UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: [2-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]methanamine [2-[(3S)-3-pyrrolidin-1-ylpyrrol…

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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) 1.70 8.42 -184.55 5 4 3 49 289.447 3 ↓
Hi High (pH 8-9.5) 1.70 5.59 -46.31 3 4 1 47 287.431 3 ↓
Hi High (pH 8-9.5) 1.70 6 -96.67 4 4 2 48 288.439 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]methanamine [2-[(3R)-3-pyrrolidin-1-ylpyrrol…

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) 1.70 8.44 -185.77 5 4 3 49 289.447 3 ↓
Hi High (pH 8-9.5) 1.70 6.05 -96.65 4 4 2 48 288.439 3 ↓
Hi High (pH 8-9.5) 1.70 5.64 -46.59 3 4 1 47 287.431 3 ↓

Parameters Provided:

ring.id = 325066
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 = 325066 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=325066&filter.purchasability=annotated

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