UCSF

ZINC13682156

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 23rd, 2008 22 Yes

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

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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) 4.90 12.26 -36.86 1 2 1 22 314.474 6 ↓

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 370 0.41 Binding ≤ 10μM
SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 460 0.40 Binding ≤ 10μM
SC6A4-3-E Serotonin Transporter (cluster #3 Of 4), Eukaryotic Eukaryotes 3320 0.35 Binding ≤ 10μM
SC6A2-1-E Norepinephrine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 263 0.42 Functional ≤ 10μM
SC6A3-1-E Dopamine Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 539 0.40 Functional ≤ 10μM
SC6A4-1-E Serotonin Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 1960 0.36 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 460 0.40 Binding ≤ 1μM
SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 370 0.41 Binding ≤ 1μM
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 460 0.40 Binding ≤ 10μM
SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 370 0.41 Binding ≤ 10μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 3320 0.35 Binding ≤ 10μM
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 539 0.40 Functional ≤ 10μM
SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 263 0.42 Functional ≤ 10μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 1960 0.36 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.