UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

591033
591033

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Popular Name: 2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl-methyl-BLAHdione 2-[4-(4-fluorophenyl)piperazin-1…

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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) 2.25 8.32 -43.33 2 7 1 66 444.556 4 ↓
Mid Mid (pH 6-8) 2.25 6.1 -10.92 1 7 0 65 443.548 4 ↓
Lo Low (pH 4.5-6) 2.25 10.74 -95.11 3 7 2 67 445.564 4 ↓

Analogs

34016591
34016591
591033
591033

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Popular Name: 2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl-methyl-BLAHdione 2-[4-(2-methoxyphenyl)piperazin-…

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) 2.10 8.06 -36.5 2 8 1 75 456.592 5 ↓
Mid Mid (pH 6-8) 2.10 5.85 -11.58 1 8 0 74 455.584 5 ↓
Lo Low (pH 4.5-6) 2.10 10.48 -87.92 3 8 2 76 457.6 5 ↓

Parameters Provided:

ring.id = 543701
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 = 543701 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=543701&filter.purchasability=annotated

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