UCSF

ZINC56834305

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Substance Information

In ZINC since Heavy atoms Benign functionality
January 9th, 2011 32 Yes

Popular Name: (2R,4R)-N-butyl-4-[(1S,4S,15R)-4,15-dimethyl-3,6-dioxo-2,5-diazacyclohexadec-1-yl]-4-hydroxy-2-methy (2R,4R)-N-butyl-4-[(1S,4S,15R)-4…

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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) 4.21 5.6 -13.68 4 7 0 108 453.668 7 ↓

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 250 0.29 Binding ≤ 10μM
CATD-1-E Cathepsin D (cluster #1 Of 1), Eukaryotic Eukaryotes 1700 0.25 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
BACE1_HUMAN P56817 Beta-secretase 1, Human 250 0.29 Binding ≤ 1μM
BACE1_HUMAN P56817 Beta-secretase 1, Human 250 0.29 Binding ≤ 10μM
CATD_HUMAN P07339 Cathepsin D, Human 1700 0.25 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% )