UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

12219298
12219298

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-N-[[6-(4-fluorophenyl)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]-2,2-dimethyl-tetrahydropyran-4- (4S)-N-[[6-(4-fluorophenyl)-[1,3…

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) 4.53 -1.29 -54.21 2 5 1 57 409.481 4 ↓
Lo Low (pH 4.5-6) 4.53 -1.21 -117.37 3 5 2 58 410.489 4 ↓

Analogs

12219297
12219297

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-N-[[6-(4-fluorophenyl)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]-2,2-dimethyl-tetrahydropyran-4- (4R)-N-[[6-(4-fluorophenyl)-[1,3…

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) 4.53 -1.28 -53 2 5 1 57 409.481 4 ↓
Lo Low (pH 4.5-6) 4.53 -1.2 -116.31 3 5 2 58 410.489 4 ↓

Parameters Provided:

ring.id = 93360
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 = 93360 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=93360&filter.purchasability=annotated

Embed Link to Results