UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-(3-pyridyl)ethyl]-1,4-dioxaspiro[4.5]decan-8-amine N-[(1R)-1-(3-pyridyl)ethyl]-1,4-…

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) 1.63 5.47 -43.04 2 4 1 48 263.361 3 ↓
Hi High (pH 8-9.5) 1.63 4.36 -6.48 1 4 0 43 262.353 3 ↓
Lo Low (pH 4.5-6) 1.63 5.92 -107.9 3 4 2 49 264.369 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-(3-pyridyl)ethyl]-1,4-dioxaspiro[4.5]decan-8-amine N-[(1S)-1-(3-pyridyl)ethyl]-1,4-…

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) 1.63 5.48 -43.08 2 4 1 48 263.361 3 ↓
Hi High (pH 8-9.5) 1.63 4.33 -5.29 1 4 0 43 262.353 3 ↓
Lo Low (pH 4.5-6) 1.63 5.92 -107.9 3 4 2 49 264.369 3 ↓

Parameters Provided:

ring.id = 25159
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 = 25159 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=25159&filter.purchasability=annotated

Embed Link to Results