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Compile Data Set for Download or QSAR

Found 13 hits Enz. Inhib. hit(s) with all data for entry = 50035154   
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))
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 500n/an/an/an/an/an/a



Kingston University

Curated by ChEMBL


Assay Description
Inhibition of estrone sulfatase (ES)


Bioorg Med Chem Lett 11: 2525-8 (2001)


Article DOI: 10.1016/s0960-894x(01)00482-6
BindingDB Entry DOI: 10.7270/Q2CF9QMP
More data for this
Ligand-Target Pair
Steryl-sulfatase


(Homo sapiens (human))
BDBM50097934
PNG
(CHEMBL84380 | Sulfamic acid 4-nonanoyl-phenyl este...)
Show SMILES CCCCCCCCC(=O)c1ccc(OS(N)(=O)=O)cc1
Show InChI InChI=1S/C15H23NO4S/c1-2-3-4-5-6-7-8-15(17)13-9-11-14(12-10-13)20-21(16,18)19/h9-12H,2-8H2,1H3,(H2,16,18,19)
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n/an/a 3.40E+3n/an/an/an/an/an/a



Kingston University

Curated by ChEMBL


Assay Description
Inhibition of estrone sulfatase (ES)


Bioorg Med Chem Lett 11: 2525-8 (2001)


Article DOI: 10.1016/s0960-894x(01)00482-6
BindingDB Entry DOI: 10.7270/Q2CF9QMP
More data for this
Ligand-Target Pair
Steryl-sulfatase


(Homo sapiens (human))
BDBM50097930
PNG
(CHEMBL82860 | Sulfamic acid 4-heptanoyl-phenyl est...)
Show SMILES CCCCCCC(=O)c1ccc(OS(N)(=O)=O)cc1
Show InChI InChI=1S/C13H19NO4S/c1-2-3-4-5-6-13(15)11-7-9-12(10-8-11)18-19(14,16)17/h7-10H,2-6H2,1H3,(H2,14,16,17)
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n/an/a 5.00E+3n/an/an/an/an/an/a



Kingston University

Curated by ChEMBL


Assay Description
Inhibition of estrone sulfatase (ES)


Bioorg Med Chem Lett 11: 2525-8 (2001)


Article DOI: 10.1016/s0960-894x(01)00482-6
BindingDB Entry DOI: 10.7270/Q2CF9QMP
More data for this
Ligand-Target Pair
Steryl-sulfatase


(Homo sapiens (human))
BDBM50097931
PNG
(CHEMBL315712 | Sulfamic acid 4-octanoyl-phenyl est...)
Show SMILES CCCCCCCC(=O)c1ccc(OS(N)(=O)=O)cc1
Show InChI InChI=1S/C14H21NO4S/c1-2-3-4-5-6-7-14(16)12-8-10-13(11-9-12)19-20(15,17)18/h8-11H,2-7H2,1H3,(H2,15,17,18)
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n/an/a 5.60E+3n/an/an/an/an/an/a



Kingston University

Curated by ChEMBL


Assay Description
Inhibition of estrone sulfatase (ES)


Bioorg Med Chem Lett 11: 2525-8 (2001)


Article DOI: 10.1016/s0960-894x(01)00482-6
BindingDB Entry DOI: 10.7270/Q2CF9QMP
More data for this
Ligand-Target Pair
Steryl-sulfatase


(Homo sapiens (human))
BDBM50051829
PNG
(4-methyl-2-oxo-2H-chromen-7-yl sulfamate | CHEMBL1...)
Show SMILES Cc1cc(=O)oc2cc(OS(N)(=O)=O)ccc12
Show InChI InChI=1S/C10H9NO5S/c1-6-4-10(12)15-9-5-7(2-3-8(6)9)16-17(11,13)14/h2-5H,1H3,(H2,11,13,14)
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n/an/a 1.20E+4n/an/an/an/an/an/a



Kingston University

Curated by ChEMBL


Assay Description
Inhibition of estrone sulfatase (ES)


Bioorg Med Chem Lett 11: 2525-8 (2001)


Article DOI: 10.1016/s0960-894x(01)00482-6
BindingDB Entry DOI: 10.7270/Q2CF9QMP
More data for this
Ligand-Target Pair
Steryl-sulfatase


(Homo sapiens (human))
BDBM50097929
PNG
(CHEMBL82470 | Sulfamic acid 4-decanoyl-phenyl este...)
Show SMILES CCCCCCCCCC(=O)c1ccc(OS(N)(=O)=O)cc1
Show InChI InChI=1S/C16H25NO4S/c1-2-3-4-5-6-7-8-9-16(18)14-10-12-15(13-11-14)21-22(17,19)20/h10-13H,2-9H2,1H3,(H2,17,19,20)
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n/an/a 1.30E+4n/an/an/an/an/an/a



Kingston University

Curated by ChEMBL


Assay Description
Inhibition of estrone sulfatase (ES)


Bioorg Med Chem Lett 11: 2525-8 (2001)


Article DOI: 10.1016/s0960-894x(01)00482-6
BindingDB Entry DOI: 10.7270/Q2CF9QMP
More data for this
Ligand-Target Pair
Steryl-sulfatase


(Homo sapiens (human))
BDBM50097927
PNG
(CHEMBL315972 | Sulfamic acid 4-pentanoyl-phenyl es...)
Show SMILES CCCCC(=O)c1ccc(OS(N)(=O)=O)cc1
Show InChI InChI=1S/C11H15NO4S/c1-2-3-4-11(13)9-5-7-10(8-6-9)16-17(12,14)15/h5-8H,2-4H2,1H3,(H2,12,14,15)
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n/an/a 2.09E+4n/an/an/an/an/an/a



