UCSF

ZINC56834516

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Substance Information

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

Popular Name: N3-[(1S,2S)-1-[(3,5-difluorophenyl)methyl]-2-hydroxy-3-[(3-methoxyphenyl)methylamino]propyl]-N1-[(1R N3-[(1S,2S)-1-[(3,5-difluorophen…

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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) 5.04 11.64 -75.52 5 7 1 104 606.665 13 ↓
Hi High (pH 8-9.5) 5.04 10.22 -24.11 4 7 0 100 605.657 13 ↓

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 266 0.21 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
BACE1_HUMAN P56817 Beta-secretase 1, Human 166 0.22 Binding ≤ 1μM
BACE1_HUMAN P56817 Beta-secretase 1, Human 166 0.22 Binding ≤ 10μM

Rings

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