UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

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) 0.81 4.1 -15.83 1 8 0 89 334.376 5 ↓
Mid Mid (pH 6-8) 1.27 3.57 -46.04 0 8 -1 92 333.368 5 ↓
Lo Low (pH 4.5-6) 0.81 6.67 -59.48 2 8 1 90 335.384 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

Find On: PubMed — Wikipedia — Google

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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) 0.81 4.12 -16.21 1 8 0 89 334.376 5 ↓
Mid Mid (pH 6-8) 1.27 3.57 -45.79 0 8 -1 92 333.368 5 ↓
Lo Low (pH 4.5-6) 0.81 6.39 -59.82 2 8 1 90 335.384 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

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) 1.29 4.53 -15.54 1 8 0 89 348.403 5 ↓
Mid Mid (pH 6-8) 1.75 3.95 -46 0 8 -1 92 347.395 5 ↓
Lo Low (pH 4.5-6) 1.29 6.96 -56.75 2 8 1 90 349.411 5 ↓

Parameters Provided:

ring.id = 410002
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 = 410002 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=410002&filter.purchasability=annotated

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