UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

14257295
14257295
8450673
8450673
8450672
8450672

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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) 4.43 11.02 -15.69 0 7 0 83 435.505 6 ↓
Lo Low (pH 4.5-6) 4.43 11.31 -41.87 1 7 1 84 436.513 6 ↓

Analogs

8450673
8450673
8450672
8450672

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) 4.43 10.94 -15.52 0 7 0 83 435.505 6 ↓
Lo Low (pH 4.5-6) 4.43 11.22 -41.95 1 7 1 84 436.513 6 ↓

Analogs

14257297
14257297
8407214
8407214
9355100
9355100

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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) 4.41 10.94 -15.14 0 7 0 83 435.505 6 ↓
Lo Low (pH 4.5-6) 4.41 11.23 -42.17 1 7 1 84 436.513 6 ↓

Analogs

8407214
8407214
9355100
9355100

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) 4.41 11.22 -18.66 0 7 0 83 435.505 6 ↓
Lo Low (pH 4.5-6) 4.41 11.51 -44.15 1 7 1 84 436.513 6 ↓

Parameters Provided:

ring.id = 242613
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 = 242613 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=242613&filter.purchasability=annotated

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