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Compile Data Set for Download or QSAR

Found 94 hits Enz. Inhib. hit(s) with all data for entry = 50047459   
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))		BDBM50168215
PNG
(CHEMBL3804916)
Show SMILES [H][C@@]12CC[C@@](O)(Cc3ccccc3)[C@@]1(C)CC[C@]1([H])c3ccc(cc3CC[C@@]21[H])B(O)O |r|
Show InChI InChI=1S/C25H31BO3/c1-24-13-11-21-20-10-8-19(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/h2-6,8,10,15,21-23,27-29H,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



Punjabi University

Curated by ChEMBL


Assay Description
Reversible inhibition of human estrone sulfatase using 4-methylumbelliferyl sulfate as substrate by fluorimetric 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))		BDBM50112876
PNG
(3-((N-cyclohexyl-aminocarbonoyl)hydrazono]methyl)-...)
Show SMILES COc1c2CCc3cc(C=NNC(=O)NC4CCCCC4)c(C(O)=O)c(O)c3-c2c(O)c2C(=O)c3cc(O)c(C)c(O)c3C(=O)c12 |w:10.10|
Show InChI InChI=1S/C33H31N3O10/c1-13-19(37)11-18-23(26(13)38)30(42)25-24(27(18)39)29(41)22-17(31(25)46-2)9-8-14-10-15(21(32(43)44)28(40)20(14)22)12-34-36-33(45)35-16-6-4-3-5-7-16/h10-12,16,37-38,40-41H,3-9H2,1-2H3,(H,43,44)(H2,35,36,45)
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 350n/an/an/an/an/an/an/an/a



Punjabi University

Curated by ChEMBL


Assay Description
Non-competitive inhibition of human placental microsomal estrone sulfatase using [3H]E1S as substrate incubated for 20 mins by Lineweaver-Burk plot a...

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))		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 |TLB:21:20:23:15.16.17,21:16:23:22.20.19,17:18:22:15.16.21,THB:17:16:22:23.18.19|
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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 500n/an/an/an/an/an/an/an/a



Punjabi University

Curated by ChEMBL


Assay Description
Reversible inhibition of recombinant human estrone sulfatase using 4-methylumbelliferyl sulfate as substrate by Hanes plot analysis

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))		BDBM50168258
PNG
(CHEMBL3805369)
Show SMILES [H][C@]12CC[C@]([H])(CC(C1)C(=O)OCc1ccccc1)N2NC(=O)NS(=O)(=O)c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C22H24ClN3O5S/c23-17-6-10-20(11-7-17)32(29,30)25-22(28)24-26-18-8-9-19(26)13-16(12-18)21(27)31-14-15-4-2-1-3-5-15/h1-7,10-11,16,18-19H,8-9,12-14H2,(H2,24,25,28)/t16?,18-,19+
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 890n/an/an/an/an/an/an/an/a



Punjabi University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human estrone sulfatase expressed in CHO cells using 4-methylumbelliferyl sulfate as substrate by Hanes plot analysis

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))		BDBM50168216
PNG
(CHEMBL3806006)
Show SMILES [H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])c3ccc(cc3CC[C@@]21[H])B(O)O |r|
Show InChI InChI=1S/C18H23BO3/c1-18-9-8-14-13-5-3-12(19(21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,21-22H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1
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 2.80E+3n/an/an/an/an/an/an/an/a



Punjabi University

Curated by ChEMBL


Assay Description
Reversible inhibition of human estrone sulfatase using 4-methylumbelliferyl sulfate as substrate by fluorimetric 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))		BDBM50168214
PNG
(CHEMBL3806064)
Show SMILES [H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])c3ccc(cc3CC[C@@]21[H])C(F)(F)S(=O)(=O)CC=C |r|
Show InChI InChI=1S/C22H26F2O3S/c1-3-12-28(26,27)22(23,24)15-5-7-16-14(13-15)4-6-18-17(16)10-11-21(2)19(18)8-9-20(21)25/h3,5,7,13,17-19H,1,4,6,8-12H2,2H3/t17-,18-,19+,21+/m1/s1
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 8.20E+4n/an/an/an/an/an/an/an/a



Punjabi University

Curated by ChEMBL


Assay Description
Reversible inhibition of estrone sulfatase (unknown origin) using 4-methylumbelliferyl sulfate as substrate by Lineweaver-Burk plot analysis

