UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 4-methyl-N-[2-(4-methyl-1-piperidyl)ethyl]phthalazin-1-amine 4-methyl-N-[2-(4-methyl-1-piperi…

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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) 3.12 9.04 -42.92 2 4 1 42 285.415 4 ↓
Mid Mid (pH 6-8) 3.12 9.15 -92.77 3 4 2 43 286.423 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methyl-N-[2-(1-piperidyl)ethyl]phthalazin-1-amine 4-methyl-N-[2-(1-piperidyl)ethyl…

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) 2.88 8.42 -41.9 2 4 1 42 271.388 4 ↓
Hi High (pH 8-9.5) 2.88 6.21 -10.85 1 4 0 41 270.38 4 ↓
Mid Mid (pH 6-8) 2.88 8.53 -91.09 3 4 2 43 272.396 4 ↓

Parameters Provided:

ring.id = 509773
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 = 509773 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=509773&filter.purchasability=annotated

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