UCSF

ZINC49305541

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Substance Information

In ZINC since Heavy atoms Benign functionality
September 26th, 2010 23 Yes

Popular Name: [(1R,2R,3R,5S)-2-(acetoxymethyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] [(1R,2R,3R,5S)-2-(acetoxymethyl)…

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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) 3.08 10.71 -42.94 1 5 1 57 318.393 6 ↓
Hi High (pH 8-9.5) 3.08 8.35 -8.72 0 5 0 56 317.385 6 ↓

Activity (Go SEA)

ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A3_RAT P23977 Dopamine Transporter, Rat 272 0.40 Binding ≤ 1μM
SC6A3_RAT P23977 Dopamine Transporter, Rat 272 0.40 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% )