UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(1R)-1-(4-fluorophenyl)-5-[(E)-styryl]-3H-isobenzofuran-1-yl]-N,N-dimethyl-propan-1-amine 3-[(1R)-1-(4-fluorophenyl)-5-[(E…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q63380-1-E Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 5190 0.25 Binding ≤ 10μM
SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 541 0.29 Binding ≤ 10μM
SC6A3-1-E Dopamine Transporter (cluster #1 Of 3), Eukaryotic Eukaryotes 836 0.28 Binding ≤ 10μM
SC6A4-1-E Serotonin Transporter (cluster #1 Of 4), Eukaryotic Eukaryotes 9 0.38 Binding ≤ 10μM
SC6A4-1-E Serotonin Transporter (cluster #1 Of 4), Eukaryotic Eukaryotes 113 0.32 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A3_RAT P23977 Dopamine Transporter, Rat 541 0.29 Binding ≤ 1μM
SC6A4_RAT P31652 Serotonin Transporter, Rat 113 0.32 Binding ≤ 1μM
SC6A3_RAT P23977 Dopamine Transporter, Rat 541 0.29 Binding ≤ 10μM
SC6A4_RAT P31652 Serotonin Transporter, Rat 113 0.32 Binding ≤ 10μM
Q63380_RAT Q63380 Transporter, Rat 5190 0.25 Binding ≤ 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) 5.97 15.83 -38.35 1 2 1 14 402.533 7 ↓

Parameters Provided:

ring.id = 192323
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 = 192323 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=192323&filter.purchasability=annotated

Embed Link to Results