Cloned (Comment) | Organism |
---|---|
- |
Homo sapiens |
Crystallization (Comment) | Organism |
---|---|
in complex with inhibitor N-[(2S)-1-[[(3S)-1-(butan-2-ylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]-N'-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide, to 2.2 A resolution. The amine functionality of the reduced amide isostere forms two tight hydrogen bonds with active site aspartic acid Asp228. The other active site Asp32 is not directly interacting with the reduced amide isostere. Asp32 is extensively hydrogen bonded the amide nitrogen of Gly34, the hydroxyl group of Ser35, and the amide nitrogen of Gly230. These interactions appear to lock Asp32 in a rigid conformation | Homo sapiens |
Inhibitors | Comment | Organism | Structure |
---|---|---|---|
N-[(2S)-1-[[(2S,3S)-1-(butan-2-ylamino)-3-hydroxy-1-oxohexan-2-yl]amino]-3-phenylpropan-2-yl]-7-ethyl-1-methyl-3,4-dihydro-1H-[1,2,5]thiadiazepino[3,4,5-hi]indole-9-carboxamide 2,2-dioxide | compound designed specifically to interact with S1' active site residues to provide selectivity over memapsin 1 and cathepsin D. Inhibitor exhibits exceedingly potent inhibitory activity and high selectivity over BACE 2 and cathepsin D | Homo sapiens | |
N-[(2S)-1-[[(3S)-1-(butan-2-ylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]-N'-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide | compound designed specifically to interact with S1' active site residues to provide selectivity over memapsin 1 and cathepsin D. Inhibitor exhibits exceedingly potent inhibitory activity and high selectivity over BACE 2 and cathepsin D | Homo sapiens |
Organism | UniProt | Comment | Textmining |
---|---|---|---|
Homo sapiens | P56817 | - |
- |
Ki Value [mM] | Ki Value maximum [mM] | Inhibitor | Comment | Organism | Structure |
---|---|---|---|---|---|
0.0000004 | - |
N-[(2S)-1-[[(2S,3S)-1-(butan-2-ylamino)-3-hydroxy-1-oxohexan-2-yl]amino]-3-phenylpropan-2-yl]-7-ethyl-1-methyl-3,4-dihydro-1H-[1,2,5]thiadiazepino[3,4,5-hi]indole-9-carboxamide 2,2-dioxide | inhibitor exhibits a cellular IC50 value of 15 nM. pH not specified in the publication, temperature not specified in the publication | Homo sapiens | |
0.000025 | - |
N-[(2S)-1-[[(3S)-1-(butan-2-ylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-3-phenylpropan-2-yl]-5-[methyl(methylsulfonyl)amino]-N'-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide | pH not specified in the publication, temperature not specified in the publication | Homo sapiens |