Compile Data Set for Download or QSAR
Found 2 Enz. Inhib. hit(s) with all data for entry = 50032118
TargetCell division control protein 42 homolog(Homo sapiens (Human))
Harvard Medical School

Curated by ChEMBL
LigandPNGBDBM50324673(CHEMBL1222039 | Secramine B)
Show SMILES CO\N=C1/C[C@H]2Oc3c4c(CN[C@H](CO)C[C@]24[C@@H](C1)SCc1ccc(OC)cc1)cc(OCC1CC1)c3Br
Show InChI InChI=1S/C29H35BrN2O5S/c1-34-22-7-5-18(6-8-22)16-38-25-11-20(32-35-2)10-24-29(25)12-21(14-33)31-13-19-9-23(36-15-17-3-4-17)27(30)28(37-24)26(19)29/h5-9,17,21,24-25,31,33H,3-4,10-16H2,1-2H3/b32-20+/t21-,24+,25+,29+/m0/s1
Affinity DataIC50: 7.00E+3nMAssay Description:Inhibition of GEF-independent nucleotide exchange activity of prenylated Cdc42 after 3 mins in presence of 4 mM Mg2+ chelator EDTAMore data for this Ligand-Target Pair
TargetCell division control protein 42 homolog(Homo sapiens (Human))
Harvard Medical School

Curated by ChEMBL
LigandPNGBDBM50324672(CHEMBL1222038 | Secramine A)
Show SMILES COc1ccc(CS[C@@H]2C\C(C[C@H]3Oc4c5c(CN[C@H](CO)C[C@]235)cc(OCC2CC2)c4Br)=N\OCc2ccccc2)cc1
Show InChI InChI=1S/C35H39BrN2O5S/c1-40-28-11-9-24(10-12-28)21-44-31-15-26(38-42-20-22-5-3-2-4-6-22)14-30-35(31)16-27(18-39)37-17-25-13-29(41-19-23-7-8-23)33(36)34(43-30)32(25)35/h2-6,9-13,23,27,30-31,37,39H,7-8,14-21H2,1H3/b38-26+/t27-,30+,31+,35+/m0/s1
Affinity DataIC50: 9.00E+3nMAssay Description:Inhibition of GEF-independent nucleotide exchange activity of prenylated Cdc42 after 3 mins in presence of 4 mM Mg2+ chelator EDTAMore data for this Ligand-Target Pair