UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-2-(1-butyl-4,5-dimethyl-imidazol-2-yl)sulfanyl-N-(9H-purin-6-yl)propanamide (2S)-2-(1-butyl-4,5-dimethyl-imi…

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) 2.78 10.73 -25.95 2 8 0 101 373.486 7 ↓
Hi High (pH 8-9.5) 2.78 10.18 -42.37 1 8 -1 100 372.478 7 ↓
Lo Low (pH 4.5-6) 2.78 10.98 -40.96 3 8 1 103 374.494 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(1-butyl-4,5-dimethyl-imidazol-2-yl)sulfanyl-N-(9H-purin-6-yl)propanamide (2R)-2-(1-butyl-4,5-dimethyl-imi…

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) 2.78 10.72 -25.84 2 8 0 101 373.486 7 ↓
Hi High (pH 8-9.5) 2.78 10.18 -42.47 1 8 -1 100 372.478 7 ↓
Lo Low (pH 4.5-6) 2.78 10.99 -40.94 3 8 1 103 374.494 7 ↓

Parameters Provided:

ring.id = 146102
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 = 146102 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=146102&filter.purchasability=annotated

Embed Link to Results