Compile Data Set for Download or QSAR
Found 3 Enz. Inhib. hit(s) with Target = 'Sulfotransferase 2A1'
TargetSulfotransferase 2A1(Homo sapiens (Human))
Albert Einstein College of Medicine

LigandPNGBDBM50176062(3-(5H-dibenzo[a,d][7]annulen-5-yl)-N-methylpropan-...)
Show SMILES CNCCCC1c2ccccc2C=Cc2ccccc12
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
Affinity DataKi:  7.60E+4nM ΔG°:  -21.7kJ/molepH: 7.5 T: 2°CAssay 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...More data for this Ligand-Target Pair
TargetSulfotransferase 2A1(Homo sapiens (Human))
Albert Einstein College of Medicine

LigandPNGBDBM22870(13-chloro-10-(piperazin-1-yl)-2-oxa-9-azatricyclo[...)
Show SMILES Clc1ccc2Oc3ccccc3N=C(N3CCNCC3)c2c1
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
Affinity DataKi:  1.25E+5nM ΔG°:  -20.6kJ/molepH: 7.5 T: 2°CAssay 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...More data for this Ligand-Target Pair
TargetSulfotransferase 2A1(Rattus norvegicus)
University of Bath

Curated by ChEMBL
LigandPNGBDBM50051828(2-(4-hydroxyphenyl)-3-methyl-1-(2,3,4,5,6-pentaflu...)
Show SMILES Cc1c(-c2ccc(OS([O-])(=O)=O)cc2)n(Cc2c(F)c(F)c(F)c(F)c2F)c2cc(OS([O-])(=O)=O)cc(c12)C(F)(F)F
Show InChI InChI=1S/C23H13F8NO8S2/c1-9-16-14(23(29,30)31)6-12(40-42(36,37)38)7-15(16)32(8-13-17(24)19(26)21(28)20(27)18(13)25)22(9)10-2-4-11(5-3-10)39-41(33,34)35/h2-7H,8H2,1H3,(H,33,34,35)(H,36,37,38)/p-2
Affinity DataIC50: 8.00E+4nMAssay Description:Inhibitory activity against dehydroepiandrosterone sulfatase (DHA-STS)More data for this Ligand-Target Pair
Ligand InfoKEGGPC cidPC sid