UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[[(1R)-indan-1-yl]-prop-2-ynyl-amino]methyl]-3H-benzofuro[3,2-d]pyrimidin-4-one 2-[[[(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) 3.32 9.19 -16.21 1 5 0 62 369.424 4 ↓
Hi High (pH 8-9.5) 3.78 6.48 -59.57 0 5 -1 65 368.416 4 ↓
Hi High (pH 8-9.5) 3.78 8.85 -55.19 1 5 0 66 369.424 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[[(1S)-indan-1-yl]-prop-2-ynyl-amino]methyl]-3H-benzofuro[3,2-d]pyrimidin-4-one 2-[[[(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) 3.32 9.17 -14.64 1 5 0 62 369.424 4 ↓
Hi High (pH 8-9.5) 3.78 6.52 -57.82 0 5 -1 65 368.416 4 ↓
Hi High (pH 8-9.5) 3.78 8.35 -54.44 1 5 0 66 369.424 4 ↓

Parameters Provided:

ring.id = 27760
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 = 27760 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=27760&filter.purchasability=annotated

Embed Link to Results