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Compile Data Set for Download or QSAR

Found 14 hits Enz. Inhib. hit(s) with Target = 'Sulfotransferase 1A1'   
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
Sulfotransferase 1A1


(Homo sapiens (Human))
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 |r|
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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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


Drug Metab Dispos 40: 1588-95 (2012)


Article DOI: 10.1124/dmd.112.045583
BindingDB Entry DOI: 10.7270/Q2T43VTP
More data for this
Ligand-Target Pair
Sulfotransferase 1A1


(Homo sapiens (Human))
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 |r|
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


Drug Metab Dispos 40: 1588-95 (2012)


Article DOI: 10.1124/dmd.112.045583
BindingDB Entry DOI: 10.7270/Q2T43VTP
More data for this
Ligand-Target Pair
Sulfotransferase 1A1


(Homo sapiens (Human))
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 |r|
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


Drug Metab Dispos 40: 1588-95 (2012)


Article DOI: 10.1124/dmd.112.045583
BindingDB Entry DOI: 10.7270/Q2T43VTP
More data for this
Ligand-Target Pair
Sulfotransferase 1A1


(Homo sapiens (Human))
BDBM22870
PNG
(13-chloro-10-(piperazin-1-yl)-2-oxa-9-azatricyclo[...)
Show SMILES Clc1ccc2Oc3ccccc3N=C(N3CCNCC3)c2c1 |t:13|
Show InChI InChI=1S/C17H16ClN3O/c18-12-5-6-15-13(11-12)17(21-9-7-19-8-10-21)20-14-3-1-2-4-16(14)22-15/h1-6,11,19H,7-10H2
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3.50E+4 -23.5n/an/an/an/an/a7.52



Albert Einstein College of Medicine



Assay Description
Reaction conditions were as follows: SULT1A1 or 2A1 (50 nM), PnP (3.0 or 100 uM, respectively; 2 x Km PnP), amoxipine or protriptyline (0, 50, 100, o...


J Biol Chem 288: 34494-501 (2013)


Article DOI: 10.1074/jbc.M113.510974
BindingDB Entry DOI: 10.7270/Q2XP73S3
More data for this
Ligand-Target Pair
Sulfotransferase 1A1


(Homo sapiens (Human))
BDBM50176062
PNG
(3-(5H-dibenzo[a,d][7]annulen-5-yl)-N-methylpropan-...)
Show SMILES CNCCCC1c2ccccc2C=Cc2ccccc12 |c:13|
Show InChI InChI=1S/C19H21N/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19/h2-5,7-10,12-13,19-20H,6,11,14H2,1H3
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5.50E+4 -22.4n/an/an/an/an/a7.52



Albert Einstein College of Medicine



Assay Description
Reaction conditions were as follows: SULT1A1 or 2A1 (50 nM), PnP (3.0 or 100 uM, respectively; 2 x Km PnP), amoxipine or protriptyline (0, 50, 100, o...


J Biol Chem 288: 34494-501 (2013)


Article DOI: 10.1074/jbc.M113.510974
BindingDB Entry DOI: 10.7270/Q2XP73S3
More data for this
Ligand-Target Pair
Sulfotransferase 1A1


(Homo sapiens (Human))
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 |r|
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


Drug Metab Dispos 40: 1588-95 (2012)


Article DOI: 10.1124/dmd.112.045583
BindingDB Entry DOI: 10.7270/Q2T43VTP
More data for this
Ligand-Target Pair
Sulfotransferase 1A1


(Rattus norvegicus)
BDBM7460
PNG
(2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chrome...)
Show SMILES Oc1cc(O)c2c(c1)oc(-c1ccc(O)c(O)c1)c(O)c2=O
Show InChI InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
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n/an/a 290n/an/an/an/an/an/a


TBA



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


(Rattus norvegicus)
BDBM23420
PNG
(7,4′-Dihydroxy-isoflavone (3a) | 7-hydroxy-3...)
Show SMILES Oc1ccc(cc1)-c1coc2cc(O)ccc2c1=O
Show InChI InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H
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n/an/a 290n/an/an/an/an/an/a


TBA



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


(Rattus norvegicus)
BDBM7462
PNG
(3,5,7-trihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-...)
Show SMILES Oc1ccc(cc1)-c1oc2cc(O)cc(O)c2c(=O)c1O
Show InChI InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H
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n/an/a 290n/an/an/an/an/an/a


TBA



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


(Rattus norvegicus)
BDBM19459
PNG
(5,7-dihydroxy-3-(4-hydroxyphenyl)-4H-chromen-4-one...)
Show SMILES Oc1ccc(cc1)-c1coc2cc(O)cc(O)c2c1=O
Show InChI InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H
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n/an/a 290n/an/an/an/an/an/a


TBA



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


(Homo sapiens (Human))
BDBM17292
PNG
((1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{...)
Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])c3ccc(O)cc3CC[C@@]21[H]
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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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


Drug Metab Dispos 40: 1588-95 (2012)


Article DOI: 10.1124/dmd.112.045583
BindingDB Entry DOI: 10.7270/Q2T43VTP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sulfotransferase 1A1


(Homo sapiens (Human))
BDBM17292
PNG
((1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{...)
Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])c3ccc(O)cc3CC[C@@]21[H]
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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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


Drug Metab Dispos 40: 1588-95 (2012)


Article DOI: 10.1124/dmd.112.045583
BindingDB Entry DOI: 10.7270/Q2T43VTP
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sulfotransferase 1A1


(Homo sapiens (Human))
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 |r|
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/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


Drug Metab Dispos 40: 1588-95 (2012)


Article DOI: 10.1124/dmd.112.045583
BindingDB Entry DOI: 10.7270/Q2T43VTP
More data for this
Ligand-Target Pair
Sulfotransferase 1A1


(Homo sapiens (Human))
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 |r|
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/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


Drug Metab Dispos 40: 1588-95 (2012)


Article DOI: 10.1124/dmd.112.045583
BindingDB Entry DOI: 10.7270/Q2T43VTP
More data for this
Ligand-Target Pair