UCSF

ZINC33852020

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) 2.76 6.49 -34.87 2 2 1 34 206.309 4
Hi High (pH 8-9.5) 2.76 5.33 -5.68 1 2 0 29 205.301 4

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SC6A2-1-E Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic Eukaryotes 8700 0.47 Binding ≤ 10μM
SC6A3-2-E Dopamine Transporter (cluster #2 Of 3), Eukaryotic Eukaryotes 5730 0.49 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 2310 0.53 Binding ≤ 10μM
SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 5700 0.49 Binding ≤ 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% )