UCSF

ZINC56834461

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Substance Information

In ZINC since Heavy atoms Benign functionality
January 9th, 2011 40 No

Popular Name: N-[(1R,2S)-1-benzyl-2-hydroxy-3-(tetrahydropyran-4-ylamino)propyl]-diethyl-dioxo-BLAHcarboxamide N-[(1R,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) 3.19 7.4 -68.22 4 9 1 117 569.748 10 ↓
Hi High (pH 8-9.5) 3.19 6.18 -21.43 3 9 0 113 568.74 10 ↓

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 5 0.29 Binding ≤ 10μM
BACE2-1-E Beta Secretase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 150 0.24 Binding ≤ 10μM
CATD-1-E Cathepsin D (cluster #1 Of 1), Eukaryotic Eukaryotes 1620 0.20 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
BACE2_HUMAN Q9Y5Z0 Beta Secretase 2, Human 150 0.24 Binding ≤ 1μM
BACE1_HUMAN P56817 Beta-secretase 1, Human 48 0.26 Binding ≤ 1μM
BACE2_HUMAN Q9Y5Z0 Beta Secretase 2, Human 150 0.24 Binding ≤ 10μM
BACE1_HUMAN P56817 Beta-secretase 1, Human 48 0.26 Binding ≤ 10μM
CATD_HUMAN P07339 Cathepsin D, Human 1620 0.20 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.