UCSF

ZINC13677478

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 23rd, 2008 27 No

Popular Name: N-benzyl-2-[[(3S,4R)-4-(4-chlorophenyl)-1-methyl-3-piperidyl]methylsulfanyl]acetamide N-benzyl-2-[[(3S,4R)-4-(4-chloro…

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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) 4.62 12.57 -44.55 2 3 1 34 403.999 7 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q9WTR4-1-E Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic Eukaryotes 32 0.39 Binding ≤ 10μM
SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 1570 0.30 Binding ≤ 10μM
SC6A4-3-E Serotonin Transporter (cluster #3 Of 4), Eukaryotic Eukaryotes 753 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q9WTR4_RAT Q9WTR4 Norepinephrine Transporter, Rat 32 0.39 Binding ≤ 1μM
SC6A4_RAT P31652 Serotonin Transporter, Rat 753 0.32 Binding ≤ 1μM
SC6A3_RAT P23977 Dopamine Transporter, Rat 1570 0.30 Binding ≤ 10μM
Q9WTR4_RAT Q9WTR4 Norepinephrine Transporter, Rat 32 0.39 Binding ≤ 10μM
SC6A4_RAT P31652 Serotonin Transporter, Rat 753 0.32 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Dopamine clearance from the synaptic cleft
Na+/Cl- dependent neurotransmitter transporters

Rings

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

No pre-computed analogs available. Try a structural similarity search.