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))		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))		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))		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



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))		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))		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))		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))		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))		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 0.900n/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))		BDBM50121065
PNG
(CHEMBL3622012)
Show SMILES NS(=O)(=O)Oc1ccc2c3CCCCCCCCc3c(=O)oc2c1
Show InChI InChI=1S/C17H21NO5S/c18-24(20,21)23-12-9-10-14-13-7-5-3-1-2-4-6-8-15(13)17(19)22-16(14)11-12/h9-11H,1-8H2,(H2,18,20,21)
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n/an/a 1n/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))		BDBM50121113
PNG
(CHEMBL3622018)
Show SMILES [H][C@]12CC[C@]3(C)C(=O)NC(=O)C[C@@]3([H])[C@]1([H])CCc1cc(OS(N)(=O)=O)ccc21 |r|
Show InChI InChI=1S/C18H22N2O5S/c1-18-7-6-13-12-5-3-11(25-26(19,23)24)8-10(12)2-4-14(13)15(18)9-16(21)20-17(18)22/h3,5,8,13-15H,2,4,6-7,9H2,1H3,(H2,19,23,24)(H,20,21,22)/t13-,14-,15+,18+/m1/s1
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n/an/a 1n/an/an/an/an/an/a



Punjabi University

Curated by ChEMBL


Assay Description
Inhibition of human placental microsomal estrone sulfatase using [3H]E1S as substrate incubated for 30 mins

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))		BDBM50121116
PNG
(CHEMBL3622021)
Show SMILES [H][C@]12CC[C@]3(C)C(=O)N(CCC)C(=O)C[C@@]3([H])[C@]1([H])CCc1cc(OS(N)(=O)=O)ccc21 |r|
Show InChI InChI=1S/C21H28N2O5S/c1-3-10-23-19(24)12-18-17-6-4-13-11-14(28-29(22,26)27)5-7-15(13)16(17)8-9-21(18,2)20(23)25/h5,7,11,16-18H,3-4,6,8-10,12H2,1-2H3,(H2,22,26,27)/t16-,17-,18+,21+/m1/s1
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n/an/a 1n/an/an/an/an/an/a



Punjabi University

Curated by ChEMBL


Assay Description
Inhibition of human placental microsomal estrone sulfatase using [3H]E1S as substrate incubated for 30 mins

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))		BDBM50121117
PNG
(CHEMBL3622022)
Show SMILES [H][C@]12CC[C@]3(C)C(=O)N(CCCC)C(=O)C[C@@]3([H])[C@]1([H])CCc1cc(OS(N)(=O)=O)ccc21 |r|
Show InChI InChI=1S/C22H30N2O5S/c1-3-4-11-24-20(25)13-19-18-7-5-14-12-15(29-30(23,27)28)6-8-16(14)17(18)9-10-22(19,2)21(24)26/h6,8,12,17-19H,3-5,7,9-11,13H2,1-2H3,(H2,23,27,28)/t17-,18-,19+,22+/m1/s1
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n/an/a 1n/an/an/an/an/an/a



Punjabi University

Curated by ChEMBL


Assay Description
Inhibition of human placental microsomal estrone sulfatase using [3H]E1S as substrate incubated for 30 mins

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))		BDBM50121192
PNG
(CHEMBL1235380)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(OS(N)(=O)=O)ccc34)[C@@H]1CC(=O)N(Cc1cccnc1)C2=O |r|
Show InChI InChI=1S/C24H27N3O5S/c1-24-9-8-19-18-7-5-17(32-33(25,30)31)11-16(18)4-6-20(19)21(24)12-22(28)27(23(24)29)14-15-3-2-10-26-13-15/h2-3,5,7,10-11,13,19-21H,4,6,8-9,12,14H2,1H3,(H2,25,30,31)/t19-,20-,21+,24+/m1/s1
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n/an/a 1n/an/an/an/an/an/a



Punjabi University

Curated by ChEMBL


Assay Description
Inhibition of human placental microsomal estrone sulfatase using [3H]E1S as substrate incubated for 30 mins

