UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: Coaxil Coaxil

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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) 3.73 9.99 -77.61 2 6 0 94 402.516 8 ↓
Mid Mid (pH 6-8) 3.73 9.36 -53.23 1 6 -1 90 401.508 8 ↓
Lo Low (pH 4.5-6) 3.73 8.01 -53.5 3 6 1 91 403.524 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Coaxil Coaxil

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.73 9.98 -77.74 2 6 0 94 402.516 8 ↓
Mid Mid (pH 6-8) 3.73 8.77 -54 1 6 -1 90 401.508 8 ↓
Lo Low (pH 4.5-6) 3.73 8 -53.64 3 6 1 91 403.524 8 ↓

Parameters Provided:

ring.id = 581324
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 = 581324 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=581324&filter.purchasability=annotated

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