UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(4,5,6,7-tetrahydrobenzothiophen-2-yl)azepane (2S)-2-(4,5,6,7-tetrahydrobenzot…

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) 4.17 8.55 -34.26 2 1 1 17 236.404 1 ↓
Hi High (pH 8-9.5) 4.17 7.4 -2.03 1 1 0 12 235.396 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(4,5,6,7-tetrahydrobenzothiophen-2-yl)azepane (2R)-2-(4,5,6,7-tetrahydrobenzot…

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) 4.17 8.49 -33.85 2 1 1 17 236.404 1 ↓
Hi High (pH 8-9.5) 4.17 7.3 -2.08 1 1 0 12 235.396 1 ↓

Parameters Provided:

ring.id = 38821
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 = 38821 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=38821&filter.purchasability=annotated

Embed Link to Results