UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-[2-(3,4-dimethoxyphenyl)ethyl-methyl-amino]-N-(2-ethyl-3-methyl-4-quinolyl)acetamide 2-[2-(3,4-dimethoxyphenyl)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) 4.40 9.84 -46.71 2 6 1 68 422.549 8 ↓
Hi High (pH 8-9.5) 4.40 7.58 -19.95 1 6 0 67 421.541 8 ↓
Lo Low (pH 4.5-6) 4.40 10.77 -102.01 3 6 2 70 423.557 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[2-(3,4-dimethoxyphenyl)ethyl-methyl-amino]-N-(2-methyl-4-quinolyl)acetamide 2-[2-(3,4-dimethoxyphenyl)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) 3.45 8.98 -44.65 2 6 1 68 394.495 7 ↓
Hi High (pH 8-9.5) 3.45 6.72 -19.87 1 6 0 67 393.487 7 ↓
Lo Low (pH 4.5-6) 3.45 9.98 -101.81 3 6 2 70 395.503 7 ↓

Parameters Provided:

ring.id = 415161
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 = 415161 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=415161&filter.purchasability=annotated

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