Compile Data Set for Download or QSAR
Found 3 Enz. Inhib. hit(s) for PDB: 2ZE1
TargetBeta-secretase 1(Homo sapiens (Human))
Wyeth Research

Curated by ChEMBL
LigandPNGBDBM50231481(3-bromo-N-(4-(1-(2-guanidino-2-oxoethyl)-5-phenyl-...)
Show SMILES NC(=N)NC(=O)Cn1c(ccc1-c1ccc(NC(=O)c2cccc(Br)c2)cc1)-c1ccccc1
Show InChI InChI=1S/C26H22BrN5O2/c27-20-8-4-7-19(15-20)25(34)30-21-11-9-18(10-12-21)23-14-13-22(17-5-2-1-3-6-17)32(23)16-24(33)31-26(28)29/h1-15H,16H2,(H,30,34)(H4,28,29,31,33)
Affinity DataIC50: 600nMAssay Description:Inhibition of BACE1 by FRET assayMore data for this Ligand-Target Pair
TargetBeta-secretase 1(Homo sapiens (Human))
Wyeth Research

Curated by ChEMBL
LigandPNGBDBM50231481(3-bromo-N-(4-(1-(2-guanidino-2-oxoethyl)-5-phenyl-...)
Show SMILES NC(=N)NC(=O)Cn1c(ccc1-c1ccc(NC(=O)c2cccc(Br)c2)cc1)-c1ccccc1
Show InChI InChI=1S/C26H22BrN5O2/c27-20-8-4-7-19(15-20)25(34)30-21-11-9-18(10-12-21)23-14-13-22(17-5-2-1-3-6-17)32(23)16-24(33)31-26(28)29/h1-15H,16H2,(H,30,34)(H4,28,29,31,33)
Affinity DataIC50: 600nMAssay Description:Inhibition of human BACE1 by FRET assayMore data for this Ligand-Target Pair
TargetBeta-secretase 1(Homo sapiens (Human))
Wyeth Research

Curated by ChEMBL
LigandPNGBDBM50231481(3-bromo-N-(4-(1-(2-guanidino-2-oxoethyl)-5-phenyl-...)
Show SMILES NC(=N)NC(=O)Cn1c(ccc1-c1ccc(NC(=O)c2cccc(Br)c2)cc1)-c1ccccc1
Show InChI InChI=1S/C26H22BrN5O2/c27-20-8-4-7-19(15-20)25(34)30-21-11-9-18(10-12-21)23-14-13-22(17-5-2-1-3-6-17)32(23)16-24(33)31-26(28)29/h1-15H,16H2,(H,30,34)(H4,28,29,31,33)
Affinity DataIC50: 5.60E+3nMAssay Description:Inhibition of BACE1 assessed as reduction of total cellular amyloid beta formation by ELISAMore data for this Ligand-Target Pair