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PubMed code 17181151

Compile data set for download or QSAR
Found 10 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))		BDBM50200937
PNG
(CHEMBL219321 | estradiol 3-O-sulfamate)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(OS(N)(=O)=O)ccc34)[C@@H]1CC[C@@H]2O |r|
Show InChI InChI=1S/C18H25NO4S/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/h3,5,10,14-17,20H,2,4,6-9H2,1H3,(H2,19,21,22)/t14-,15-,16+,17+,18+/m1/s1
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n/an/a 16n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of STS in placental microsomes by radiometric assay

J Med Chem 49: 7683-96 (2006)


Article DOI: 10.1021/jm060705x
BindingDB Entry DOI: 10.7270/Q2Z89C2X
More data for this
Ligand-Target Pair
Steryl-sulfatase


(Homo sapiens (Human))		BDBM50159804
PNG
(CHEMBL221802 | estradiol 3,17-O,O-bis-sulfamate | ...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(OS(N)(=O)=O)ccc34)[C@@H]1CC[C@@H]2OS(N)(=O)=O |r|
Show InChI InChI=1S/C18H26N2O6S2/c1-18-9-8-14-13-5-3-12(25-27(19,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)26-28(20,23)24/h3,5,10,14-17H,2,4,6-9H2,1H3,(H2,19,21,22)(H2,20,23,24)/t14-,15-,16+,17+,18+/m1/s1
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n/an/a 18n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of STS in placental microsomes by radiometric assay

J Med Chem 49: 7683-96 (2006)


Article DOI: 10.1021/jm060705x
BindingDB Entry DOI: 10.7270/Q2Z89C2X
More data for this
Ligand-Target Pair
Steryl-sulfatase


(Homo sapiens (Human))		BDBM50200936
PNG
((9BETA,13ALPHA,14BETA,17ALPHA)-2-METHOXYESTRA-1,3,...)
Show SMILES COc1cc2[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CCc2cc1OS(N)(=O)=O)OS(N)(=O)=O |r|
Show InChI InChI=1S/C19H28N2O7S2/c1-19-8-7-12-13(15(19)5-6-18(19)28-30(21,24)25)4-3-11-9-17(27-29(20,22)23)16(26-2)10-14(11)12/h9-10,12-13,15,18H,3-8H2,1-2H3,(H2,20,22,23)(H2,21,24,25)/t12-,13+,15-,18-,19-/m0/s1
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n/an/a 39n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of STS in placental microsomes by radiometric assay

J Med Chem 49: 7683-96 (2006)


Article DOI: 10.1021/jm060705x
BindingDB Entry DOI: 10.7270/Q2Z89C2X
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(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 42n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of human CA2

J Med Chem 49: 7683-96 (2006)


Article DOI: 10.1021/jm060705x
BindingDB Entry DOI: 10.7270/Q2Z89C2X
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Steryl-sulfatase


(Homo sapiens (Human))		BDBM50200942
PNG
(3-O-sulfamoylestradiol 17beta-O-(N,N-dipentyl)sulf...)
Show SMILES CCCCCN(CCCCC)S(=O)(=O)O[C@H]1CC[C@H]2[C@@H]3CCc4cc(OS(N)(=O)=O)ccc4[C@H]3CC[C@]12C |r|
Show InChI InChI=1S/C28H46N2O6S2/c1-4-6-8-18-30(19-9-7-5-2)38(33,34)36-27-15-14-26-25-12-10-21-20-22(35-37(29,31)32)11-13-23(21)24(25)16-17-28(26,27)3/h11,13,20,24-27H,4-10,12,14-19H2,1-3H3,(H2,29,31,32)/t24-,25-,26+,27+,28+/m1/s1
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n/an/a 190n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of STS in placental microsomes by radiometric assay

J Med Chem 49: 7683-96 (2006)


Article DOI: 10.1021/jm060705x
BindingDB Entry DOI: 10.7270/Q2Z89C2X
More data for this
Ligand-Target Pair
Steryl-sulfatase


