UCSF

ZINC00370772

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) -0.97 -1.27 -15 4 7 0 110 209.209 3
Lo Low (pH 4.5-6) -0.97 -5.39 -36.69 5 7 1 111 210.217 3
Lo Low (pH 4.5-6) -0.97 -0.9 -38.73 5 7 1 111 210.217 3

Vendor Notes

Note Type Comments Provided By
biological_use Antiviral agent ZereneX Building Blocks
mp 202 - 203 MolMall (formerly Molecular Diversity Preservation International)
biological_use Antiviral agent IBScreen Bioactives
mechanism S-Adenosyl-L-homocysteine ZereneX Building Blocks
mechanism S-Adenosyl-L-homocysteine hydrolase inhibitor IBScreen Bioactives

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AA2AR-1-E Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 8500 0.47 Binding ≤ 10μM
SAHH-1-E Adenosylhomocysteinase (cluster #1 Of 1), Eukaryotic Eukaryotes 280 0.61 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SAHH_HUMAN P23526 Adenosylhomocysteinase, Human 280 0.61 Binding ≤ 1μM
AA2AR_HUMAN P29274 Adenosine A2a Receptor, Human 8500 0.47 Binding ≤ 10μM
SAHH_HUMAN P23526 Adenosylhomocysteinase, Human 280 0.61 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Adenosine P1 receptors
G alpha (s) signalling events
Methylation
NGF-independant TRKA activation
Sulfur amino acid metabolism

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