UCSF

ZINC64541114

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2011 33 No

Popular Name: N-[(1S,2R)-1-[(3,5-difluorophenyl)methyl]-3-[[1-[5-(2,2-dimethylpropyl)-1-oxido-pyridin-1-ium-3-yl]c N-[(1S,2R)-1-[(3,5-difluoropheny…

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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) 2.00 8.68 -69.11 4 6 1 91 462.561 10 ↓
Mid Mid (pH 6-8) 2.00 7.53 -23.77 3 6 0 87 461.553 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 720 0.26 Binding ≤ 10μM
CATD-1-E Cathepsin D (cluster #1 Of 1), Eukaryotic Eukaryotes 1050 0.25 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
BACE1_HUMAN P56817 Beta-secretase 1, Human 720 0.26 Binding ≤ 1μM
BACE1_HUMAN P56817 Beta-secretase 1, Human 720 0.26 Binding ≤ 10μM
CATD_HUMAN P07339 Cathepsin D, Human 1050 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% )

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