UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazole-4-carboxylic 2-(2,3-dihydro-1,4-benzodioxin-6…

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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) 1.36 4.68 -61.01 1 6 -1 87 245.214 2 ↓
Mid Mid (pH 6-8) 1.36 5.09 -35.35 2 6 0 89 246.222 2 ↓

Analogs

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Popular Name: 2-(8-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazole-4-carboxylic 2-(8-chloro-2,3-dihydro-1,4-benz…

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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) 2.17 5.22 -57.16 1 6 -1 87 279.659 2 ↓
Mid Mid (pH 6-8) 2.17 5.63 -36.76 2 6 0 89 280.667 2 ↓

Analogs

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Popular Name: 2-(8-bromo-2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazole-4-carboxylic 2-(8-bromo-2,3-dihydro-1,4-benzo…

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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) 2.30 5.34 -57.14 1 6 -1 87 324.11 2 ↓
Mid Mid (pH 6-8) 2.30 5.75 -36.69 2 6 0 89 325.118 2 ↓

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Popular Name: methyl methyl

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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) 1.62 4.74 -14.04 1 6 0 73 260.249 3 ↓
Lo Low (pH 4.5-6) 1.62 5.15 -34.91 2 6 1 75 261.257 3 ↓

Analogs

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Popular Name: methyl methyl

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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) 2.42 5.28 -12.44 1 6 0 73 294.694 3 ↓
Lo Low (pH 4.5-6) 2.42 5.69 -36.74 2 6 1 75 295.702 3 ↓

Analogs

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Popular Name: methyl methyl

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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) 2.56 5.4 -12.27 1 6 0 73 339.145 3 ↓
Lo Low (pH 4.5-6) 2.56 5.81 -36.58 2 6 1 75 340.153 3 ↓

Parameters Provided:

ring.id = 17922
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 = 17922 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=17922&filter.purchasability=annotated

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