UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 8-[[benzyl(isopropyl)amino]methyl]-3-butyl-7-ethyl-purine-2,6-dione 8-[[benzyl(isopropyl)amino]methy…

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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) 2.84 11.75 -47.04 2 7 1 77 398.531 9 ↓
Hi High (pH 8-9.5) 2.84 9.67 -9.86 1 7 0 76 397.523 9 ↓

Analogs

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Popular Name: 8-[[benzyl(isopropyl)amino]methyl]-3-butyl-7-methyl-purine-2,6-dione 8-[[benzyl(isopropyl)amino]methy…

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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) 2.47 10.78 -51.44 2 7 1 77 384.504 8 ↓
Hi High (pH 8-9.5) 2.47 8.41 -9.8 1 7 0 76 383.496 8 ↓

Analogs

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Popular Name: 3-butyl-8-[[[(1S)-1-(4-fluorophenyl)ethyl]-methyl-amino]methyl]-7-methyl-purine-2,6-dione 3-butyl-8-[[[(1S)-1-(4-fluorophe…

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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) 2.52 10.48 -57.54 2 7 1 77 388.467 7 ↓
Mid Mid (pH 6-8) 2.52 8.5 -10.97 1 7 0 76 387.459 7 ↓

Analogs

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Popular Name: 3-butyl-8-[[[(1R)-1-(4-fluorophenyl)ethyl]-methyl-amino]methyl]-7-methyl-purine-2,6-dione 3-butyl-8-[[[(1R)-1-(4-fluorophe…

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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) 2.52 10.48 -53.47 2 7 1 77 388.467 7 ↓
Mid Mid (pH 6-8) 2.52 8.41 -9.02 1 7 0 76 387.459 7 ↓

Analogs

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Popular Name: 8-[[ethyl(m-tolylmethyl)amino]methyl]-3,7-dimethyl-purine-2,6-dione 8-[[ethyl(m-tolylmethyl)amino]me…

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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) 1.16 8.73 -48.71 2 7 1 77 342.423 5 ↓
Hi High (pH 8-9.5) 1.16 6.14 -10.4 1 7 0 76 341.415 5 ↓

Parameters Provided:

ring.id = 30003
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 = 30003 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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