UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

34884973
34884973
35823447
35823447
35823448
35823448

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

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

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 11.61 -35.15 1 2 1 22 282.407 5 ↓

Analogs

34884973
34884973
35823447
35823447
35823448
35823448

Draw Identity 99% 90% 80% 70%

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

Find On: PubMed — Wikipedia — Google

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

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 ↓

Parameters Provided:

ring.id = 225432
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 225432 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=225432&filter.purchasability=annotated

Embed Link to Results