UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1-[2-[bis(4-fluorophenyl)methoxy]ethyl]-4-(3-phenylbut-3-enyl)piperazine 1-[2-[bis(4-fluorophenyl)methoxy…

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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 18 0.32 Binding ≤ 10μM
SC6A4-1-E Serotonin Transporter (cluster #1 Of 4), Eukaryotic Eukaryotes 190 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 18 0.32 Binding ≤ 1μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 190 0.28 Binding ≤ 1μM
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 18 0.32 Binding ≤ 10μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 190 0.28 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 15.51 -42.35 1 3 1 17 463.592 10 ↓
Hi High (pH 8-9.5) 5.97 13.4 -6.67 0 3 0 16 462.584 10 ↓

Analogs

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Popular Name: 1-(2-benzhydryloxyethyl)-4-(3-phenylbut-3-enyl)piperazine 1-(2-benzhydryloxyethyl)-4-(3-ph…

Find On: PubMed — Wikipedia — Google

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 30 0.33 Binding ≤ 10μM
SC6A4-3-E Serotonin Transporter (cluster #3 Of 4), Eukaryotic Eukaryotes 1800 0.25 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 30 0.33 Binding ≤ 1μM
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 30 0.33 Binding ≤ 10μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 1800 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) 5.65 15.39 -38.68 1 3 1 17 427.612 10 ↓
Hi High (pH 8-9.5) 5.65 13.26 -5.53 0 3 0 16 426.604 10 ↓

Parameters Provided:

ring.id = 139304
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 = 139304 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=139304&filter.purchasability=annotated

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