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Ligand · 954

954 · 5-{(2E,4aR,7aR)-6-[5-fluoro-4-methyl-6-(methylsulfanyl)pyrimidin-2-yl]-2-imino-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl}thiophene-2-carbonitrile

954, 5-{(2E,4aR,7aR)-6-[5-fluoro-4-methyl-6-(methylsulfanyl)pyrimidin-2-yl]-2-imino-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl}thiophene-2-carbonitrile (C18 H18 F N7 O S2, 431.5 g/mol), in the MolNFT structures on GenesisL1…

Component
954
Formula
C18 H18 F N7 O S2
Class
ligand
Structures
1
PDB entries
1

Binding sites

954 in 1 structure; the first of them:

  • 5HDZ · BACE-1 in complex with (7aR)-7a-(5-cyanothiophen-2-yl)-6-(5-fluoro-4-methyl-6-(methylthio)… · 954 A501 · binds GLN73, LEU91, ASP93, GLY95, SER96, ASN98, VAL130, TYR132 and 8 more

Residues it binds most

ILE 2, ASP 2, GLY 2, TRP 2, ARG 2, ASN 2, LEU 2, SER 2, THR 2, TYR 2 (residue and the binding sites it lines).

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