UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R,5S)-5-[3-methyl-5-(methylthio)imidazo[4,5-d]isothiazol-6-ium-4-yl]-2-methylol-tetrahydrofuran (2S,3R,5S)-5-[3-methyl-5-(methyl…

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) 0.66 -1.05 -30.1 3 6 1 82 302.401 3 ↓
Mid Mid (pH 6-8) 0.66 -1.52 -12.68 2 6 0 80 301.393 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,3R,5S)-5-(3-methylimidazo[4,5-d]isothiazol-6-ium-4-yl)-2-methylol-tetrahydrofuran-3-ol (2S,3R,5S)-5-(3-methylimidazo[4,…

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) -0.25 -1.44 -35.5 3 6 1 82 256.307 2 ↓
Hi High (pH 8-9.5) -0.25 -1.92 -12.37 2 6 0 80 255.299 2 ↓

Parameters Provided:

ring.id = 244995
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 = 244995 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=244995&filter.purchasability=annotated

Embed Link to Results