Compile Data Set for Download or QSAR
Found 1 Enz. Inhib. hit(s) for PDB: 3DM6
TargetBeta-secretase 1(Homo sapiens (Human))
Linköping University

Curated by ChEMBL
LigandPNGBDBM50274099(5-((S)-2-{(3S,4S)-5-(3,5-Difluoro-phenoxy)-3-hydro...)
Show SMILES CC(C)[C@H](NC(=O)C[C@H](O)[C@H](COc1cc(F)cc(F)c1)NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)c1ccccc1)N(C)S(C)(=O)=O)C(=O)Nc1cc(cc(c1)C(O)=O)C(O)=O
Show InChI InChI=1S/C42H45F2N5O12S/c1-22(2)37(40(54)46-31-13-27(41(55)56)12-28(14-31)42(57)58)48-36(51)20-35(50)34(21-61-33-18-29(43)17-30(44)19-33)47-39(53)26-11-25(15-32(16-26)49(4)62(5,59)60)38(52)45-23(3)24-9-7-6-8-10-24/h6-19,22-23,34-35,37,50H,20-21H2,1-5H3,(H,45,52)(H,46,54)(H,47,53)(H,48,51)(H,55,56)(H,57,58)/t23-,34+,35+,37+/m1/s1
Affinity DataIC50: 37nMAssay Description:Inhibition of human BACE1 expressed in Escherichia coli BL21(DE3) by resolved fluorescence assayMore data for this Ligand-Target Pair