UCSF

ZINC56834456

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Substance Information

In ZINC since Heavy atoms Benign functionality
January 9th, 2011 39 No

Popular Name: N-[(1S,2S)-1-benzyl-2-hydroxy-3-(3,3,3-trifluoropropylamino)propyl]-ethyl-methyl-dioxo-BLAHcarboxami 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) 2.92 8.54 -76.66 4 8 1 108 567.654 11 ↓
Mid Mid (pH 6-8) 2.92 7.14 -24.24 3 8 0 104 566.646 11 ↓

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 3 0.31 Binding ≤ 10μM
BACE2-1-E Beta Secretase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 75 0.26 Binding ≤ 10μM
CATD-1-E Cathepsin D (cluster #1 Of 1), Eukaryotic Eukaryotes 570 0.22 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
BACE2_HUMAN Q9Y5Z0 Beta Secretase 2, Human 75 0.26 Binding ≤ 1μM
BACE1_HUMAN P56817 Beta-secretase 1, Human 3 0.31 Binding ≤ 1μM
CATD_HUMAN P07339 Cathepsin D, Human 570 0.22 Binding ≤ 1μM
BACE2_HUMAN Q9Y5Z0 Beta Secretase 2, Human 75 0.26 Binding ≤ 10μM
BACE1_HUMAN P56817 Beta-secretase 1, Human 3 0.31 Binding ≤ 10μM
CATD_HUMAN P07339 Cathepsin D, Human 570 0.22 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Collagen degradation
Metabolism of Angiotensinogen to Angiotensins
MHC class II antigen presentation

Rings

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

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