UCSF

ZINC40414177

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Substance Information

In ZINC since Heavy atoms Benign functionality
April 7th, 2010 19 Yes

Popular Name: 1-[2-(4-methoxyphenoxy)phenyl]-N,N-dimethyl-methanamine 1-[2-(4-methoxyphenoxy)phenyl]-N…

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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) 3.50 8.66 -33.87 1 3 1 23 258.341 5 ↓
Hi High (pH 8-9.5) 3.50 6.24 -4.76 0 3 0 22 257.333 5 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SC6A2-2-E Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic Eukaryotes 680 0.45 Binding ≤ 10μM
SC6A3-3-E Dopamine Transporter (cluster #3 Of 3), Eukaryotic Eukaryotes 6400 0.38 Binding ≤ 10μM
SC6A4-3-E Serotonin Transporter (cluster #3 Of 4), Eukaryotic Eukaryotes 25 0.56 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 680 0.45 Binding ≤ 1μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 25 0.56 Binding ≤ 1μM
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 6400 0.38 Binding ≤ 10μM
SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 680 0.45 Binding ≤ 10μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 25 0.56 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% )