UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(2R)-2-methyl-1,2-dihydropyridin-3-yl]pyridine 3-[(2R)-2-methyl-1,2-dihydropyri…

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) 1.09 4.65 -4.68 1 2 0 25 172.231 1 ↓
Lo Low (pH 4.5-6) 1.09 5.24 -31.34 2 2 1 26 173.239 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(2S)-2-methyl-1,2-dihydropyridin-3-yl]pyridine 3-[(2S)-2-methyl-1,2-dihydropyri…

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) 1.09 4.79 -4.75 1 2 0 25 172.231 1 ↓
Lo Low (pH 4.5-6) 1.09 5.11 -31.43 2 2 1 26 173.239 1 ↓

Parameters Provided:

ring.id = 198116
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 = 198116 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=198116&filter.purchasability=annotated

Embed Link to Results