Compile Data Set for Download or QSAR
Found 2 Enz. Inhib. hit(s) for PDB: 4J1H
TargetBeta-secretase 1(Homo sapiens (Human))
F. Hoffmann-La Roche Inc

Curated by ChEMBL
LigandPNGBDBM50432605(CHEMBL2347207)
Show SMILES C[C@]1(C[C@@H](OC(N)=N1)C(F)(F)F)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F
Show InChI InChI=1S/C19H15F4N5O2/c1-18(7-15(19(21,22)23)30-17(25)28-18)12-6-11(3-4-13(12)20)27-16(29)14-5-2-10(8-24)9-26-14/h2-6,9,15H,7H2,1H3,(H2,25,28)(H,27,29)/t15-,18+/m1/s1
Affinity DataIC50: 230nMAssay Description:Inhibition of human BACE1 in HEK293 cells transfected with wild type APP assessed as reduction of amyloid beta40 level after 18 to 20 hrs by AlphaLIS...More data for this Ligand-Target Pair
TargetBeta-secretase 1(Homo sapiens (Human))
F. Hoffmann-La Roche Inc

Curated by ChEMBL
LigandPNGBDBM50432605(CHEMBL2347207)
Show SMILES C[C@]1(C[C@@H](OC(N)=N1)C(F)(F)F)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F
Show InChI InChI=1S/C19H15F4N5O2/c1-18(7-15(19(21,22)23)30-17(25)28-18)12-6-11(3-4-13(12)20)27-16(29)14-5-2-10(8-24)9-26-14/h2-6,9,15H,7H2,1H3,(H2,25,28)(H,27,29)/t15-,18+/m1/s1
Affinity DataIC50: 776nMAssay Description:Inhibition of human BACE1 using MR121-labeled substrate incubated for 4 mins prior to substrate addition measured after 2 mins by spectrophotometric ...More data for this Ligand-Target Pair