15NO5S/c15-21(17,18)20-9-6-7-11-10-4-2-1-3-5-12(10)14(16)19-13(11)8-9/h6-8H,1-5H2,(H2,15,17,18)
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n/an/a 15n/an/an/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Inhibition of human placental microsomal STS assessed as formation of E1 preincubated for 30 mins followed by addition of E1S as substrate measured a...


J Med Chem 60: 4086-4092 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00062
BindingDB Entry DOI: 10.7270/Q2J968VG
More data for this
Ligand-Target Pair
Steryl-sulfatase


(Homo sapiens (Human))
BDBM13058
PNG
(6-oxo-6,7,8,9,10,11-hexahydrocyclohepta[c]chromen-...)
Show SMILES NS(=O)(=O)Oc1ccc2c3CCCCCc3c(=O)oc2c1
Show InChI InChI=1S/C14H15NO5S/c15-21(17,18)20-9-6-7-11-10-4-2-1-3-5-12(10)14(16)19-13(11)8-9/h6-8H,1-5H2,(H2,15,17,18)
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n/an/a 210n/an/an/an/an/an/a



Kingston University

Curated by ChEMBL


Assay Description
Inhibition of estrone sulfatase


Bioorg Med Chem Lett 14: 605-9 (2004)


BindingDB Entry DOI: 10.7270/Q2H132K6
More data for this
Ligand-Target Pair
Steryl-sulfatase


(Homo sapiens (Human))
BDBM13058
PNG
(6-oxo-6,7,8,9,10,11-hexahydrocyclohepta[c]chromen-...)
Show SMILES NS(=O)(=O)Oc1ccc2c3CCCCCc3c(=O)oc2c1
Show InChI InChI=1S/C14H15NO5S/c15-21(17,18)20-9-6-7-11-10-4-2-1-3-5-12(10)14(16)19-13(11)8-9/h6-8H,1-5H2,(H2,15,17,18)
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n/an/a 210n/an/an/an/an/an/a



Kingston University

Curated by ChEMBL


Assay Description
Compound was evaluated for its inhibitory activity against estrone sulfatase enzyme


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))
BDBM13058
PNG
(6-oxo-6,7,8,9,10,11-hexahydrocyclohepta[c]chromen-...)
Show SMILES NS(=O)(=O)Oc1ccc2c3CCCCCc3c(=O)oc2c1
Show InChI InChI=1S/C14H15NO5S/c15-21(17,18)20-9-6-7-11-10-4-2-1-3-5-12(10)14(16)19-13(11)8-9/h6-8H,1-5H2,(H2,15,17,18)
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n/an/a 350n/an/an/an/an/an/a



University of Waterloo

Curated by ChEMBL


Assay Description
Irreversible inhibition of steroid sulfatase in human intact MCF7 cells


Bioorg Med Chem 20: 1535-44 (2012)


Article DOI: 10.1016/j.bmc.2011.12.036
BindingDB Entry DOI: 10.7270/Q2CJ8DZ3
More data for this
Ligand-Target Pair
Steryl-sulfatase


(Homo sapiens (Human))
BDBM13058
PNG
(6-oxo-6,7,8,9,10,11-hexahydrocyclohepta[c]chromen-...)
Show SMILES NS(=O)(=O)Oc1ccc2c3CCCCCc3c(=O)oc2c1
Show InChI InChI=1S/C14H15NO5S/c15-21(17,18)20-9-6-7-11-10-4-2-1-3-5-12(10)14(16)19-13(11)8-9/h6-8H,1-5H2,(H2,15,17,18)
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n/an/a 350n/an/an/an/an/an/a



University of Waterloo

Curated by ChEMBL


Assay Description
Inhibition of steroid sulfatase in human intact MCF7 cells


Bioorg Med Chem 19: 5999-6005 (2011)


Article DOI: 10.1016/j.bmc.2011.08.046
BindingDB Entry DOI: 10.7270/Q2FX79VJ
More data for this
Ligand-Target Pair
Steryl-sulfatase


(Homo sapiens (Human))
BDBM13058
PNG
(6-oxo-6,7,8,9,10,11-hexahydrocyclohepta[c]chromen-...)
Show SMILES NS(=O)(=O)Oc1ccc2c3CCCCCc3c(=O)oc2c1
Show InChI InChI=1S/C14H15NO5S/c15-21(17,18)20-9-6-7-11-10-4-2-1-3-5-12(10)14(16)19-13(11)8-9/h6-8H,1-5H2,(H2,15,17,18)
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n/an/a 421n/an/an/an/an/an/a



University of Sharjah

Curated by ChEMBL


Assay Description
Inhibition of steroid sulfatase in human JEG-3 cells assessed as [14C]-Estrone formation using [3H]E1S as substrate


Bioorg Med Chem 24: 2762-7 (2016)


Article DOI: 10.1016/j.bmc.2016.04.040
BindingDB Entry DOI: 10.7270/Q2XD13KC
More data for this
Ligand-Target Pair
Steryl-sulfatase


(Homo sapiens (Human))
BDBM13058
PNG
(6-oxo-6,7,8,9,10,11-hexahydrocyclohepta[c]chromen-...)
Show SMILES NS(=O)(=O)Oc1ccc2c3CCCCCc3c(=O)oc2c1
Show InChI InChI=1S/C14H15NO5S/c15-21(17,18)20-9-6-7-11-10-4-2-1-3-5-12(10)14(16)19-13(11)8-9/h6-8H,1-5H2,(H2,15,17,18)
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n/an/a 2.60E+3n/an/an/an/an/an/a



Institute for Natural Products Research and Infection Biology

Curated by ChEMBL


Assay Description
Inhibition of Estrone sulfatase in human placental microsome


J Med Chem 50: 3661-6 (2007)


Article DOI: 10.1021/jm0611657
BindingDB Entry DOI: 10.7270/Q2VD6Z45
More data for this
Ligand-Target Pair