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))		BDBM50121195
PNG
(CHEMBL3622028)
Show SMILES [H][C@]12CC[C@]3(C)C(=O)N(CC=C)C(=O)C[C@@]3([H])[C@]1([H])CCc1cc(OS(N)(=O)=O)ccc21 |r|
Show InChI InChI=1S/C21H26N2O5S/c1-3-10-23-19(24)12-18-17-6-4-13-11-14(28-29(22,26)27)5-7-15(13)16(17)8-9-21(18,2)20(23)25/h3,5,7,11,16-18H,1,4,6,8-10,12H2,2H3,(H2,22,26,27)/t16-,17-,18+,21+/m1/s1
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n/an/a 1n/an/an/an/an/an/a



Punjabi University

Curated by ChEMBL


Assay Description
Inhibition of human placental microsomal estrone sulfatase using [3H]E1S as substrate incubated for 30 mins

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))		BDBM50121193
PNG
(CHEMBL3622026)
Show SMILES [H][C@]12CC[C@]3(C)C(=O)N(Cc4ccc(cc4)C(C)(C)C)C(=O)C[C@@]3([H])[C@]1([H])CCc1cc(OS(N)(=O)=O)ccc21 |r|
Show InChI InChI=1S/C29H36N2O5S/c1-28(2,3)20-8-5-18(6-9-20)17-31-26(32)16-25-24-11-7-19-15-21(36-37(30,34)35)10-12-22(19)23(24)13-14-29(25,4)27(31)33/h5-6,8-10,12,15,23-25H,7,11,13-14,16-17H2,1-4H3,(H2,30,34,35)/t23-,24-,25+,29+/m1/s1
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n/an/a 1n/an/an/an/an/an/a



Punjabi University

Curated by ChEMBL


Assay Description
Inhibition of human placental microsomal estrone sulfatase using [3H]E1S as substrate incubated for 30 mins

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))		BDBM50121194
PNG
(CHEMBL3622027)
Show SMILES [H][C@]12CC[C@]3(C)C(=O)N(Cc4ccccc4)C(=O)C[C@@]3([H])[C@]1([H])CCc1cc(OS(N)(=O)=O)ccc21 |r|
Show InChI InChI=1S/C25H28N2O5S/c1-25-12-11-20-19-10-8-18(32-33(26,30)31)13-17(19)7-9-21(20)22(25)14-23(28)27(24(25)29)15-16-5-3-2-4-6-16/h2-6,8,10,13,20-22H,7,9,11-12,14-15H2,1H3,(H2,26,30,31)/t20-,21-,22+,25+/m1/s1
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n/an/a 1n/an/an/an/an/an/a



Punjabi University

Curated by ChEMBL


Assay Description
Inhibition of human placental microsomal estrone sulfatase using [3H]E1S as substrate incubated for 30 mins

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))		BDBM50121174
PNG
(CHEMBL3622024)
Show SMILES [H][C@]12CC[C@]3(C)C(=O)N(CCCCBr)C(=O)C[C@@]3([H])[C@]1([H])CCc1cc(OS(N)(=O)=O)ccc21 |r|
Show InChI InChI=1S/C22H29BrN2O5S/c1-22-9-8-17-16-7-5-15(30-31(24,28)29)12-14(16)4-6-18(17)19(22)13-20(26)25(21(22)27)11-3-2-10-23/h5,7,12,17-19H,2-4,6,8-11,13H2,1H3,(H2,24,28,29)/t17-,18-,19+,22+/m1/s1
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n/an/a 1n/an/an/an/an/an/a



Punjabi University

Curated by ChEMBL


Assay Description
Inhibition of human placental microsomal estrone sulfatase using [3H]E1S as substrate incubated for 30 mins

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))		BDBM50121119
PNG
(CHEMBL3622023)
Show SMILES [H][C@]12CC[C@]3(C)C(=O)N(CCCCCC)C(=O)C[C@@]3([H])[C@]1([H])CCc1cc(OS(N)(=O)=O)ccc21 |r|
Show InChI InChI=1S/C24H34N2O5S/c1-3-4-5-6-13-26-22(27)15-21-20-9-7-16-14-17(31-32(25,29)30)8-10-18(16)19(20)11-12-24(21,2)23(26)28/h8,10,14,19-21H,3-7,9,11-13,15H2,1-2H3,(H2,25,29,30)/t19-,20-,21+,24+/m1/s1
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n/an/a 1n/an/an/an/an/an/a



