UCSF

ZINC28892869

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Substance Information

In ZINC since Heavy atoms Benign functionality
March 8th, 2009 31 Yes

Popular Name: (3R)-N,N-dimethyl-3-(4-methylsulfanylphenoxy)-3-[4-[3-(1-piperidyl)propoxy]phenyl]propan-1-amine (3R)-N,N-dimethyl-3-(4-methylsul…

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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) 5.58 15.63 -82.9 2 4 2 27 444.685 12 ↓
Hi High (pH 8-9.5) 5.58 13.09 -39.25 1 4 1 26 443.677 12 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
HRH3-2-E Histamine H3 Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 1 0.41 Binding ≤ 10μM
SC6A4-1-E Serotonin Transporter (cluster #1 Of 4), Eukaryotic Eukaryotes 1 0.41 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HRH3_HUMAN Q9Y5N1 Histamine H3 Receptor, Human 0.9 0.41 Binding ≤ 1μM
SC6A4_RAT P31652 Serotonin Transporter, Rat 1.3 0.40 Binding ≤ 1μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 10 0.36 Binding ≤ 1μM
HRH3_HUMAN Q9Y5N1 Histamine H3 Receptor, Human 0.9 0.41 Binding ≤ 10μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 10 0.36 Binding ≤ 10μM
SC6A4_RAT P31652 Serotonin Transporter, Rat 1.3 0.40 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (i) signalling events
Histamine receptors

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