Kingston University

Curated by ChEMBL


Assay Description
Inhibition of estrone sulfatase (ES)


Bioorg Med Chem Lett 11: 2525-8 (2001)


Article DOI: 10.1016/s0960-894x(01)00482-6
BindingDB Entry DOI: 10.7270/Q2CF9QMP
More data for this
Ligand-Target Pair
Steryl-sulfatase


(Homo sapiens (human))
BDBM50097928
PNG
(CHEMBL85467 | Sulfamic acid 4-phenylacetyl-phenyl ...)
Show SMILES NS(=O)(=O)Oc1ccc(cc1)C(=O)Cc1ccccc1
Show InChI InChI=1S/C14H13NO4S/c15-20(17,18)19-13-8-6-12(7-9-13)14(16)10-11-4-2-1-3-5-11/h1-9H,10H2,(H2,15,17,18)
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n/an/a 3.30E+4n/an/an/an/an/an/a



Kingston University

Curated by ChEMBL


Assay Description
Inhibition of estrone sulfatase (ES)


Bioorg Med Chem Lett 11: 2525-8 (2001)


Article DOI: 10.1016/s0960-894x(01)00482-6
BindingDB Entry DOI: 10.7270/Q2CF9QMP
More data for this
Ligand-Target Pair
Steryl-sulfatase


(Homo sapiens (human))
BDBM50097926
PNG
(CHEMBL85681 | Sulfamic acid 4-butyryl-phenyl ester)
Show SMILES CCCC(=O)c1ccc(OS(N)(=O)=O)cc1
Show InChI InChI=1S/C10H13NO4S/c1-2-3-10(12)8-4-6-9(7-5-8)15-16(11,13)14/h4-7H,2-3H2,1H3,(H2,11,13,14)
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n/an/a 3.98E+4n/an/an/an/an/an/a



Kingston University

Curated by ChEMBL


Assay Description
Inhibition of estrone sulfatase (ES)


Bioorg Med Chem Lett 11: 2525-8 (2001)


Article DOI: 10.1016/s0960-894x(01)00482-6
BindingDB Entry DOI: 10.7270/Q2CF9QMP
More data for this
Ligand-Target Pair
Steryl-sulfatase


(Homo sapiens (human))
BDBM50097924
PNG
(CHEMBL304708 | Sulfamic acid 4-benzoyl-phenyl este...)
Show SMILES NS(=O)(=O)Oc1ccc(cc1)C(=O)c1ccccc1
Show InChI InChI=1S/C13H11NO4S/c14-19(16,17)18-12-8-6-11(7-9-12)13(15)10-4-2-1-3-5-10/h1-9H,(H2,14,16,17)
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n/an/a 6.30E+4n/an/an/an/an/an/a



Kingston University

Curated by ChEMBL


Assay Description
Inhibition of estrone sulfatase (ES)


Bioorg Med Chem Lett 11: 2525-8 (2001)


Article DOI: 10.1016/s0960-894x(01)00482-6
BindingDB Entry DOI: 10.7270/Q2CF9QMP
More data for this
Ligand-Target Pair
Steryl-sulfatase


(Homo sapiens (human))
BDBM50097925
PNG
(CHEMBL82508 | Sulfamic acid 4-formyl-phenyl ester)
Show SMILES NS(=O)(=O)Oc1ccc(C=O)cc1
Show InChI InChI=1S/C7H7NO4S/c8-13(10,11)12-7-3-1-6(5-9)2-4-7/h1-5H,(H2,8,10,11)
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n/an/a 2.54E+5n/an/an/an/an/an/a



Kingston University

Curated by ChEMBL


Assay Description
Inhibition of estrone sulfatase (ES)


Bioorg Med Chem Lett 11: 2525-8 (2001)


Article DOI: 10.1016/s0960-894x(01)00482-6
BindingDB Entry DOI: 10.7270/Q2CF9QMP
More data for this
Ligand-Target Pair
Steryl-sulfatase


(Homo sapiens (human))
BDBM50097933
PNG
(CHEMBL85468 | Sulfamic acid 4-[(E)-(3-phenyl-acryl...)
Show SMILES NS(=O)(=O)Oc1ccc(cc1)C(=O)\C=C\c1ccccc1
Show InChI InChI=1S/C15H13NO4S/c16-21(18,19)20-14-9-7-13(8-10-14)15(17)11-6-12-4-2-1-3-5-12/h1-11H,(H2,16,18,19)/b11-6+
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n/an/a 2.63E+5n/an/an/an/an/an/a



Kingston University

Curated by ChEMBL


Assay Description
Inhibition of estrone sulfatase (ES)


Bioorg Med Chem Lett 11: 2525-8 (2001)


Article DOI: 10.1016/s0960-894x(01)00482-6
BindingDB Entry DOI: 10.7270/Q2CF9QMP
More data for this
Ligand-Target Pair
Steryl-sulfatase


(Homo sapiens (human))
BDBM50097932
PNG
(CHEMBL85506 | Sulfamic acid 4-acetyl-phenyl ester)
Show SMILES CC(=O)c1ccc(OS(N)(=O)=O)cc1
Show InChI InChI=1S/C8H9NO4S/c1-6(10)7-2-4-8(5-3-7)13-14(9,11)12/h2-5H,1H3,(H2,9,11,12)
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n/an/a 3.02E+5n/an/an/an/an/an/a



Kingston University

Curated by ChEMBL


Assay Description
Inhibition of estrone sulfatase (ES)


Bioorg Med Chem Lett 11: 2525-8 (2001)


Article DOI: 10.1016/s0960-894x(01)00482-6
BindingDB Entry DOI: 10.7270/Q2CF9QMP
More data for this
Ligand-Target Pair