UCSF

ZINC13531050

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2008 24 Yes

Popular Name: 4-[(S)-1-naphthyloxy-phenyl-methyl]piperidine 4-[(S)-1-naphthyloxy-phenyl-meth…

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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) 4.94 11.53 -42.34 2 2 1 26 318.44 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q9WTR4-2-E Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic Eukaryotes 417 0.37 Binding ≤ 10μM
SC6A2-2-E Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic Eukaryotes 120 0.40 Binding ≤ 10μM
SC6A3-3-E Dopamine Transporter (cluster #3 Of 3), Eukaryotic Eukaryotes 370 0.38 Binding ≤ 10μM
SC6A4-1-E Serotonin Transporter (cluster #1 Of 4), Eukaryotic Eukaryotes 8 0.47 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 370 0.38 Binding ≤ 1μM
SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 120 0.40 Binding ≤ 1μM
Q9WTR4_RAT Q9WTR4 Norepinephrine Transporter, Rat 416.6 0.37 Binding ≤ 1μM
SC6A4_RAT P31652 Serotonin Transporter, Rat 20.1 0.45 Binding ≤ 1μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 15 0.46 Binding ≤ 1μM
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 370 0.38 Binding ≤ 10μM
Q9WTR4_RAT Q9WTR4 Norepinephrine Transporter, Rat 416.6 0.37 Binding ≤ 10μM
SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 120 0.40 Binding ≤ 10μM
SC6A4_RAT P31652 Serotonin Transporter, Rat 20.1 0.45 Binding ≤ 10μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 15 0.46 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% )