UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 3-(benzylamino)-4-(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione 3-(benzylamino)-4-(4-methylpiper…

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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) -1.93 0.52 -29.71 2 5 1 59 286.355 2 ↓
Hi High (pH 8-9.5) 1.66 2.25 -6.91 1 5 0 56 285.347 3 ↓
Hi High (pH 8-9.5) -1.93 1.29 -13.06 1 5 0 62 285.347 2 ↓

Analogs

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Popular Name: 3-[(3,4-dimethoxyphenyl)methylamino]-4-(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione 3-[(3,4-dimethoxyphenyl)methylam…

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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) -2.28 -0.29 -35.32 2 7 1 78 346.407 4 ↓
Hi High (pH 8-9.5) 1.31 1.45 -9.76 1 7 0 75 345.399 5 ↓
Hi High (pH 8-9.5) -2.28 0.48 -16.2 1 7 0 80 345.399 4 ↓

Parameters Provided:

ring.id = 584070
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 = 584070 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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