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Compile Data Set for Download or QSAR

Found 8 hits Enz. Inhib. hit(s) with Target = 'Estrogen sulfotransferase' AND taxid = 9913   
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
Estrogen sulfotransferase


(Bos taurus)
BDBM50404964
PNG
(CHEMBL2367720)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(OP(O)(=O)OP(O)(=O)OC[C@H]5O[C@H]([C@H](O)[C@@H]5OP(O)(O)=O)n5c(Br)nc6c(N)ncnc56)ccc34)[C@@H]1CCC2=O
Show InChI InChI=1S/C28H35BrN5O14P3/c1-28-9-8-16-15-5-3-14(10-13(15)2-4-17(16)18(28)6-7-20(28)35)46-51(42,43)48-50(40,41)44-11-19-23(47-49(37,38)39)22(36)26(45-19)34-25-21(33-27(34)29)24(30)31-12-32-25/h3,5,10,12,16-19,22-23,26,36H,2,4,6-9,11H2,1H3,(H,40,41)(H,42,43)(H2,30,31,32)(H2,37,38,39)/t16-,17-,18+,19-,22-,23-,26-,28+/m1/s1
KEGG

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250n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of bovine estrogen sulfotransferase by the compound


J Med Chem 26: 162-6 (1983)

More data for this
Ligand-Target Pair
Estrogen sulfotransferase


(Bos taurus)
BDBM50028411
PNG
(3-Methoxy-13-methyl-4-nitro-6,7,8,9,11,12,13,14,15...)
Show SMILES COc1ccc2[C@H]3CC[C@@]4(C)[C@@H](CCC4=O)[C@@H]3CCc2c1[N+]([O-])=O
Show InChI InChI=1S/C19H23NO4/c1-19-10-9-12-11-5-7-16(24-2)18(20(22)23)14(11)4-3-13(12)15(19)6-8-17(19)21/h5,7,12-13,15H,3-4,6,8-10H2,1-2H3/t12-,13-,15+,19+/m1/s1
KEGG

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PubMed
4.30E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of bovine estrogen sulfotransferase by the compound


J Med Chem 26: 162-6 (1983)

More data for this
Ligand-Target Pair
Estrogen sulfotransferase


(Bos taurus)
BDBM50367130
PNG
(CHEMBL1628097)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4c3ccc(OCCOC[C@H]3OC([C@H](O)[C@@H]3O)n3cnc5c(N)ncnc35)c4[N+]([O-])=O)[C@@H]1CCC2=O
Show InChI InChI=1S/C30H36N6O8/c1-30-9-8-16-15-4-6-20(24(36(40)41)18(15)3-2-17(16)19(30)5-7-22(30)37)43-11-10-42-12-21-25(38)26(39)29(44-21)35-14-34-23-27(31)32-13-33-28(23)35/h4,6,13-14,16-17,19,21,25-26,29,38-39H,2-3,5,7-12H2,1H3,(H2,31,32,33)/t16-,17-,19+,21-,25-,26-,29?,30+/m1/s1
KEGG

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3.20E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of bovine estrogen sulfotransferase by the compound


J Med Chem 26: 162-6 (1983)

More data for this
Ligand-Target Pair
Estrogen sulfotransferase


(Bos taurus)
BDBM50367129
PNG
(CHEMBL1628095)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4c3ccc(OCCCOC[C@H]3OC([C@H](O)[C@@H]3O)n3cnc5c(N)ncnc35)c4[N+]([O-])=O)[C@@H]1CCC2=O
Show InChI InChI=1S/C31H38N6O8/c1-31-10-9-17-16-5-7-21(25(37(41)42)19(16)4-3-18(17)20(31)6-8-23(31)38)44-12-2-11-43-13-22-26(39)27(40)30(45-22)36-15-35-24-28(32)33-14-34-29(24)36/h5,7,14-15,17-18,20,22,26-27,30,39-40H,2-4,6,8-13H2,1H3,(H2,32,33,34)/t17-,18-,20+,22-,26-,27-,30?,31+/m1/s1
KEGG

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8.40E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of bovine estrogen sulfotransferase by the compound


J Med Chem 26: 162-6 (1983)

More data for this
Ligand-Target Pair
Estrogen sulfotransferase


(Bos taurus)
BDBM50404963
PNG
(CHEMBL2067995)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4c3ccc(OCCCCn3cnc5c(N)ncnc35)c4[N+]([O-])=O)[C@@H]1CCC2=O
Show InChI InChI=1S/C27H32N6O4/c1-27-11-10-17-16-6-8-21(24(33(35)36)19(16)5-4-18(17)20(27)7-9-22(27)34)37-13-3-2-12-32-15-31-23-25(28)29-14-30-26(23)32/h6,8,14-15,17-18,20H,2-5,7,9-13H2,1H3,(H2,28,29,30)/t17-,18-,20+,27+/m1/s1
KEGG

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1.40E+5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of bovine estrogen sulfotransferase by the compound


J Med Chem 26: 162-6 (1983)

More data for this
Ligand-Target Pair
Estrogen sulfotransferase


(Bos taurus)
BDBM50367131
PNG
(CHEMBL1628164)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4c3ccc(OCCCn3cnc5c(N)ncnc35)c4[N+]([O-])=O)[C@@H]1CCC2=O
Show InChI InChI=1S/C26H30N6O4/c1-26-10-9-16-15-5-7-20(36-12-2-11-31-14-30-22-24(27)28-13-29-25(22)31)23(32(34)35)18(15)4-3-17(16)19(26)6-8-21(26)33/h5,7,13-14,16-17,19H,2-4,6,8-12H2,1H3,(H2,27,28,29)/t16-,17-,19+,26+/m1/s1
KEGG

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PubMed
3.50E+5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of bovine estrogen sulfotransferase by the compound


J Med Chem 26: 162-6 (1983)

More data for this
Ligand-Target Pair
Estrogen sulfotransferase


(Bos taurus)
BDBM50404966
PNG
(CHEMBL2067996)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(OCCCn5cnc6c(N)ncnc56)ccc34)[C@@H]1CCC2=O
Show InChI InChI=1S/C26H31N5O2/c1-26-10-9-19-18-6-4-17(13-16(18)3-5-20(19)21(26)7-8-22(26)32)33-12-2-11-31-15-30-23-24(27)28-14-29-25(23)31/h4,6,13-15,19-21H,2-3,5,7-12H2,1H3,(H2,27,28,29)/t19-,20-,21+,26+/m1/s1
KEGG

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PubMed
1.00E+6n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of bovine estrogen sulfotransferase by the compound


J Med Chem 26: 162-6 (1983)

More data for this
Ligand-Target Pair
Estrogen sulfotransferase


(Bos taurus)
BDBM50404965
PNG
(CHEMBL2067994)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4c3ccc(OCCn3cnc5c(N)ncnc35)c4[N+]([O-])=O)[C@@H]1CCC2=O
Show InChI InChI=1S/C25H28N6O4/c1-25-9-8-15-14-4-6-19(35-11-10-30-13-29-21-23(26)27-12-28-24(21)30)22(31(33)34)17(14)3-2-16(15)18(25)5-7-20(25)32/h4,6,12-13,15-16,18H,2-3,5,7-11H2,1H3,(H2,26,27,28)/t15-,16-,18+,25+/m1/s1
KEGG

UniProtKB/SwissProt

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AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

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PubMed
1.00E+6n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of bovine estrogen sulfotransferase by the compound


J Med Chem 26: 162-6 (1983)

More data for this
Ligand-Target Pair