UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 4-(4-ethylpiperazin-1-yl)-3-methyl-isoxazolo[4,5-e]pyrimidine 4-(4-ethylpiperazin-1-yl)-3-meth…

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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) 0.84 5.4 -48.73 1 6 1 59 248.31 2 ↓
Mid Mid (pH 6-8) 0.84 3.17 -8.14 0 6 0 58 247.302 2 ↓

Analogs

15735173
15735173

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Popular Name: ethyl ethyl

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT2C-2-E Serotonin 2c (5-HT2c) Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 2052 0.38 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
5HT2C_HUMAN P28335 Serotonin 2c (5-HT2c) Receptor, Human 2052 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) 0.69 5.66 -40.62 1 8 1 86 292.319 4 ↓
Mid Mid (pH 6-8) 0.69 3.18 -5.7 0 8 0 85 291.311 4 ↓

Analogs

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Popular Name: ethyl ethyl

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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) 1.57 7.07 -39.77 1 8 1 86 320.373 6 ↓
Mid Mid (pH 6-8) 1.57 4.75 -5.37 0 8 0 85 319.365 6 ↓

Parameters Provided:

ring.id = 86750
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 = 86750 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=86750&filter.purchasability=annotated

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