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Compile Data Set for Download or QSAR

Found 12 hits Enz. Inhib. hit(s) with Target = 'Estrogen sulfotransferase' AND taxid = 10090   
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


(Mus musculus)
BDBM50102697
PNG
((2-Azepan-1-yl-9-isopropyl-9H-purin-6-yl)-(4-metho...)
Show SMILES COc1ccc(CNc2nc(nc3n(cnc23)C(C)C)N2CCCCCC2)cc1
Show InChI InChI=1S/C22H30N6O/c1-16(2)28-15-24-19-20(23-14-17-8-10-18(29-3)11-9-17)25-22(26-21(19)28)27-12-6-4-5-7-13-27/h8-11,15-16H,4-7,12-14H2,1-3H3,(H,23,25,26)
PDB
MMDB

UniProtKB/SwissProt

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

Similars

AffyNet 
PubMed
n/an/a 500n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of estrogen sulfotransferase (EST) in TLC radiolabel transfer assay


J Med Chem 44: 2683-6 (2001)

More data for this
Ligand-Target Pair
Estrogen sulfotransferase


(Mus musculus)
BDBM50102699
PNG
(2-[6-(2-Amino-benzylamino)-9-methyl-9H-purin-2-yla...)
Show SMILES Cn1cnc2c(NCc3ccccc3N)nc(NCC(N)=O)nc12
Show InChI InChI=1S/C15H18N8O/c1-23-8-20-12-13(18-6-9-4-2-3-5-10(9)16)21-15(22-14(12)23)19-7-11(17)24/h2-5,8H,6-7,16H2,1H3,(H2,17,24)(H2,18,19,21,22)
PDB
MMDB

UniProtKB/SwissProt

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

Similars

AffyNet 
PubMed
n/an/a 3.00E+4n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of estrogen sulfotransferase (EST) in TLC radiolabel transfer assay


J Med Chem 44: 2683-6 (2001)

More data for this
Ligand-Target Pair
Estrogen sulfotransferase


(Mus musculus)
BDBM50102702
PNG
(2-[2-Benzylamino-6-(4-methoxy-benzylamino)-purin-9...)
Show SMILES COc1ccc(CNc2nc(NCc3ccccc3)nc3n(CCO)cnc23)cc1
Show InChI InChI=1S/C22H24N6O2/c1-30-18-9-7-17(8-10-18)13-23-20-19-21(28(11-12-29)15-25-19)27-22(26-20)24-14-16-5-3-2-4-6-16/h2-10,15,29H,11-14H2,1H3,(H2,23,24,26,27)
PDB
MMDB

UniProtKB/SwissProt

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

Similars

AffyNet 
PubMed
n/an/a 3.00E+4n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of estrogen sulfotransferase (EST) in TLC radiolabel transfer assay


J Med Chem 44: 2683-6 (2001)

More data for this
Ligand-Target Pair
Estrogen sulfotransferase


(Mus musculus)
BDBM50102698
PNG
(2-[6-(4-Chloro-benzylamino)-9-methyl-9H-purin-2-yl...)
Show SMILES Cn1cnc2c(NCc3ccc(Cl)cc3)nc(NCC(N)=O)nc12
Show InChI InChI=1S/C15H16ClN7O/c1-23-8-20-12-13(18-6-9-2-4-10(16)5-3-9)21-15(22-14(12)23)19-7-11(17)24/h2-5,8H,6-7H2,1H3,(H2,17,24)(H2,18,19,21,22)
PDB
MMDB

UniProtKB/SwissProt

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

Patents


Similars

AffyNet 
PubMed
n/an/a 3.50E+4n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of estrogen sulfotransferase (EST) in TLC radiolabel transfer assay


J Med Chem 44: 2683-6 (2001)

More data for this
Ligand-Target Pair
Estrogen sulfotransferase


(Mus musculus)
BDBM50102708
PNG
(2-[6-(3,5-Dichloro-benzylamino)-9-methyl-9H-purin-...)
Show SMILES Cn1cnc2c(NCc3cc(Cl)cc(Cl)c3)nc(NCC(N)=O)nc12
Show InChI InChI=1S/C15H15Cl2N7O/c1-24-7-21-12-13(19-5-8-2-9(16)4-10(17)3-8)22-15(23-14(12)24)20-6-11(18)25/h2-4,7H,5-6H2,1H3,(H2,18,25)(H2,19,20,22,23)
PDB
MMDB

UniProtKB/SwissProt

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

Similars

AffyNet 
PubMed
n/an/a 6.00E+4n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of estrogen sulfotransferase (EST) in TLC radiolabel transfer assay


J Med Chem 44: 2683-6 (2001)

More data for this
Ligand-Target Pair
Estrogen sulfotransferase


(Mus musculus)
BDBM50102706
PNG
(2-[6-(2-Hydroxy-propylamino)-9-methyl-9H-purin-2-y...)
Show SMILES CC(O)CNc1nc(NCC(N)=O)nc2n(C)cnc12
Show InChI InChI=1S/C11H17N7O2/c1-6(19)3-13-9-8-10(18(2)5-15-8)17-11(16-9)14-4-7(12)20/h5-6,19H,3-4H2,1-2H3,(H2,12,20)(H2,13,14,16,17)
PDB
MMDB

UniProtKB/SwissProt

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

Similars

AffyNet 
PubMed
n/an/a 6.00E+4n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of estrogen sulfotransferase (EST) in TLC radiolabel transfer assay


J Med Chem 44: 2683-6 (2001)

