UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-benzyl-8-nitro-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole 2-benzyl-8-nitro-1,2,3,4-tetrahy…

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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) 2.60 8.71 -12.35 0 6 0 67 308.341 3 ↓

Analogs

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Popular Name: N-(2-benzyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl)propanamide N-(2-benzyl-3,4-dihydro-1H-pyraz…

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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) 2.70 7.7 -13.8 1 5 0 50 334.423 4 ↓
Mid Mid (pH 6-8) 2.70 8.15 -32.84 2 5 1 51 335.431 4 ↓

Analogs

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Popular Name: N-(2-benzyl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-8-yl)butanamide N-(2-benzyl-3,4-dihydro-1H-pyraz…

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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) 3.26 8.47 -13.5 1 5 0 50 348.45 5 ↓
Mid Mid (pH 6-8) 3.26 8.91 -32.73 2 5 1 51 349.458 5 ↓

Parameters Provided:

ring.id = 423234
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 = 423234 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=423234&filter.purchasability=annotated

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