UCSF

ZINC13682162

Draw Identity 99% 90% 80% 70%

Substance Information

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

Popular Name: (2S)-1-[4-(1-methylpyrrol-2-yl)phenyl]-2-pyrrolidin-1-yl-pentan-1-one (2S)-1-[4-(1-methylpyrrol-2-yl)p…

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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) 3.97 12.36 -36.77 1 3 1 26 311.449 6 ↓

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 3850 0.33 Binding ≤ 10μM
SC6A3-1-E Dopamine Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 5400 0.32 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 3850 0.33 Binding ≤ 10μM
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 5400 0.32 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.