More data for this
Ligand-Target Pair
Estrogen sulfotransferase


(Mus musculus)
BDBM50102705
PNG
(2-[9-Isopropyl-6-(4-methoxy-benzylamino)-9H-purin-...)
Show SMILES COc1ccc(CNc2nc(N[C@H](CO)CC(C)C)nc3n(cnc23)C(C)C)cc1
Show InChI InChI=1S/C22H32N6O2/c1-14(2)10-17(12-29)25-22-26-20(19-21(27-22)28(13-24-19)15(3)4)23-11-16-6-8-18(30-5)9-7-16/h6-9,13-15,17,29H,10-12H2,1-5H3,(H2,23,25,26,27)/t17-/m0/s1
PDB
MMDB

UniProtKB/SwissProt

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

Similars

AffyNet 
PubMed
n/an/a 6.00E+4n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of estrogen sulfotransferase (EST) in TLC radiolabel transfer assay


J Med Chem 44: 2683-6 (2001)

More data for this
Ligand-Target Pair
Estrogen sulfotransferase


(Mus musculus)
BDBM50102701
PNG
(4-{5-[6-(4-Amino-benzylamino)-9-isopropyl-9H-purin...)
Show SMILES CC(C)n1cnc2c(NCc3ccc(N)cc3)nc(NCCCCC(=O)C3CSC(=O)N3)nc12
Show InChI InChI=1S/C23H30N8O2S/c1-14(2)31-13-27-19-20(26-11-15-6-8-16(24)9-7-15)29-22(30-21(19)31)25-10-4-3-5-18(32)17-12-34-23(33)28-17/h6-9,13-14,17H,3-5,10-12,24H2,1-2H3,(H,28,33)(H2,25,26,29,30)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
AffyNet 
PubMed
n/an/a 7.20E+4n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of estrogen sulfotransferase (EST) in TLC radiolabel transfer assay


J Med Chem 44: 2683-6 (2001)

More data for this
Ligand-Target Pair
Estrogen sulfotransferase


(Mus musculus)
BDBM50102704
PNG
(CHEMBL76921 | [9-Isopropyl-2-(4-methyl-piperazin-1...)
Show SMILES COc1ccc(CNc2nc(nc3n(cnc23)C(C)C)N2CCN(C)CC2)cc1
Show InChI InChI=1S/C21H29N7O/c1-15(2)28-14-23-18-19(22-13-16-5-7-17(29-4)8-6-16)24-21(25-20(18)28)27-11-9-26(3)10-12-27/h5-8,14-15H,9-13H2,1-4H3,(H,22,24,25)
PDB
MMDB

UniProtKB/SwissProt

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

Similars

AffyNet 
PubMed
n/an/a 8.00E+4n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of estrogen sulfotransferase (EST) in TLC radiolabel transfer assay


J Med Chem 44: 2683-6 (2001)

More data for this
Ligand-Target Pair
Estrogen sulfotransferase


(Mus musculus)
BDBM50102707
PNG
(2-(6-{(2-Hydroxy-ethyl)-[2-(2-hydroxy-ethylamino)-...)
Show SMILES Cn1cnc2c(nc(NCC(N)=O)nc12)N(CCO)CCNCCO
Show InChI InChI=1S/C14H24N8O3/c1-21-9-18-11-12(21)19-14(17-8-10(15)25)20-13(11)22(5-7-24)4-2-16-3-6-23/h9,16,23-24H,2-8H2,1H3,(H2,15,25)(H,17,19,20)
PDB
MMDB

UniProtKB/SwissProt

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

Similars

AffyNet 
PubMed
n/an/a 1.00E+5n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of estrogen sulfotransferase (EST) in TLC radiolabel transfer assay


J Med Chem 44: 2683-6 (2001)

More data for this
Ligand-Target Pair
Estrogen sulfotransferase


(Mus musculus)
BDBM50102700
PNG
(2-[6-(Cyclohexylmethyl-amino)-2-(4-nitro-benzylami...)
Show SMILES OCCn1cnc2c(NCC3CCCCC3)nc(NCc3ccc(cc3)[N+]([O-])=O)nc12
Show InChI InChI=1S/C21H27N7O3/c29-11-10-27-14-24-18-19(22-12-15-4-2-1-3-5-15)25-21(26-20(18)27)23-13-16-6-8-17(9-7-16)28(30)31/h6-9,14-15,29H,1-5,10-13H2,(H2,22,23,25,26)
PDB
MMDB

UniProtKB/SwissProt

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

Similars

AffyNet 
PubMed
n/an/a>2.00E+5n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of estrogen sulfotransferase (EST) in TLC radiolabel transfer assay


J Med Chem 44: 2683-6 (2001)

More data for this
Ligand-Target Pair
Estrogen sulfotransferase


(Mus musculus)
BDBM50102703
PNG
(2-{6-[Bis-(2-hydroxy-ethyl)-amino]-9-methyl-9H-pur...)
Show SMILES Cn1cnc2c(nc(NCC(N)=O)nc12)N(CCO)CCO
Show InChI InChI=1S/C12H19N7O3/c1-18-7-15-9-10(18)16-12(14-6-8(13)22)17-11(9)19(2-4-20)3-5-21/h7,20-21H,2-6H2,1H3,(H2,13,22)(H,14,16,17)
PDB
MMDB

UniProtKB/SwissProt

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

Similars

AffyNet 
PubMed
n/an/a>2.00E+5n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibition of estrogen sulfotransferase (EST) in TLC radiolabel transfer assay


J Med Chem 44: 2683-6 (2001)

More data for this
Ligand-Target Pair