UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: Abacavir sulfate Abacavir sulfate

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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) -1.10 4.69 -56.44 3 10 -1 148 365.395 6 ↓
Lo Low (pH 4.5-6) -1.10 5.08 -46.64 4 10 0 149 366.403 6 ↓

Analogs

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Popular Name: AbacavirCarboxylate AbacavirCarboxylate

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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) 1.10 8.84 -54.4 3 8 -1 122 299.314 4 ↓
Lo Low (pH 4.5-6) 1.10 9.23 -43.64 4 8 0 123 300.322 4 ↓

Parameters Provided:

ring.id = 12941
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 = 12941 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=12941&filter.purchasability=annotated

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