UCSF

ZINC56942143

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Substance Information

In ZINC since Heavy atoms Benign functionality
January 12th, 2011 30 Yes

Popular Name: (2R,4R,5S)-N-butyl-4-hydroxy-2,7-dimethyl-5-[[(2R)-2-(4-methylpentanoylamino)propanoyl]amino]octanam (2R,4R,5S)-N-butyl-4-hydroxy-2,7…

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Annotations

Vendors

    None

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.33 5.57 -13.24 4 7 0 108 427.63 15 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
BACE1-1-E Beta-secretase 1 (cluster #1 Of 4), Eukaryotic Eukaryotes 3700 0.25 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
BACE1_HUMAN P56817 Beta-secretase 1, Human 3700 0.25 Binding ≤ 10μM

Analogs ( Draw Identity 99% 90% 80% 70% )