UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)acetyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-3-ca 7-[(2S)-2-(1,3-benzodioxol-5-yl)…

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) -0.36 1.51 -14.83 2 9 0 103 371.397 4 ↓
Mid Mid (pH 6-8) -0.36 1.97 -46.35 3 9 1 104 372.405 4 ↓
Lo Low (pH 4.5-6) -0.36 4.13 -107.82 4 9 2 105 373.413 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)acetyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-3-ca 7-[(2R)-2-(1,3-benzodioxol-5-yl)…

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) -0.36 1.53 -15.44 2 9 0 103 371.397 4 ↓
Mid Mid (pH 6-8) -0.36 1.99 -46.64 3 9 1 104 372.405 4 ↓
Lo Low (pH 4.5-6) -0.36 4.19 -108.28 4 9 2 105 373.413 4 ↓

Parameters Provided:

ring.id = 578912
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 = 578912 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=578912&filter.purchasability=annotated

Embed Link to Results