UCSF

ZINC49525578

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 1st, 2010 25 Yes

Popular Name: [(1S,3S,4R,5R)-8-methyl-3-(p-tolyl)-8-azabicyclo[3.2.1]octan-4-yl]-(p-tolyl)methanone [(1S,3S,4R,5R)-8-methyl-3-(p-tol…

Find On: PubMed — Wikipedia — Google

Download: MOL2 SDF SMILES Flexibase

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) 5.33 13.26 -46.06 1 2 1 22 334.483 3 ↓
Hi High (pH 8-9.5) 5.33 10.9 -5.92 0 2 0 20 333.475 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 17 0.44 Binding ≤ 10μM
Z50597-1-O Rattus Norvegicus (cluster #1 Of 12), Other Other 82 0.40 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A3_RAT P23977 Dopamine Transporter, Rat 17 0.44 Binding ≤ 1μM
SC6A3_RAT P23977 Dopamine Transporter, Rat 17 0.44 Binding ≤ 10μM
Z50597 Z50597 Rattus Norvegicus 82 0.40 Functional ≤ 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% )