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PubMed code 14684318

Compile data set for download or QSAR
Found 8 hits of Enzyme Inhibition Constant Data   
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))
BDBM50223216
PNG
(CHEMBL3348562)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(ccc34)C(F)(F)C3N=NN=N3)[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/h3,5,10,14-16,18H,2,4,6-9H2,1H3/t14-,15-,16+,19+/m1/s1
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PubMed
1.60E+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)


Article DOI: 10.1016/j.bmcl.2003.09.089
BindingDB Entry DOI: 10.7270/Q28K79NV
More data for this
Ligand-Target Pair
Steryl-sulfatase


(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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PubMed
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)


Article DOI: 10.1016/j.bmcl.2003.09.089
BindingDB Entry DOI: 10.7270/Q28K79NV
More data for this
Ligand-Target Pair
Steryl-sulfatase


(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)


Article DOI: 10.1016/j.bmcl.2003.09.089
BindingDB Entry DOI: 10.7270/Q28K79NV
More data for this
Ligand-Target Pair
Steryl-sulfatase


(Homo sapiens (human))
BDBM50366524
PNG
(ESTRONE | ESTROPIPATE | Estrone 3-sulfate | Estron...)
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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Article
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)


Article DOI: 10.1016/j.bmcl.2003.09.089
BindingDB Entry DOI: 10.7270/Q28K79NV
More data for this
Ligand-Target Pair
Steryl-sulfatase


(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)


Article DOI: 10.1016/j.bmcl.2003.09.089
BindingDB Entry DOI: 10.7270/Q28K79NV
More data for this
Ligand-Target Pair
Steryl-sulfatase


(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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PubMed
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)


Article DOI: 10.1016/j.bmcl.2003.09.089
BindingDB Entry DOI: 10.7270/Q28K79NV
More data for this
Ligand-Target Pair
Steryl-sulfatase


(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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UniChem

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Article
PubMed
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)


Article DOI: 10.1016/j.bmcl.2003.09.089
BindingDB Entry DOI: 10.7270/Q28K79NV
More data for this
Ligand-Target Pair
Steryl-sulfatase


(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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UniChem

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Article
PubMed
6.00E+5n/an/an/an/an/an/an/an/a



University of Waterloo

Curated by ChEMBL


Assay Description
Inhibitory activity against steroid sulfatase (STS) using methodology of Li et al.


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


Article DOI: 10.1016/j.bmcl.2003.09.089
BindingDB Entry DOI: 10.7270/Q28K79NV
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%