UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 8-(3,5-dimethylpyrazol-1-yl)-3,7-dimethyl-1-(3-phenylpropyl)purine-2,6-dione 8-(3,5-dimethylpyrazol-1-yl)-3,7…

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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) 3.30 3 -10.3 0 8 0 80 392.463 5 ↓
Mid Mid (pH 6-8) 3.30 3.19 -33.21 1 8 1 81 393.471 5 ↓

Analogs

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Popular Name: 8-(3,5-dimethylpyrazol-1-yl)-7-isopropyl-3-methyl-1-(3-phenylpropyl)purine-2,6-dione 8-(3,5-dimethylpyrazol-1-yl)-7-i…

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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) 4.03 3.53 -9.79 0 8 0 80 420.517 6 ↓
Mid Mid (pH 6-8) 4.03 3.7 -31.59 1 8 1 81 421.525 6 ↓

Analogs

12231406
12231406

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Popular Name: 8-(3,5-dimethylpyrazol-1-yl)-7-isobutyl-3-methyl-1-(3-phenylpropyl)purine-2,6-dione 8-(3,5-dimethylpyrazol-1-yl)-7-i…

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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) 4.42 3.49 -9.77 0 8 0 80 434.544 7 ↓
Mid Mid (pH 6-8) 4.42 3.65 -31.78 1 8 1 81 435.552 7 ↓

Analogs

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Popular Name: 8-(3,5-dimethylpyrazol-1-yl)-7-(2-methoxyethyl)-3-methyl-1-(3-phenylpropyl)purine-2,6-dione 8-(3,5-dimethylpyrazol-1-yl)-7-(…

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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) 3.28 2.5 -10.75 0 9 0 89 436.516 8 ↓
Mid Mid (pH 6-8) 3.28 2.66 -34.1 1 9 1 90 437.524 8 ↓

Analogs

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Popular Name: 3,7-dimethyl-1-(3-phenylpropyl)-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione 3,7-dimethyl-1-(3-phenylpropyl)-…

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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) 3.67 3.3 -10.38 0 8 0 80 406.49 5 ↓
Mid Mid (pH 6-8) 3.67 3.48 -32.69 1 8 1 81 407.498 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-isopropyl-3-methyl-1-(3-phenylpropyl)-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione 7-isopropyl-3-methyl-1-(3-phenyl…

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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) 4.41 3.76 -9.91 0 8 0 80 434.544 6 ↓
Mid Mid (pH 6-8) 4.41 3.95 -31.31 1 8 1 81 435.552 6 ↓

Analogs

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Popular Name: 8-(3,5-diethylpyrazol-1-yl)-3,7-dimethyl-1-(3-phenylpropyl)purine-2,6-dione 8-(3,5-diethylpyrazol-1-yl)-3,7-…

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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) 4.44 3.23 -9.86 0 8 0 80 420.517 7 ↓
Mid Mid (pH 6-8) 4.44 3.43 -31.3 1 8 1 81 421.525 7 ↓

Parameters Provided:

ring.id = 96975
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 = 96975 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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