(Homo sapiens (Human))		BDBM50200939
PNG
(2-methylsulfanylestradiol 3,17-O,O-bis-sulfamate |...)
Show SMILES CSc1cc2[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CCc2cc1OS(N)(=O)=O)OS(N)(=O)=O |r|
Show InChI InChI=1S/C19H28N2O6S3/c1-19-8-7-12-13(15(19)5-6-18(19)27-30(21,24)25)4-3-11-9-16(26-29(20,22)23)17(28-2)10-14(11)12/h9-10,12-13,15,18H,3-8H2,1-2H3,(H2,20,22,23)(H2,21,24,25)/t12-,13+,15-,18-,19-/m0/s1
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n/an/a 320n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of STS in placental microsomes by radiometric assay

J Med Chem 49: 7683-96 (2006)


Article DOI: 10.1021/jm060705x
BindingDB Entry DOI: 10.7270/Q2Z89C2X
More data for this
Ligand-Target Pair
Carbonic anhydrase 2


(Homo sapiens (Human))		BDBM50200936
PNG
((9BETA,13ALPHA,14BETA,17ALPHA)-2-METHOXYESTRA-1,3,...)
Show SMILES COc1cc2[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CCc2cc1OS(N)(=O)=O)OS(N)(=O)=O |r|
Show InChI InChI=1S/C19H28N2O7S2/c1-19-8-7-12-13(15(19)5-6-18(19)28-30(21,24)25)4-3-11-9-17(27-29(20,22)23)16(26-2)10-14(11)12/h9-10,12-13,15,18H,3-8H2,1-2H3,(H2,20,22,23)(H2,21,24,25)/t12-,13+,15-,18-,19-/m0/s1
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n/an/a 379n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of human CA2

J Med Chem 49: 7683-96 (2006)


Article DOI: 10.1021/jm060705x
BindingDB Entry DOI: 10.7270/Q2Z89C2X
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Carbonic anhydrase 2


(Homo sapiens (Human))		BDBM50200940
PNG
((13ALPHA,14BETA,17ALPHA)-3-HYDROXY-2-METHOXYESTRA-...)
Show SMILES COc1cc2[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CCc2cc1O)OS(N)(=O)=O |r|
Show InChI InChI=1S/C19H27NO5S/c1-19-8-7-12-13(15(19)5-6-18(19)25-26(20,22)23)4-3-11-9-16(21)17(24-2)10-14(11)12/h9-10,12-13,15,18,21H,3-8H2,1-2H3,(H2,20,22,23)/t12-,13+,15-,18-,19-/m0/s1
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n/an/a 526n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of human CA2

J Med Chem 49: 7683-96 (2006)


Article DOI: 10.1021/jm060705x
BindingDB Entry DOI: 10.7270/Q2Z89C2X
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Steryl-sulfatase


(Homo sapiens (Human))		BDBM50200941
PNG
((9BETA,13ALPHA,14BETA,17ALPHA)-2-ETHYLESTRA-1(10),...)
Show SMILES CCc1cc2[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CCc2cc1OS(N)(=O)=O)OS(N)(=O)=O |r|
Show InChI InChI=1S/C20H30N2O6S2/c1-3-12-10-16-13(11-18(12)27-29(21,23)24)4-5-15-14(16)8-9-20(2)17(15)6-7-19(20)28-30(22,25)26/h10-11,14-15,17,19H,3-9H2,1-2H3,(H2,21,23,24)(H2,22,25,26)/t14-,15+,17-,19-,20-/m0/s1
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n/an/a 1.00E+3n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of STS in placental microsomes by radiometric assay

J Med Chem 49: 7683-96 (2006)


Article DOI: 10.1021/jm060705x
BindingDB Entry DOI: 10.7270/Q2Z89C2X
More data for this
Ligand-Target Pair
Steryl-sulfatase


(Homo sapiens (Human))		BDBM50200938
PNG
(CHEMBL220493 | estradiol 17-O-sulfamate)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@H]2OS(N)(=O)=O |r|
Show InChI InChI=1S/C18H25NO4S/c1-18-9-8-14-13-5-3-12(20)10-11(13)2-4-15(14)16(18)6-7-17(18)23-24(19,21)22/h3,5,10,14-17,20H,2,4,6-9H2,1H3,(H2,19,21,22)/t14-,15-,16+,17+,18+/m1/s1
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n/an/a 5.00E+3n/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Inhibition of STS in placental microsomes by radiometric assay

J Med Chem 49: 7683-96 (2006)


Article DOI: 10.1021/jm060705x
BindingDB Entry DOI: 10.7270/Q2Z89C2X
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%