UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-cyclopropyl-2-(cyclopropylamino)-3-(9H-purin-6-ylsulfanyl)propanenitrile (2S)-2-cyclopropyl-2-(cyclopropy…

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) 1.41 6.44 -15.59 2 6 0 90 300.391 6 ↓
Mid Mid (pH 6-8) 1.41 6 -36.94 1 6 -1 89 299.383 6 ↓
Lo Low (pH 4.5-6) 1.41 7.44 -41.77 3 6 1 95 301.399 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-cyclopropyl-2-(cyclopropylamino)-3-(9H-purin-6-ylsulfanyl)propanenitrile (2R)-2-cyclopropyl-2-(cyclopropy…

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) 1.41 6.49 -13.77 2 6 0 90 300.391 6 ↓
Mid Mid (pH 6-8) 1.41 6.05 -40.27 1 6 -1 89 299.383 6 ↓
Lo Low (pH 4.5-6) 1.41 7.7 -45.49 3 6 1 95 301.399 6 ↓

Parameters Provided:

ring.id = 272512
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 = 272512 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=272512&filter.purchasability=annotated

Embed Link to Results