UCSF

ZINC56834510

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Substance Information

In ZINC since Heavy atoms Benign functionality
January 9th, 2011 44 No

Popular Name: 5-[(1S)-1-aminoethyl]-N3-[(1S,2S)-1-[(3,5-difluorophenyl)methyl]-2-hydroxy-3-[(3-methoxyphenyl)methy 5-[(1S)-1-aminoethyl]-N3-[(1S,2S…

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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) 2.27 10.65 -113.73 7 8 2 123 612.762 16 ↓
Hi High (pH 8-9.5) 2.27 10.38 -60.63 6 8 1 121 611.754 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 640 0.20 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
BACE1_HUMAN P56817 Beta-secretase 1, Human 123 0.22 Binding ≤ 1μM
BACE1_HUMAN P56817 Beta-secretase 1, Human 123 0.22 Binding ≤ 10μM

Rings

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

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