UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(2-cyclopropyl-2-oxo-ethyl)-1,2,4-triazole-3-carbonitrile 1-(2-cyclopropyl-2-oxo-ethyl)-1,…

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) -0.64 5.7 -18.47 0 5 0 72 176.179 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-cyclopropyl-2-(1H-1,2,4-triazol-1-yl)ethan-1-one 1-cyclopropyl-2-(1H-1,2,4-triazo…

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) -0.50 6.28 -15.18 0 4 0 48 151.169 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-cyclopropyl-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone 1-cyclopropyl-2-(3,5-dimethyl-1,…

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) -0.33 5.91 -14.87 0 4 0 48 179.223 3 ↓
Lo Low (pH 4.5-6) -0.33 6.34 -34.87 1 4 1 49 180.231 3 ↓

Parameters Provided:

ring.id = 242945
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 = 242945 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=242945&filter.purchasability=annotated

Embed Link to Results