UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(1,3-dithian-2-yl)-N-[(2S)-3-ethyl-2-morpholino-pentyl]benzamide 4-(1,3-dithian-2-yl)-N-[(2S)-3-e…

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) 4.25 11.37 -10.54 1 4 0 42 422.66 8 ↓
Mid Mid (pH 6-8) 4.25 11.76 -43.99 2 4 1 43 423.668 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(1,3-dithian-2-yl)-N-[(2R)-3-ethyl-2-morpholino-pentyl]benzamide 4-(1,3-dithian-2-yl)-N-[(2R)-3-e…

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) 4.25 11.76 -8.69 1 4 0 42 422.66 8 ↓
Mid Mid (pH 6-8) 4.25 12.17 -40.91 2 4 1 43 423.668 8 ↓

Parameters Provided:

ring.id = 122751
filter.purchasability = annotated
page.format = targets
page.num = 1
VisitorId = b2825453-1345-403d-aee4-0ec16a11a7ce

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 = 122751 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=122751&filter.purchasability=annotated

Embed Link to Results