UCSF

ZINC56834453

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
January 9th, 2011 36 Yes

Popular Name: N-[(1S,2S)-1-benzyl-2-hydroxy-3-(prop-2-ynylamino)propyl]-ethyl-methyl-dioxo-BLAHcarboxamide N-[(1S,2S)-1-benzyl-2-hydroxy-3-…

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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) 1.89 6.48 -23.65 3 8 0 104 508.644 9 ↓
Mid Mid (pH 6-8) 1.89 7.9 -69.42 4 8 1 108 509.652 9 ↓

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 26 0.29 Binding ≤ 10μM
BACE2-1-E Beta Secretase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 1490 0.23 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
BACE1_HUMAN P56817 Beta-secretase 1, Human 11 0.31 Binding ≤ 1μM
BACE2_HUMAN Q9Y5Z0 Beta Secretase 2, Human 1490 0.23 Binding ≤ 10μM
BACE1_HUMAN P56817 Beta-secretase 1, Human 11 0.31 Binding ≤ 10μM

Rings

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

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