UCSF

ZINC29125259

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
March 10th, 2009 19 Yes

Popular Name: N-methyl-1-[6-methyl-4-(2-methylsulfanylphenoxy)-3-pyridyl]methanamine N-methyl-1-[6-methyl-4-(2-methyl…

Find On: PubMed — Wikipedia — Google

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) 2.77 7.14 -36.83 2 3 1 39 275.397 5 ↓
Hi High (pH 8-9.5) 2.77 5.64 -5.85 1 3 0 34 274.389 5 ↓
Mid Mid (pH 6-8) 2.77 7.53 -100.05 3 3 2 40 276.405 5 ↓

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 232 0.49 Binding ≤ 10μM
SC6A3-3-E Dopamine Transporter (cluster #3 Of 3), Eukaryotic Eukaryotes 1750 0.42 Binding ≤ 10μM
SC6A4-1-E Serotonin Transporter (cluster #1 Of 4), Eukaryotic Eukaryotes 133 0.51 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 232 0.49 Binding ≤ 1μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 133 0.51 Binding ≤ 1μM
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 1750 0.42 Binding ≤ 10μM
SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 232 0.49 Binding ≤ 10μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 133 0.51 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% )

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