UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

3979889
3979889
3979884
3979884

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Popular Name: (8aR)-7-[5-(4-fluorophenyl)-4-(4-pyridyl)-1H-pyrrol-3-yl]-1,2,3,5,8,8a-hexahydroindolizine (8aR)-7-[5-(4-fluorophenyl)-4-(4…

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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) 3.83 12.65 -37.96 2 3 1 33 360.456 3 ↓
Hi High (pH 8-9.5) 3.83 10.35 -6.52 1 3 0 32 359.448 3 ↓
Lo Low (pH 4.5-6) 3.83 13.13 -87.52 3 3 2 34 361.464 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (8aS)-7-[5-(4-fluorophenyl)-4-(4-pyridyl)-1H-pyrrol-3-yl]-1,2,3,5,8,8a-hexahydroindolizine (8aS)-7-[5-(4-fluorophenyl)-4-(4…

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) 3.83 12.61 -37.05 2 3 1 33 360.456 3 ↓
Hi High (pH 8-9.5) 3.83 10.24 -7.15 1 3 0 32 359.448 3 ↓
Lo Low (pH 4.5-6) 3.83 13.08 -89.17 3 3 2 34 361.464 3 ↓

Parameters Provided:

ring.id = 189027
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 = 189027 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=189027&filter.purchasability=annotated

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