UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 7-ethyl-3-methyl-8-pyrrolidin-1-yl-purine-2,6-dione 7-ethyl-3-methyl-8-pyrrolidin-1-…

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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) 0.25 -3.34 -7.63 1 7 0 76 263.301 2 ↓
Mid Mid (pH 6-8) 0.25 -3.09 -33.34 2 7 1 77 264.309 2 ↓

Analogs

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Popular Name: 3-methyl-7-propyl-8-pyrrolidin-1-yl-purine-2,6-dione 3-methyl-7-propyl-8-pyrrolidin-1…

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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) 0.75 -3.24 -7.45 1 7 0 76 277.328 3 ↓
Mid Mid (pH 6-8) 0.75 -2.99 -33.42 2 7 1 77 278.336 3 ↓

Analogs

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Popular Name: 7-isopropyl-1,3-dimethyl-8-pyrrolidino-xanthine 7-isopropyl-1,3-dimethyl-8-pyrro…

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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) 1.63 -0.97 -7.75 0 7 0 65 291.355 2 ↓

Analogs

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Popular Name: 7-(2-hydroxyethyl)-3-methyl-8-pyrrolidino-xanthine 7-(2-hydroxyethyl)-3-methyl-8-py…

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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) -0.76 3.16 -10.54 2 8 0 96 279.3 3 ↓
Lo Low (pH 4.5-6) -0.76 3.39 -42.24 3 8 1 97 280.308 3 ↓

Analogs

544343
544343
12378389
12378389
13127246
13127246

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Popular Name: 7-(3-chlorobut-2-enyl)-1,3-dimethyl-8-pyrrolidin-1-yl-purine-2,6-dione 7-(3-chlorobut-2-enyl)-1,3-dimet…

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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) 2.12 10.51 -10.05 0 7 0 65 337.811 3 ↓
Lo Low (pH 4.5-6) 2.12 10.69 -42.99 1 7 1 66 338.819 3 ↓

Parameters Provided:

ring.id = 97381
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 = 97381 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=97381&filter.purchasability=annotated

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