UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(4-allylpiperazine-1-carbonyl)-6-butyl-4H-isothiazolo[4,3-d]pyrimidine-5,7-dione 3-(4-allylpiperazine-1-carbonyl)…

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) 2.98 2.08 -47.62 0 8 -1 94 376.462 6 ↓
Lo Low (pH 4.5-6) 2.98 4.34 -68.81 1 8 0 96 377.47 6 ↓
Lo Low (pH 4.5-6) 2.52 6.21 -53.08 2 8 1 93 378.478 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-isobutyl-3-(4-isopropylpiperazine-1-carbonyl)-4H-isothiazolo[4,3-d]pyrimidine-5,7-dione 6-isobutyl-3-(4-isopropylpiperaz…

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) 2.69 1.72 -46.89 0 8 -1 94 378.478 4 ↓
Mid Mid (pH 6-8) 2.69 4.04 -66.84 1 8 0 96 379.486 4 ↓
Lo Low (pH 4.5-6) 2.23 5.92 -50.29 2 8 1 93 380.494 4 ↓

Parameters Provided:

ring.id = 564471
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 = 564471 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=564471&filter.purchasability=annotated

Embed Link to Results