UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (4-benzylpiperazin-1-yl)-[1-[(2R,3R)-3-hydroxytetralin-2-yl]-4-piperidyl]methanone (4-benzylpiperazin-1-yl)-[1-[(2R…

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Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic Eukaryotes 118 0.30 Binding ≤ 10μM
VACHT-1-E Vesicular Acetylcholine Transporter (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.38 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SGMR1_CAVPO Q60492 Sigma-1 Receptor, Guinea Pig 118.12 0.30 Binding ≤ 1μM
VACHT_TORCA P81721 Vesicular Acetylcholine Transporter, Torca 2.08 0.38 Binding ≤ 1μM
SGMR1_CAVPO Q60492 Sigma-1 Receptor, Guinea Pig 118.12 0.30 Binding ≤ 10μM
VACHT_TORCA P81721 Vesicular Acetylcholine Transporter, Torca 2.08 0.38 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) 2.90 9.57 -47.3 2 5 1 48 434.604 4 ↓
Mid Mid (pH 6-8) 2.90 11.78 -106.96 3 5 2 49 435.612 4 ↓

Parameters Provided:

ring.id = 543715
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 = 543715 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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