UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 3-(4-methylpiperazin-1-yl)-4-[[(2R)-2-(4-methylpiperazin-1-yl)-2-phenyl-ethyl]amino]cyclobut-3-ene-1 3-(4-methylpiperazin-1-yl)-4-[[(…

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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) -1.82 2.27 -84.64 3 7 2 67 399.539 4 ↓
Hi High (pH 8-9.5) -1.82 0.66 -13.32 1 7 0 68 397.523 4 ↓
Hi High (pH 8-9.5) -2.46 1.79 -29.64 2 7 1 62 398.531 5 ↓

Analogs

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Popular Name: 3-(4-methylpiperazin-1-yl)-4-[[(2S)-2-(4-methylpiperazin-1-yl)-2-phenyl-ethyl]amino]cyclobut-3-ene-1 3-(4-methylpiperazin-1-yl)-4-[[(…

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) -1.82 2.84 -87.42 3 7 2 67 399.539 4 ↓
Hi High (pH 8-9.5) -1.82 1.25 -12.65 1 7 0 68 397.523 4 ↓
Hi High (pH 8-9.5) -2.46 2.3 -29.38 2 7 1 62 398.531 5 ↓

Parameters Provided:

ring.id = 585955
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 = 585955 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=585955&filter.purchasability=annotated

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