UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(1-methylimidazol-2-yl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]ethanamine (1S)-1-(1-methylimidazol-2-yl)-N…

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) -0.76 5.52 -36.43 2 6 1 62 221.288 4 ↓
Hi High (pH 8-9.5) -0.76 4.75 -15.82 1 6 0 61 220.28 4 ↓
Lo Low (pH 4.5-6) -0.76 6.05 -47.59 2 6 1 65 221.288 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(1-methylimidazol-2-yl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]ethanamine (1R)-1-(1-methylimidazol-2-yl)-N…

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) -0.76 5.45 -37.31 2 6 1 62 221.288 4 ↓
Hi High (pH 8-9.5) -0.76 4.87 -16.26 1 6 0 61 220.28 4 ↓
Lo Low (pH 4.5-6) -0.76 6.05 -49.89 2 6 1 65 221.288 4 ↓

Parameters Provided:

ring.id = 518847
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 = 518847 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=518847&filter.purchasability=annotated

Embed Link to Results