UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: [3-(4-methylpiperazin-1-yl)-3-oxo-propyl]sulfanylmethylBLAHone [3-(4-methylpiperazin-1-yl)-3-ox…

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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) 1.51 6.75 -15.74 1 6 0 69 392.55 5 ↓
Mid Mid (pH 6-8) 1.51 9.09 -52.83 2 6 1 70 393.558 5 ↓

Analogs

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Popular Name: [3-(4-isobutylpiperazin-1-yl)-3-oxo-propyl]sulfanylmethylBLAHone [3-(4-isobutylpiperazin-1-yl)-3-…

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) 2.64 11.18 -51.82 2 6 1 70 435.639 7 ↓
Mid Mid (pH 6-8) 2.64 9.27 -15.19 1 6 0 69 434.631 7 ↓

Parameters Provided:

ring.id = 285290
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 = 285290 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=285290&filter.purchasability=annotated

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