UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 3-[3-(dimethylamino)propylamino]-4-[2-(1H-indol-3-yl)ethylamino]cyclobut-3-ene-1,2-dione 3-[3-(dimethylamino)propylamino]…

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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) 0.48 5.32 -55.66 3 6 0 79 341.435 8 ↓
Mid Mid (pH 6-8) 0.48 5.25 -63.75 3 6 0 79 341.435 8 ↓

Analogs

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Popular Name: 3-[3-(dimethylamino)propylamino]-4-[2-(5-methoxy-1H-indol-3-yl)ethylamino]cyclobut-3-ene-1,2-dione 3-[3-(dimethylamino)propylamino]…

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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) 0.51 4.6 -59.91 3 7 0 88 371.461 9 ↓
Mid Mid (pH 6-8) 0.51 4.54 -68.28 3 7 0 88 371.461 9 ↓

Analogs

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Popular Name: 3-[2-(1H-indol-3-yl)ethylamino]-4-(3-methoxypropylamino)cyclobut-3-ene-1,2-dione 3-[2-(1H-indol-3-yl)ethylamino]-…

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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) 0.43 3.07 -10.91 2 6 0 84 327.384 8 ↓
Mid Mid (pH 6-8) 0.43 3.01 -11.71 2 6 0 84 327.384 8 ↓

Parameters Provided:

ring.id = 582337
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 = 582337 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=582337&filter.purchasability=annotated

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