Punjabi University

Curated by ChEMBL


Assay Description
Inhibition of human placental microsomal estrone sulfatase using [3H]E1S as substrate incubated for 30 mins

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))		BDBM50121118
PNG
(CHEMBL3621214)
Show SMILES [H][C@]12CC[C@]3(C)C(=O)N(CCCCC)C(=O)C[C@@]3([H])[C@]1([H])CCc1cc(OS(N)(=O)=O)ccc21 |r|
Show InChI InChI=1S/C23H32N2O5S/c1-3-4-5-12-25-21(26)14-20-19-8-6-15-13-16(30-31(24,28)29)7-9-17(15)18(19)10-11-23(20,2)22(25)27/h7,9,13,18-20H,3-6,8,10-12,14H2,1-2H3,(H2,24,28,29)/t18-,19-,20+,23+/m1/s1
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n/an/a 1n/an/an/an/an/an/a



Punjabi University

Curated by ChEMBL


Assay Description
Inhibition of human placental microsomal estrone sulfatase using [3H]E1S as substrate incubated for 30 mins

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 1.40n/an/an/an/an/an/a



Punjabi University

Curated by ChEMBL


Assay Description
Inhibition of estrone sulfatase (unknown origin) transfected in HEK293 cells using [3H]E1S as substrate incubated for 2 hrs by liquid scintillation c...

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))		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 1.60n/an/an/an/an/an/a



Punjabi University

Curated by ChEMBL


Assay Description
Inhibition of estrone sulfatase (unknown origin) transfected in HEK293 cells using [3H]E1S as substrate incubated for 2 hrs by liquid scintillation c...

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 2.30n/an/an/an/an/an/a



Punjabi University

Curated by ChEMBL


Assay Description
Inhibition of estrone sulfatase in human skin fibroblasts 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))		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 3.20n/an/an/an/an/an/a



Punjabi University

Curated by ChEMBL


Assay Description
Inhibition of estrone sulfatase in human JEG-3 cells using [3H]-estrone sulphate as substrate incubated for 4 hrs by liquid scintillation counting me...

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



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))		BDBM50168220
PNG
(CHEMBL3805984)
Show SMILES [H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])c3cc4CNS(=O)(=O)Oc4cc3CC[C@@]21[H] |r|
Show InChI InChI=1S/C19H23NO4S/c1-19-7-6-13-14(16(19)4-5-18(19)21)3-2-11-9-17-12(8-15(11)13)10-20-25(22,23)24-17/h8-9,13-14,16,20H,2-7,10H2,1H3/t13-,14+,16-,19-/m0/s1
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n/an/a 9n/an/an/an/an/an/a



Punjabi University

Curated by ChEMBL


Assay Description
Inhibition of estrone sulfatase in human MCF7 cells using [3H]E1S as substrate incubated for 24 hrs by scintillation counting method

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))		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 9.10n/an/an/an/an/an/a



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))		BDBM50121059
PNG
(CHEMBL3622030)
Show SMILES CC\C(=C(\CC)c1ccc(OS(N)(=O)=O)cc1)c1ccc(OS(N)(=O)=O)cc1
Show InChI InChI=1S/C18H22N2O6S2/c1-3-17(13-5-9-15(10-6-13)25-27(19,21)22)18(4-2)14-7-11-16(12-8-14)26-28(20,23)24/h5-12H,3-4H2,1-2H3,(H2,19,21,22)(H2,20,23,24)/b18-17+
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n/an/a 10n/an/an/an/an/an/a



Punjabi University

Curated by ChEMBL


Assay Description
Inhibition of estrone sulfatase in human MCF7 cells

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))		BDBM50366532
PNG
(CHEMBL518966)
Show SMILES CC(C)(C)c1ccc(C[C@]2(O)CC[C@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@]23C)cc1
Show InChI InChI=1S/C29H38O2/c1-27(2,3)21-8-5-19(6-9-21)18-29(31)16-14-26-25-11-7-20-17-22(30)10-12-23(20)24(25)13-15-28(26,29)4/h5-6,8-10,12,17,24-26,30-31H,7,11,13-16,18H2,1-4H3/t24-,25-,26+,28+,29-/m1/s1
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n/an/a 12n/an/an/an/an/an/a



Punjabi University

Curated by ChEMBL


Assay Description
Inhibition of estrone sulfatase (unknown origin) transfected in HEK293 cells using [3H]E1S as substrate incubated for 2 hrs by liquid scintillation c...

