UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-N-[2-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]ethyl]-1-cyclopropyl-ethana (1S)-N-[2-[(4aS,8aS)-2,3,4a,5,6,…

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) 2.56 5.02 -39.45 2 3 1 29 253.41 5 ↓
Lo Low (pH 4.5-6) 2.56 7.22 -117.45 3 3 2 30 254.418 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-N-[2-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]ethyl]-1-cyclopropyl-ethana (1R)-N-[2-[(4aS,8aS)-2,3,4a,5,6,…

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) 2.56 5.12 -39.11 2 3 1 29 253.41 5 ↓
Lo Low (pH 4.5-6) 2.56 7.33 -116.89 3 3 2 30 254.418 5 ↓

Parameters Provided:

ring.id = 61820
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 = 61820 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=61820&filter.purchasability=annotated

Embed Link to Results