UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

35895157
35895157
13540735
13540735
13540737
13540737
13540739
13540739

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Popular Name: (3R,4aS,8aR)-3-[2-(4-benzhydrylpiperazin-1-yl)-2-oxo-ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxali (3R,4aS,8aR)-3-[2-(4-benzhydrylp…

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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) 4.35 9.52 -36.96 3 6 1 69 447.603 5 ↓
Hi High (pH 8-9.5) 4.35 8.48 -8 2 6 0 65 446.595 5 ↓
Lo Low (pH 4.5-6) 4.35 11.34 -93.97 4 6 2 70 448.611 5 ↓

Analogs

35895155
35895155

Draw Identity 99% 90% 80% 70%

Popular Name: (3S,4aS,8aR)-3-[2-(4-benzhydrylpiperazin-1-yl)-2-oxo-ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxali (3S,4aS,8aR)-3-[2-(4-benzhydrylp…

Find On: PubMed — Wikipedia — Google

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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) 4.35 9.44 -41.45 3 6 1 69 447.603 5 ↓
Hi High (pH 8-9.5) 4.35 8.32 -10.22 2 6 0 65 446.595 5 ↓
Lo Low (pH 4.5-6) 4.35 11.01 -98.1 4 6 2 70 448.611 5 ↓

Parameters Provided:

ring.id = 42587
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 = 42587 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=42587&filter.purchasability=annotated

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