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))		BDBM50168224
PNG
(CHEMBL3805967)
Show SMILES [H][C@@]12CC[C@@](O)(Cc3ccc(cc3)C(C)(C)C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2CC(CC[C@]12C)OS(N)(=O)=O |r,t:29|
Show InChI InChI=1S/C30H45NO4S/c1-27(2,3)21-8-6-20(7-9-21)19-30(32)17-14-26-24-11-10-22-18-23(35-36(31,33)34)12-15-28(22,4)25(24)13-16-29(26,30)5/h6-10,23-26,32H,11-19H2,1-5H3,(H2,31,33,34)/t23?,24-,25+,26+,28+,29+,30-/m1/s1
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n/an/a 14n/an/an/an/an/an/a



Punjabi University

Curated by ChEMBL


Assay Description
Inhibition of estrone sulfatase (unknown origin) transfected in HEK293 cells using [3H]E1S as substrate incubated for 2 hrs by liquid scintillation c...

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))		BDBM50168221
PNG
(CHEMBL3805064)
Show SMILES [H][C@@]12CC[C@@](O)(Cc3ccc(cc3)-c3ccccc3C(F)(F)F)[C@@]1(C)CC[C@]1([H])c3ccc(O)cc3CC[C@@]21[H] |r|
Show InChI InChI=1S/C32H33F3O2/c1-30-16-14-26-24-13-11-23(36)18-22(24)10-12-27(26)28(30)15-17-31(30,37)19-20-6-8-21(9-7-20)25-4-2-3-5-29(25)32(33,34)35/h2-9,11,13,18,26-28,36-37H,10,12,14-17,19H2,1H3/t26-,27-,28+,30+,31-/m1/s1
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n/an/a 21n/an/an/an/an/an/a



Punjabi University

Curated by ChEMBL


Assay Description
Inhibition of estrone sulfatase (unknown origin) transfected in HEK293 cells using [3H]E1S as substrate incubated for 2 hrs by liquid scintillation c...

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))		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 25n/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))		BDBM50168231
PNG
(CHEMBL3806175)
Show SMILES [H][C@@]12CC[C@@](O)(Cc3cccc(Oc4ccccc4)c3)[C@@]1(C)CC[C@]1([H])c3ccc(OS(N)(=O)=O)cc3CC[C@@]21[H] |r|
Show InChI InChI=1S/C31H35NO5S/c1-30-16-14-27-26-13-11-25(37-38(32,34)35)19-22(26)10-12-28(27)29(30)15-17-31(30,33)20-21-6-5-9-24(18-21)36-23-7-3-2-4-8-23/h2-9,11,13,18-19,27-29,33H,10,12,14-17,20H2,1H3,(H2,32,34,35)/t27-,28-,29+,30+,31-/m1/s1
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n/an/a 30n/an/an/an/an/an/a



Punjabi University

Curated by ChEMBL


Assay Description
Inhibition of estrone sulfatase in human JEG-3 cells using [3H]-estrone sulphate as substrate incubated for 1 hr by liquid scintillation counting met...

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))		BDBM50168230
PNG
(CHEMBL3805387)
Show SMILES [H][C@@]12CC[C@@](O)(Cc3ccc(OCc4ccccc4)cc3)[C@@]1(C)CC[C@]1([H])c3ccc(OS(N)(=O)=O)cc3CC[C@@]21[H] |r|
Show InChI InChI=1S/C32H37NO5S/c1-31-17-15-28-27-14-12-26(38-39(33,35)36)19-24(27)9-13-29(28)30(31)16-18-32(31,34)20-22-7-10-25(11-8-22)37-21-23-5-3-2-4-6-23/h2-8,10-12,14,19,28-30,34H,9,13,15-18,20-21H2,1H3,(H2,33,35,36)/t28-,29-,30+,31+,32-/m1/s1
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n/an/a 30n/an/an/an/an/an/a



Punjabi University

Curated by ChEMBL


Assay Description
Inhibition of estrone sulfatase in human JEG-3 cells using [3H]-estrone sulphate as substrate incubated for 1 hr by liquid scintillation counting met...

