UCSF

ZINC40429666

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Substance Information

In ZINC since Heavy atoms Benign functionality
April 7th, 2010 36 Yes

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

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Download: MOL2 SDF SMILES Flexibase

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) 2.80 7.77 -48.09 4 8 1 108 511.668 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 20 0.30 Binding ≤ 10μM
BACE2-1-E Beta Secretase 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 263 0.26 Binding ≤ 10μM
CATD-1-E Cathepsin D (cluster #1 Of 1), Eukaryotic Eukaryotes 7933 0.20 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
BACE2_HUMAN Q9Y5Z0 Beta Secretase 2, Human 263 0.26 Binding ≤ 1μM
BACE1_HUMAN P56817 Beta-secretase 1, Human 11 0.31 Binding ≤ 1μM
BACE2_HUMAN Q9Y5Z0 Beta Secretase 2, Human 263 0.26 Binding ≤ 10μM
BACE1_HUMAN P56817 Beta-secretase 1, Human 11 0.31 Binding ≤ 10μM
CATD_HUMAN P07339 Cathepsin D, Human 7930 0.20 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% )