UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5S)-3-isopropyl-N-methyl-N-[(5-methyl-1H-benzimidazol-2-yl)methyl]-4,5-dihydroisoxazole-5-carboxami (5S)-3-isopropyl-N-methyl-N-[(5-…

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) 2.22 7.83 -15.99 1 6 0 71 314.389 4 ↓
Lo Low (pH 4.5-6) 2.22 8.69 -43.4 2 6 1 72 315.397 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (5R)-3-isopropyl-N-methyl-N-[(5-methyl-1H-benzimidazol-2-yl)methyl]-4,5-dihydroisoxazole-5-carboxami (5R)-3-isopropyl-N-methyl-N-[(5-…

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) 2.22 7.83 -17.37 1 6 0 71 314.389 4 ↓
Lo Low (pH 4.5-6) 2.22 8.7 -41.41 2 6 1 72 315.397 4 ↓

Parameters Provided:

ring.id = 590090
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 = 590090 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=590090&filter.purchasability=annotated

Embed Link to Results