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) 2.26 4.31 -24.89 2 6 0 84 311.407 9 ↓
Hi High (pH 8-9.5) 2.72 2.82 -46.41 1 6 -1 87 310.399 9 ↓
Mid Mid (pH 6-8) 2.26 6.14 -44.67 3 6 1 89 312.415 9 ↓

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) 2.26 5.08 -24.34 2 6 0 84 311.407 9 ↓
Hi High (pH 8-9.5) 2.72 3.57 -48.54 1 6 -1 87 310.399 9 ↓
Mid Mid (pH 6-8) 2.26 6.1 -45.71 3 6 1 89 312.415 9 ↓

Analogs

Draw Identity 99% 90% 80% 70%

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) 1.51 3.07 -25 3 6 0 98 283.353 7 ↓
Mid Mid (pH 6-8) 1.51 3.91 -52.57 4 6 1 100 284.361 7 ↓
Mid Mid (pH 6-8) 1.97 1.58 -46.26 2 6 -1 101 282.345 7 ↓

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) 1.51 2.73 -24.02 3 6 0 98 283.353 7 ↓
Mid Mid (pH 6-8) 1.51 3.57 -52.62 4 6 1 100 284.361 7 ↓
Mid Mid (pH 6-8) 1.97 1.24 -48.37 2 6 -1 101 282.345 7 ↓

Parameters Provided:

ring.id = 306484
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 = 306484 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=306484&filter.purchasability=annotated

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