UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 6-(2-furylmethyl)-2-methyl-3-(4-propylpiperazine-1-carbonyl)-1,6-naphthyridin-5-one 6-(2-furylmethyl)-2-methyl-3-(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) 1.52 9.69 -47.01 1 7 1 73 395.483 5 ↓
Mid Mid (pH 6-8) 1.52 7.43 -12.48 0 7 0 72 394.475 5 ↓

Analogs

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Popular Name: 6-(2-furylmethyl)-2-methyl-3-(4-methylpiperazine-1-carbonyl)-1,6-naphthyridin-5-one 6-(2-furylmethyl)-2-methyl-3-(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) 0.64 5.82 -13.01 0 7 0 72 366.421 3 ↓
Mid Mid (pH 6-8) 0.64 8.21 -47.94 1 7 1 73 367.429 3 ↓

Analogs

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Popular Name: 3-(4-ethylpiperazine-1-carbonyl)-6-(2-furylmethyl)-2-methyl-1,6-naphthyridin-5-one 3-(4-ethylpiperazine-1-carbonyl)…

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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) 1.01 8.94 -46.24 1 7 1 73 381.456 4 ↓
Mid Mid (pH 6-8) 1.01 6.68 -12.64 0 7 0 72 380.448 4 ↓

Parameters Provided:

ring.id = 91254
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 = 91254 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=91254&filter.purchasability=annotated

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