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

Curated by ChEMBL
LigandPNGBDBM50397735(CHEMBL2181980)
Show SMILES O=C(OCc1ccc(cc1)C#N)[C@H]1C[C@]2(CN1)C(=O)Nc1ccccc21
Show InChI InChI=1S/C20H17N3O3/c21-10-13-5-7-14(8-6-13)11-26-18(24)17-9-20(12-22-17)15-3-1-2-4-16(15)23-19(20)25/h1-8,17,22H,9,11-12H2,(H,23,25)/t17-,20-/m1/s1
Affinity DataIC50: 7.00E+3nMAssay Description:Inhibition of recombinant BACE1 using NH-SEVNLAAEF-COOH as substrate after 30 mins by NMR analysisMore data for this Ligand-Target Pair
TargetBeta-secretase 1(Homo sapiens (Human))
Pfizer Inc

Curated by ChEMBL
LigandPNGBDBM50397735(CHEMBL2181980)
Show SMILES O=C(OCc1ccc(cc1)C#N)[C@H]1C[C@]2(CN1)C(=O)Nc1ccccc21
Show InChI InChI=1S/C20H17N3O3/c21-10-13-5-7-14(8-6-13)11-26-18(24)17-9-20(12-22-17)15-3-1-2-4-16(15)23-19(20)25/h1-8,17,22H,9,11-12H2,(H,23,25)/t17-,20-/m1/s1
Affinity DataIC50: 1.22E+4nMAssay Description:Inhibition of human recombinant BACE1 using RGLTTRPGSGLTNIKTEEISEVNLDAEFRHDSGA as substrate after 1 hr by TMB-ELISAMore data for this Ligand-Target Pair