UCSF

ZINC13682126

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 23rd, 2008 21 Yes

Popular Name: 1-(Naphthalen-2-yl)-2-(pyrrolidin-1-yl)pentan-1-one 1-(Naphthalen-2-yl)-2-(pyrrolidi…

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CAS Numbers: 850352-11-3 , 850352-53-3

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) 4.50 11.85 -35.09 1 2 1 22 282.407 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 136 0.46 Binding ≤ 10μM
SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 20 0.51 Binding ≤ 10μM
SC6A4-3-E Serotonin Transporter (cluster #3 Of 4), Eukaryotic Eukaryotes 33 0.50 Binding ≤ 10μM
SC6A2-1-E Norepinephrine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 12 0.53 Functional ≤ 10μM
SC6A3-1-E Dopamine Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 40 0.49 Functional ≤ 10μM
SC6A4-1-E Serotonin Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 46 0.49 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 20.1 0.51 Binding ≤ 1μM
SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 136 0.46 Binding ≤ 1μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 33.1 0.50 Binding ≤ 1μM
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 20.1 0.51 Binding ≤ 10μM
SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 136 0.46 Binding ≤ 10μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 33.1 0.50 Binding ≤ 10μM
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 40 0.49 Functional ≤ 10μM
SC6A2_HUMAN P23975 Norepinephrine Transporter, Human 11.7 0.53 Functional ≤ 10μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 46 0.49 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% )