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))		BDBM50168229
PNG
(CHEMBL3806088)
Show SMILES [H][C@@]12CC[C@@](O)(Cc3ccc(O)cc3)[C@@]1(C)CC[C@]1([H])c3ccc(OS(N)(=O)=O)cc3CC[C@@]21[H] |r|
Show InChI InChI=1S/C25H31NO5S/c1-24-12-10-21-20-9-7-19(31-32(26,29)30)14-17(20)4-8-22(21)23(24)11-13-25(24,28)15-16-2-5-18(27)6-3-16/h2-3,5-7,9,14,21-23,27-28H,4,8,10-13,15H2,1H3,(H2,26,29,30)/t21-,22-,23+,24+,25-/m1/s1
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n/an/a 30n/an/an/an/an/an/a



Punjabi University

Curated by ChEMBL


Assay Description
Inhibition of estrone sulfatase in human JEG-3 cells using [3H]-estrone sulphate as substrate incubated for 1 hr by liquid scintillation counting met...

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))		BDBM50168233
PNG
(CHEMBL3805071)
Show SMILES [H][C@@]12CC[C@@](O)(Cc3ccc(OC)c(OC)c3OC)[C@@]1(C)CC[C@]1([H])c3ccc(OS(N)(=O)=O)cc3CC[C@@]21[H] |r|
Show InChI InChI=1S/C28H37NO7S/c1-27-13-11-21-20-9-7-19(36-37(29,31)32)15-17(20)5-8-22(21)23(27)12-14-28(27,30)16-18-6-10-24(33-2)26(35-4)25(18)34-3/h6-7,9-10,15,21-23,30H,5,8,11-14,16H2,1-4H3,(H2,29,31,32)/t21-,22-,23+,27+,28-/m1/s1
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n/an/a 30n/an/an/an/an/an/a



Punjabi University

Curated by ChEMBL


Assay Description
Inhibition of estrone sulfatase in human JEG-3 cells using [3H]-estrone sulphate as substrate incubated for 1 hr by liquid scintillation counting met...

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))		BDBM50168245
PNG
(CHEMBL3806272)
Show SMILES [H][C@@]12CC[C@@](O)(Cc3ccc(OC)cc3)[C@@]1(C)CC[C@]1([H])c3ccc(OS(N)(=O)=O)cc3CC[C@@]21[H] |r|
Show InChI InChI=1S/C26H33NO5S/c1-25-13-11-22-21-10-8-20(32-33(27,29)30)15-18(21)5-9-23(22)24(25)12-14-26(25,28)16-17-3-6-19(31-2)7-4-17/h3-4,6-8,10,15,22-24,28H,5,9,11-14,16H2,1-2H3,(H2,27,29,30)/t22-,23-,24+,25+,26-/m1/s1
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n/an/a 30n/an/an/an/an/an/a



Punjabi University

Curated by ChEMBL


Assay Description
Inhibition of estrone sulfatase in human JEG-3 cells using [3H]-estrone sulphate as substrate incubated for 1 hr by liquid scintillation counting met...

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))		BDBM50168251
PNG
(CHEMBL3805959)
Show SMILES [H][C@@]12CC[C@@](O)(Cc3cccc(OC)c3)[C@@]1(C)CC[C@]1([H])c3ccc(OS(N)(=O)=O)cc3CC[C@@]21[H] |r|
Show InChI InChI=1S/C26H33NO5S/c1-25-12-10-22-21-9-7-20(32-33(27,29)30)15-18(21)6-8-23(22)24(25)11-13-26(25,28)16-17-4-3-5-19(14-17)31-2/h3-5,7,9,14-15,22-24,28H,6,8,10-13,16H2,1-2H3,(H2,27,29,30)/t22-,23-,24+,25+,26-/m1/s1
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n/an/a 30n/an/an/an/an/an/a



Punjabi University

Curated by ChEMBL


Assay Description
Inhibition of estrone sulfatase in human JEG-3 cells using [3H]-estrone sulphate as substrate incubated for 1 hr by liquid scintillation counting met...

