UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

13011913
13011913

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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) 2.95 8.78 -49.75 3 8 -1 119 495.606 6 ↓
Mid Mid (pH 6-8) 3.15 9.32 -19.03 4 8 0 112 496.614 6 ↓
Mid Mid (pH 6-8) 3.19 8.79 -55.64 3 8 -1 113 495.606 6 ↓

Analogs

13011912
13011912

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) 2.95 8.59 -49.68 3 8 -1 119 495.606 6 ↓
Mid Mid (pH 6-8) 3.15 9.18 -19.73 4 8 0 112 496.614 6 ↓

Parameters Provided:

ring.id = 112000
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 = 112000 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=112000&filter.purchasability=annotated

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