UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: allyl allyl

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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) 3.04 7.32 -37.86 1 5 -1 70 350.489 5 ↓
Mid Mid (pH 6-8) 3.79 8.4 -11.49 2 5 0 63 351.497 6 ↓

Analogs

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Popular Name: allyl allyl

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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) 3.04 7.33 -37.68 1 5 -1 70 350.489 5 ↓
Mid Mid (pH 6-8) 3.79 8.4 -11.47 2 5 0 63 351.497 6 ↓

Analogs

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Popular Name: isobutyl isobutyl

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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) 3.52 8.2 -37.84 1 5 -1 70 366.532 5 ↓
Mid Mid (pH 6-8) 4.27 9.27 -11.19 2 5 0 63 367.54 6 ↓

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) 3.83 8.49 -37.81 1 5 -1 70 366.532 6 ↓
Mid Mid (pH 6-8) 4.58 9.41 -11.05 2 5 0 63 367.54 7 ↓

Parameters Provided:

ring.id = 452024
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 = 452024 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=452024&filter.purchasability=annotated

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