UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]pyrrolidine-2,5-dione 1-[4-[4-(3-chlorophenyl)piperazi…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT1A-1-E Serotonin 1a (5-HT1a) Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 32 0.44 Binding ≤ 10μM
5HT2A-1-E Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 121 0.40 Binding ≤ 10μM
DRD2-14-E Dopamine D2 Receptor (cluster #14 Of 24), Eukaryotic Eukaryotes 7800 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
5HT1A_RAT P19327 Serotonin 1a (5-HT1a) Receptor, Rat 32 0.44 Binding ≤ 1μM
5HT2A_RAT P14842 Serotonin 2a (5-HT2a) Receptor, Rat 121 0.40 Binding ≤ 1μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 7800 0.30 Binding ≤ 10μM
5HT1A_RAT P19327 Serotonin 1a (5-HT1a) Receptor, Rat 32 0.44 Binding ≤ 10μM
5HT2A_RAT P14842 Serotonin 2a (5-HT2a) Receptor, Rat 121 0.40 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) 2.20 8.8 -44.6 1 5 1 45 350.87 6 ↓

Analogs

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Popular Name: 1-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyrrolidine-2,5-dione 1-[4-[4-[3-(trifluoromethyl)phen…

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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) 2.42 9.3 -47.04 1 5 1 45 384.422 7 ↓

Parameters Provided:

ring.id = 224029
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 = 224029 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=224029&filter.purchasability=annotated

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