UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[[[(1R)-indan-1-yl]-prop-2-ynyl-amino]methyl]thiazolo[3,2-a]pyrimidin-5-one 7-[[[(1R)-indan-1-yl]-prop-2-yny…

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) 2.84 9.19 -32.78 1 4 1 39 336.44 4 ↓
Hi High (pH 8-9.5) 2.84 8.78 -12.62 0 4 0 38 335.432 4 ↓
Lo Low (pH 4.5-6) 2.84 10.97 -110.57 2 4 2 40 337.448 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-[[[(1S)-indan-1-yl]-prop-2-ynyl-amino]methyl]thiazolo[3,2-a]pyrimidin-5-one 7-[[[(1S)-indan-1-yl]-prop-2-yny…

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) 2.84 9.25 -34.57 1 4 1 39 336.44 4 ↓
Hi High (pH 8-9.5) 2.84 8.84 -11.7 0 4 0 38 335.432 4 ↓
Lo Low (pH 4.5-6) 2.84 10.96 -112.54 2 4 2 40 337.448 4 ↓

Parameters Provided:

ring.id = 27757
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 = 27757 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=27757&filter.purchasability=annotated

Embed Link to Results