UCSF

ZINC13682199

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 23rd, 2008 18 Yes

Popular Name: (2R)-1-(p-tolyl)-2-pyrrolidin-1-yl-pent-4-en-1-one (2R)-1-(p-tolyl)-2-pyrrolidin-1-…

Find On: PubMed — Wikipedia — Google

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) 3.24 9.79 -32.49 1 2 1 22 244.358 5 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SC6A2-1-E Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic Eukaryotes 1400 0.46 Binding ≤ 10μM
SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 91 0.55 Binding ≤ 10μM
SC6A2-1-E Norepinephrine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 88 0.55 Functional ≤ 10μM
SC6A3-1-E Dopamine Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 55 0.56 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 90.5 0.55 Binding ≤ 1μM
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 90.5 0.55 Binding ≤ 10μM
SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 1400 0.46 Binding ≤ 10μM
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 55 0.56 Functional ≤ 10μM
SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 88 0.55 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% )

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