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))		BDBM50168252
PNG
(CHEMBL3805117)
Show SMILES [H][C@@]12CC[C@@](O)(Cc3ccc(cc3)-c3ccccc3)[C@@]1(C)CC[C@]1([H])c3ccc(OS(N)(=O)=O)cc3CC[C@@]21[H] |r|
Show InChI InChI=1S/C31H35NO4S/c1-30-17-15-27-26-14-12-25(36-37(32,34)35)19-24(26)11-13-28(27)29(30)16-18-31(30,33)20-21-7-9-23(10-8-21)22-5-3-2-4-6-22/h2-10,12,14,19,27-29,33H,11,13,15-18,20H2,1H3,(H2,32,34,35)/t27-,28-,29+,30+,31-/m1/s1
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n/an/a 30n/an/an/an/an/an/a



Punjabi University

Curated by ChEMBL


Assay Description
Inhibition of estrone sulfatase in human JEG-3 cells using [3H]-estrone sulphate as substrate incubated for 1 hr by liquid scintillation counting met...

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))		BDBM50168253
PNG
(CHEMBL3806025)
Show SMILES [H][C@@]12CC[C@@](O)(Cc3ccc(C)c(C)c3)[C@@]1(C)CC[C@]1([H])c3ccc(OS(N)(=O)=O)cc3CC[C@@]21[H] |r|
Show InChI InChI=1S/C27H35NO4S/c1-17-4-5-19(14-18(17)2)16-27(29)13-11-25-24-8-6-20-15-21(32-33(28,30)31)7-9-22(20)23(24)10-12-26(25,27)3/h4-5,7,9,14-15,23-25,29H,6,8,10-13,16H2,1-3H3,(H2,28,30,31)/t23-,24-,25+,26+,27-/m1/s1
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n/an/a 30n/an/an/an/an/an/a



Punjabi University

Curated by ChEMBL


Assay Description
Inhibition of estrone sulfatase in human JEG-3 cells using [3H]-estrone sulphate as substrate incubated for 1 hr by liquid scintillation counting met...

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))		BDBM50168254
PNG
(CHEMBL3805811)
Show SMILES [H][C@@]12CC[C@@](O)(Cc3ccc(cc3)C(C)C)[C@@]1(C)CC[C@]1([H])c3ccc(OS(N)(=O)=O)cc3CC[C@@]21[H] |r|
Show InChI InChI=1S/C28H37NO4S/c1-18(2)20-6-4-19(5-7-20)17-28(30)15-13-26-25-10-8-21-16-22(33-34(29,31)32)9-11-23(21)24(25)12-14-27(26,28)3/h4-7,9,11,16,18,24-26,30H,8,10,12-15,17H2,1-3H3,(H2,29,31,32)/t24-,25-,26+,27+,28-/m1/s1
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n/an/a 30n/an/an/an/an/an/a



Punjabi University

Curated by ChEMBL


Assay Description
Inhibition of estrone sulfatase in human JEG-3 cells using [3H]-estrone sulphate as substrate incubated for 1 hr by liquid scintillation counting met...

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))		BDBM50168256
PNG
(CHEMBL3805090)
Show SMILES [H][C@@]12CC[C@@](O)(Cc3ccc(C)cc3)[C@@]1(C)CC[C@]1([H])c3ccc(OS(N)(=O)=O)cc3CC[C@@]21[H] |r|
Show InChI InChI=1S/C26H33NO4S/c1-17-3-5-18(6-4-17)16-26(28)14-12-24-23-9-7-19-15-20(31-32(27,29)30)8-10-21(19)22(23)11-13-25(24,26)2/h3-6,8,10,15,22-24,28H,7,9,11-14,16H2,1-2H3,(H2,27,29,30)/t22-,23-,24+,25+,26-/m1/s1
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n/an/a 30n/an/an/an/an/an/a



Punjabi University

Curated by ChEMBL


Assay Description
Inhibition of estrone sulfatase in human JEG-3 cells using [3H]-estrone sulphate as substrate incubated for 1 hr by liquid scintillation counting met...

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
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 30n/an/an/an/an/an/a



Punjabi University

Curated by ChEMBL


Assay Description
Inhibition of estrone sulfatase in human JEG-3 cells using [3H]-estrone sulphate as substrate incubated for 1 hr by liquid scintillation counting met...

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
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