UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]-1-phenyl-ethanone 2-[4-[2-[bis(4-fluorophenyl)meth…

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Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SC6A3-2-E Dopamine Transporter (cluster #2 Of 3), Eukaryotic Eukaryotes 54 0.31 Binding ≤ 10μM
SC6A4-2-E Serotonin Transporter (cluster #2 Of 4), Eukaryotic Eukaryotes 88 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 54 0.31 Binding ≤ 1μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 88 0.30 Binding ≤ 1μM
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 54 0.31 Binding ≤ 10μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 88 0.30 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) 4.87 13.82 -47.14 1 4 1 34 451.537 9 ↓
Hi High (pH 8-9.5) 4.87 11.63 -11.5 0 4 0 33 450.529 9 ↓

Analogs

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Popular Name: 2-[4-(2-benzhydryloxyethyl)piperazin-1-yl]-1-phenyl-ethanone 2-[4-(2-benzhydryloxyethyl)piper…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SC6A3-2-E Dopamine Transporter (cluster #2 Of 3), Eukaryotic Eukaryotes 450 0.29 Binding ≤ 10μM
SC6A4-2-E Serotonin Transporter (cluster #2 Of 4), Eukaryotic Eukaryotes 1400 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 450 0.29 Binding ≤ 1μM
SC6A3_HUMAN Q01959 Dopamine Transporter, Human 450 0.29 Binding ≤ 10μM
SC6A4_HUMAN P31645 Serotonin Transporter, Human 1400 0.26 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) 4.54 13.69 -39.54 1 4 1 34 415.557 9 ↓
Hi High (pH 8-9.5) 4.54 11.49 -9.61 0 4 0 33 414.549 9 ↓

Parameters Provided:

ring.id = 139311
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 = 139311 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=139311&filter.purchasability=annotated

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