UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

4171716
4171716

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Popular Name: 3-[2-(3,4-dimethoxyphenyl)ethylamino]-5-(3-methoxyphenyl)-cyclohex-2-en-1-one 3-[2-(3,4-dimethoxyphenyl)ethyla…

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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) 4.39 7.24 -49.24 0 5 -1 63 380.464 7 ↓
Mid Mid (pH 6-8) 3.64 -0.43 -52.4 1 5 1 58 382.48 7 ↓
Mid Mid (pH 6-8) 3.85 9.15 -19.15 1 5 0 57 381.472 8 ↓

Analogs

4171715
4171715

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-(3,4-dimethoxyphenyl)ethylamino]-5-(3-methoxyphenyl)-cyclohex-2-en-1-one 3-[2-(3,4-dimethoxyphenyl)ethyla…

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) 4.39 7.23 -48.24 0 5 -1 63 380.464 7 ↓
Mid Mid (pH 6-8) 3.64 -0.43 -52.28 1 5 1 58 382.48 7 ↓
Mid Mid (pH 6-8) 3.85 9.15 -19.16 1 5 0 57 381.472 8 ↓

Parameters Provided:

ring.id = 247398
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 = 247398 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=247398&filter.purchasability=annotated

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