UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-allyl-4-[[(3R)-3-(morpholinomethyl)-1-piperidyl]methyl]tetrazole-5-thione 1-allyl-4-[[(3R)-3-(morpholinome…

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) 0.68 6.93 -40.96 1 7 1 53 339.489 6 ↓
Mid Mid (pH 6-8) 0.68 6.7 -44.12 1 7 1 53 339.489 6 ↓
Mid Mid (pH 6-8) 0.68 4.71 -7.56 0 7 0 51 338.481 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-allyl-4-[[(3S)-3-(morpholinomethyl)-1-piperidyl]methyl]tetrazole-5-thione 1-allyl-4-[[(3S)-3-(morpholinome…

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) 0.68 7.07 -41.27 1 7 1 53 339.489 6 ↓
Mid Mid (pH 6-8) 0.68 6.77 -41.88 1 7 1 53 339.489 6 ↓
Mid Mid (pH 6-8) 0.68 4.73 -7.75 0 7 0 51 338.481 6 ↓

Parameters Provided:

ring.id = 461037
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 = 461037 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=461037&filter.purchasability=annotated

Embed Link to Results