UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

44686224
44686224
44686226
44686226
44686227
44686227
44686229
44686229

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Popular Name: (1S)-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-1-(3-methylbenzofuran-2-yl)ethanamine (1S)-N-[[(2R)-1-ethylpyrrolidin-…

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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) 3.79 8.36 -36.3 2 3 1 33 287.427 5 ↓
Mid Mid (pH 6-8) 3.79 10.16 -113.93 3 3 2 34 288.435 5 ↓
Mid Mid (pH 6-8) 3.79 9.08 -31.56 2 3 1 30 287.427 5 ↓

Analogs

44686224
44686224
44686226
44686226
44686227
44686227
44686229
44686229

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-1-(3-methylbenzofuran-2-yl)ethanamine (1S)-N-[[(2S)-1-ethylpyrrolidin-…

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) 3.79 7.18 -40.46 2 3 1 33 287.427 5 ↓
Mid Mid (pH 6-8) 3.79 9.52 -113.2 3 3 2 34 288.435 5 ↓
Mid Mid (pH 6-8) 3.79 8.4 -37.18 2 3 1 30 287.427 5 ↓

Parameters Provided:

ring.id = 300963
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 = 300963 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=300963&filter.purchasability=annotated

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