UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

42912641
42912641
42912644
42912644
42912650
42912650

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[2-[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]ethyl]morpholine 4-[2-[(2S)-2-(4-fluorophenyl)pyr…

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) 2.37 5.01 -3.94 0 3 0 16 278.371 4 ↓
Mid Mid (pH 6-8) 2.37 6.8 -40.04 1 3 1 17 279.379 4 ↓
Lo Low (pH 4.5-6) 2.37 7.28 -39.12 1 3 1 17 279.379 4 ↓

Analogs

42912641
42912641
42912644
42912644
42912650
42912650

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[2-[(2R)-2-(4-fluorophenyl)pyrrolidin-1-yl]ethyl]morpholine 4-[2-[(2R)-2-(4-fluorophenyl)pyr…

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) 2.37 5.03 -3.87 0 3 0 16 278.371 4 ↓
Mid Mid (pH 6-8) 2.37 6.78 -39.68 1 3 1 17 279.379 4 ↓
Lo Low (pH 4.5-6) 2.37 7.28 -38.01 1 3 1 17 279.379 4 ↓

Parameters Provided:

ring.id = 432794
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 = 432794 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=432794&filter.purchasability=annotated

Embed Link to Results