UCSF

ZINC56851039

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Substance Information

In ZINC since Heavy atoms Benign functionality
January 10th, 2011 41 No

Popular Name: N3-[(1R,2R,4R)-5-(cyclopropylamino)-1-[(3,5-difluorophenoxy)methyl]-2-hydroxy-4-methoxy-5-oxo-pentyl N3-[(1R,2R,4R)-5-(cyclopropylami…

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Annotations

Vendors

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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) 2.82 11.02 -27.52 3 9 0 117 575.653 16 ↓

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 220 0.23 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
BACE1_HUMAN P56817 Beta-secretase 1, Human 220 0.23 Binding ≤ 1μM
BACE1_HUMAN P56817 Beta-secretase 1, Human 220 0.23 Binding ≤ 10μM

Rings

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

No pre-computed analogs available. Try a structural similarity search.