UCSF

ZINC13646007

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 22nd, 2008 20 Yes

Popular Name: [3-amino-4-[2-(dimethylaminomethyl)phenyl]sulfanyl-phenyl]methanol [3-amino-4-[2-(dimethylaminometh…

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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) 2.41 5.75 -36.61 4 3 1 51 289.424 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 787 0.43 Binding ≤ 10μM
SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 3608 0.38 Binding ≤ 10μM
SC6A4-3-E Serotonin Transporter (cluster #3 Of 4), Eukaryotic Eukaryotes 1 0.63 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 303 0.46 Binding ≤ 1μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 0.57 0.65 Binding ≤ 1μM
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 3608 0.38 Binding ≤ 10μM
SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 303 0.46 Binding ≤ 10μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 0.57 0.65 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.