UCSF

ZINC28892777

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Substance Information

In ZINC since Heavy atoms Benign functionality
March 8th, 2009 33 Yes

Popular Name: (3S)-N,N-dimethyl-3-[4-[3-(1-piperidyl)propoxy]phenyl]-3-[4-(trifluoromethyl)phenoxy]propan-1-amine (3S)-N,N-dimethyl-3-[4-[3-(1-pip…

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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) 6.04 15.61 -86.8 2 4 2 27 466.588 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 3 0.36 Binding ≤ 10μM
SC6A4-3-E Serotonin Transporter (cluster #3 Of 4), Eukaryotic Eukaryotes 10 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HRH3_HUMAN Q9Y5N1 Histamine H3 Receptor, Human 2.7 0.36 Binding ≤ 1μM
SC6A4_RAT P31652 Serotonin Transporter, Rat 10 0.34 Binding ≤ 1μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 14 0.33 Binding ≤ 1μM
HRH3_HUMAN Q9Y5N1 Histamine H3 Receptor, Human 2.7 0.36 Binding ≤ 10μM
SC6A4_RAT P31652 Serotonin Transporter, Rat 10 0.34 Binding ≤ 10μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 14 0.33 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
G alpha (i) signalling events
Histamine receptors

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