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Compile Data Set for Download or QSAR

Found 8 hits Enz. Inhib. hit(s) with Target = 'Sulfotransferase 1A1' AND taxid = 9606   
Target
(Institution)
LigandTarget
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
Sulfotransferase 1A1


(Homo sapiens)
BDBM50187243
PNG
(17-ethinyl-3,17-estradiol | 17-ethinyl-3,17-oestra...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@]2(O)C#C
Show InChI InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3/t16-,17-,18+,19+,20+/m1/s1
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PubMed
8.90n/an/an/an/an/an/an/an/a



University of Alabama at Birmingham

Curated by ChEMBL


Assay Description
Inhibition of human SULT1A1 expressed in Escherichia coli assessed as p-nitrophenol sulfation at 100 nM by Michaelis-Menten equation analysis


Citation and Details
More data for this
Ligand-Target Pair
Sulfotransferase 1A1


(Homo sapiens)
BDBM50187243
PNG
(17-ethinyl-3,17-estradiol | 17-ethinyl-3,17-oestra...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@]2(O)C#C
Show InChI InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3/t16-,17-,18+,19+,20+/m1/s1
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15n/an/an/an/an/an/an/an/a



University of Alabama at Birmingham

Curated by ChEMBL


Assay Description
Inhibition of human SULT1A1 expressed in Escherichia coli assessed as 17beta-estradiol sulfation at 100 nM by Michaelis-Menten equation analysis


Citation and Details
More data for this
Ligand-Target Pair
Sulfotransferase 1A1


(Homo sapiens)
BDBM50187243
PNG
(17-ethinyl-3,17-estradiol | 17-ethinyl-3,17-oestra...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@]2(O)C#C
Show InChI InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3/t16-,17-,18+,19+,20+/m1/s1
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19n/an/an/an/an/an/an/an/a



University of Alabama at Birmingham

Curated by ChEMBL


Assay Description
Inhibition of human SULT1A1 expressed in Escherichia coli assessed as beta-naphthol sulfation at 100 nM by Michaelis-Menten equation analysis


Citation and Details
More data for this
Ligand-Target Pair
Sulfotransferase 1A1


(Homo sapiens)
BDBM50187243
PNG
(17-ethinyl-3,17-estradiol | 17-ethinyl-3,17-oestra...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@]2(O)C#C
Show InChI InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3/t16-,17-,18+,19+,20+/m1/s1
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n/an/a 20n/an/an/an/an/an/a



University of Alabama at Birmingham

Curated by ChEMBL


Assay Description
Inhibition of SULT1A1 in human MCF7 cells assessed as 17beta-estradiol sulfation


Citation and Details
More data for this
Ligand-Target Pair
Sulfotransferase 1A1


(Homo sapiens)
BDBM17292
PNG
((1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@H]2O
Show InChI InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1
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PubMed
n/an/an/a 1.20E+3n/an/an/an/an/a



University of Alabama at Birmingham

Curated by ChEMBL


Assay Description
Binding affinity to human SULT1A1 expressed in Escherichia coli assessed as change in intrinsic fluorescence in presence of 3',5'-phosphoadenosine


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sulfotransferase 1A1


(Homo sapiens)
BDBM17292
PNG
((1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@H]2O
Show InChI InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1
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PubMed
n/an/an/a 2.30E+3n/an/an/an/an/a



University of Alabama at Birmingham

Curated by ChEMBL


Assay Description
Binding affinity to human SULT1A1 expressed in Escherichia coli assessed as change in intrinsic fluorescence


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sulfotransferase 1A1


(Homo sapiens)
BDBM50187243
PNG
(17-ethinyl-3,17-estradiol | 17-ethinyl-3,17-oestra...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@]2(O)C#C
Show InChI InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3/t16-,17-,18+,19+,20+/m1/s1
PDB

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Article
PubMed
n/an/an/a 500n/an/an/an/an/a



University of Alabama at Birmingham

Curated by ChEMBL


Assay Description
Binding affinity to human SULT1A1 expressed in Escherichia coli assessed as change in intrinsic fluorescence


Citation and Details
More data for this
Ligand-Target Pair
Sulfotransferase 1A1


(Homo sapiens)
BDBM50187243
PNG
(17-ethinyl-3,17-estradiol | 17-ethinyl-3,17-oestra...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1CC[C@@]2(O)C#C
Show InChI InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3/t16-,17-,18+,19+,20+/m1/s1
PDB

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Article
PubMed
n/an/an/a 4.30n/an/an/an/an/a



University of Alabama at Birmingham

Curated by ChEMBL


Assay Description
Binding affinity to human SULT1A1 expressed in Escherichia coli assessed as change in intrinsic fluorescence in presence of 3',5'-phosphoadenosine


Citation and Details
More data for this
Ligand-Target Pair