BDBM16692 1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-(N-methylmethanesulfonamido)-3-N-[(2S)-1-{[(1S)-1-[(2-methylpropyl)carbamoyl]ethyl]amino}-3-phenylpropan-2-yl]benzene-1,3-dicarboxamide::psi[CH2NH] reduced amide isostere, 4b
SMILES: CC(C)CNC(=O)[C@H](C)NC[C@H](Cc1ccccc1)NC(=O)c1cc(cc(c1)C(=O)N[C@H](C)c1ccc(F)cc1)N(C)S(C)(=O)=O
InChI Key: InChIKey=FZTXBRKPIRTQCY-QEGDFHJFSA-N
Target/Host (Institution) | Ligand | Target/Host Links | Ligand Links | Trg + Lig Links | Ki nM | ΔG° kcal/mole | IC50 nM | Kd nM | EC50/IC50 nM | koff s-1 | kon M-1s-1 | pH | Temp °C |
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Beta-secretase 1 (Homo sapiens (Human)) | BDBM16692 (1-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-(N-methylmeth...) | PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD antibodypedia GoogleScholar AffyNet | MMDB PC cid PC sid PDB UniChem Patents Similars | MMDB PDB Article PubMed | n/a | n/a | 8 | n/a | n/a | n/a | n/a | 4.5 | 22 |
Merck Research Laboratories | Assay Description The assay was performed using a 96-well format on a HPLC equipped with four 96-well plate holders. Test compounds were preincubated with enzymes for ... | Bioorg Med Chem Lett 16: 3635-8 (2006) Article DOI: 10.1016/j.bmcl.2006.04.076 BindingDB Entry DOI: 10.7270/Q27P8WN0 | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) |