UCSF

ZINC42804037

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Substance Information

In ZINC since Heavy atoms Benign functionality
May 4th, 2010 41 No

Popular Name: N-[(1S,2R)-1-benzyl-2-hydroxy-3-(1,1,5-trimethylhexylamino)propyl]-3-(1,1-dioxothiazinan-2-yl)-5-(et N-[(1S,2R)-1-benzyl-2-hydroxy-3-…

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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) 5.34 8.85 -63.5 5 8 1 115 587.851 15 ↓

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 69 0.24 Binding ≤ 10μM
BACE2-1-E Beta Secretase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 4370 0.18 Binding ≤ 10μM
CATD-1-E Cathepsin D (cluster #1 Of 1), Eukaryotic Eukaryotes 2340 0.19 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
BACE1_HUMAN P56817 Beta-secretase 1, Human 122.13 0.24 Binding ≤ 1μM
BACE2_HUMAN Q9Y5Z0 Beta Secretase 2, Human 4370 0.18 Binding ≤ 10μM
BACE1_HUMAN P56817 Beta-secretase 1, Human 122.13 0.24 Binding ≤ 10μM
CATD_HUMAN P07339 Cathepsin D, Human 2340 0.19 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

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

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