UCSF

ZINC56727950

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
January 7th, 2011 18 Yes

Popular Name: (1R,2R,3S,5S)-8-methyl-3-phenyl-2-propyl-8-azabicyclo[3.2.1]octane (1R,2R,3S,5S)-8-methyl-3-phenyl-…

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Annotations

Vendors

    None

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) 4.73 10.43 -34.32 1 1 1 4 244.402 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 7 0.63 Binding ≤ 10μM
SC6A4-3-E Serotonin Transporter (cluster #3 Of 4), Eukaryotic Eukaryotes 95 0.55 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A3_RAT P23977 Dopamine Transporter, Rat 12.2 0.62 Binding ≤ 1μM
SC6A4_RAT P31652 Serotonin Transporter, Rat 86.8 0.55 Binding ≤ 1μM
SC6A3_RAT P23977 Dopamine Transporter, Rat 12.2 0.62 Binding ≤ 10μM
SC6A4_RAT P31652 Serotonin Transporter, Rat 86.8 0.55 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% )