Compile Data Set for Download or QSAR
Found 4 Enz. Inhib. hit(s) with all data for entry = 2138
TargetAldo-keto reductase family 1 member C3(Homo sapiens (Human))
CHUL

LigandPNGBDBM17285((2R,15'S)-5,5,15'-trimethyl-6-oxospiro[oxane-2,14'...)
Show SMILES C[C@]12CCC3C(CCc4cc(ccc34)C(N)=O)C1CC[C@@]21CCC(C)(C)C(=O)O1
Show InChI InChI=1S/C25H33NO3/c1-23(2)12-13-25(29-22(23)28)11-9-20-19-7-4-15-14-16(21(26)27)5-6-17(15)18(19)8-10-24(20,25)3/h5-6,14,18-20H,4,7-13H2,1-3H3,(H2,26,27)/t18?,19?,20?,24-,25+/m0/s1
Affinity DataKi:  6.90nM ΔG°:  -48.5kJ/molepH: 7.5 T: 2°CAssay Description:A radioactive assay was used for the enzyme kinetics in the presence of EM1404 at different concentrations for its Ki determination. Reactions were i...More data for this Ligand-Target Pair
TargetAldo-keto reductase family 1 member C3(Homo sapiens (Human))
CHUL

LigandPNGBDBM17285((2R,15'S)-5,5,15'-trimethyl-6-oxospiro[oxane-2,14'...)
Show SMILES C[C@]12CCC3C(CCc4cc(ccc34)C(N)=O)C1CC[C@@]21CCC(C)(C)C(=O)O1
Show InChI InChI=1S/C25H33NO3/c1-23(2)12-13-25(29-22(23)28)11-9-20-19-7-4-15-14-16(21(26)27)5-6-17(15)18(19)8-10-24(20,25)3/h5-6,14,18-20H,4,7-13H2,1-3H3,(H2,26,27)/t18?,19?,20?,24-,25+/m0/s1
Affinity DataIC50: 3.20nMpH: 6.0 T: 2°CAssay Description:SPA beads conjugated to anti-mouse IgG were incubated overnight in buffer with anti-testosterone monoclonal antibody. The enzymatic reaction was moni...More data for this Ligand-Target Pair
TargetAldo-keto reductase family 1 member C3(Homo sapiens (Human))
CHUL

LigandPNGBDBM17286((2R,15'S)-5'-(2-methoxyethoxy)-5,5,15'-trimethyl-6...)
Show SMILES COCCOc1cc2CCC3C4CC[C@@]5(CCC(C)(C)C(=O)O5)[C@@]4(C)CCC3c2cc1C(=O)ON
Show InChI InChI=1S/C28H39NO6/c1-26(2)11-12-28(34-25(26)31)10-8-22-19-6-5-17-15-23(33-14-13-32-4)21(24(30)35-29)16-20(17)18(19)7-9-27(22,28)3/h15-16,18-19,22H,5-14,29H2,1-4H3/t18?,19?,22?,27-,28+/m0/s1
Affinity DataIC50: 9.5nMpH: 6.0 T: 2°CAssay Description:SPA beads conjugated to anti-mouse IgG were incubated overnight in buffer with anti-testosterone monoclonal antibody. The enzymatic reaction was moni...More data for this Ligand-Target Pair
TargetAldo-keto reductase family 1 member C3(Homo sapiens (Human))
CHUL

LigandPNGBDBM17287((2R,15'S)-5'-(2-methoxyethoxy)-5,5,15'-trimethyl-6...)
Show SMILES COCCOc1cc2CCC3C4CC[C@@]5(CCC(C)(C)C(=O)O5)[C@@]4(C)CCC3c2cc1C#N
Show InChI InChI=1S/C28H37NO4/c1-26(2)11-12-28(33-25(26)30)10-8-23-21-6-5-18-16-24(32-14-13-31-4)19(17-29)15-22(18)20(21)7-9-27(23,28)3/h15-16,20-21,23H,5-14H2,1-4H3/t20?,21?,23?,27-,28+/m0/s1
Affinity DataIC50: 13nMpH: 6.0 T: 2°CAssay Description:SPA beads conjugated to anti-mouse IgG were incubated overnight in buffer with anti-testosterone monoclonal antibody. The enzymatic reaction was moni...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid