UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-cyclopropyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-yl)but-2-enamide (E)-3-cyclopropyl-N-([1,2,4]tria…

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) 2.20 9.93 -20.73 1 5 0 59 242.282 3 ↓
Hi High (pH 8-9.5) 2.39 8.24 -57.63 0 5 -1 66 241.274 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (Z)-3-cyclopropyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-yl)but-2-enamide (Z)-3-cyclopropyl-N-([1,2,4]tria…

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) 2.20 9.86 -22.02 1 5 0 59 242.282 3 ↓
Hi High (pH 8-9.5) 2.39 9.02 -61.72 0 5 -1 66 241.274 3 ↓

Parameters Provided:

ring.id = 540654
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 = 540654 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=540654&filter.purchasability=annotated

Embed Link to Results