UCSF

ZINC00898396

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 7th, 2005 20 Yes

Popular Name: anonaine anonaine

Find On: PubMed — Wikipedia — Google

CAS Number: 1862-41-5

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) 3.25 7.14 -52.29 2 3 1 35 266.32 0 ↓
Mid Mid (pH 6-8) 3.25 5.83 -7.98 1 3 0 30 265.312 0 ↓

Vendor Notes

Note Type Comments Provided By
Target Prostaglandin G/H synthase 2(P35354)&Interferon beta(P01574) Herbal Ingredients Targets

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 800 0.43 Binding ≤ 10μM
Z80026-1-O AGS (Gastric Adenocarcinoma Cells) (cluster #1 Of 2), Other Other 8600 0.35 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A3_RAT P23977 Dopamine Transporter, Rat 800 0.43 Binding ≤ 1μM
SC6A3_RAT P23977 Dopamine Transporter, Rat 800 0.43 Binding ≤ 10μM
Z80026 Z80026 AGS (Gastric Adenocarcinoma Cells) 8600 0.35 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Dopamine clearance from the synaptic cleft
Na+/Cl- dependent neurotransmitter transporters

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