UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 1,2,4-Trifluoro-9-methyl-3-(4-methylpiperazin-1-yl)acridine 1,2,4-Trifluoro-9-methyl-3-(4-me…

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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) 4.39 0.86 -39.06 1 3 1 20 346.376 1 ↓
Lo Low (pH 4.5-6) 4.39 0.91 -72.73 2 3 2 21 347.384 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(4-methylpiperazin-1-yl)acridin-1-amine 3-(4-methylpiperazin-1-yl)acridi…

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) 2.85 7.68 -77.62 4 4 2 48 294.402 1 ↓
Hi High (pH 8-9.5) 2.85 4.94 -12.16 2 4 0 45 292.386 1 ↓
Mid Mid (pH 6-8) 2.85 5.32 -23.95 3 4 1 47 293.394 1 ↓

Parameters Provided:

ring.id = 246671
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 = 246671 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=246671&filter.purchasability=annotated

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