UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 3-[2-methyl-2-[(3R)-3-methyl-1-piperidyl]propyl]-1H-quinazoline-2,4-dione 3-[2-methyl-2-[(3R)-3-methyl-1-p…

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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) 2.68 8.15 -30.57 2 5 1 59 316.425 3 ↓
Hi High (pH 8-9.5) 3.14 6.37 -35.3 1 5 0 62 315.417 3 ↓

Analogs

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Popular Name: 3-[2-methyl-2-[(3S)-3-methyl-1-piperidyl]propyl]-1H-quinazoline-2,4-dione 3-[2-methyl-2-[(3S)-3-methyl-1-p…

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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) 2.68 8.08 -30.63 2 5 1 59 316.425 3 ↓
Hi High (pH 8-9.5) 3.14 6.32 -35.16 1 5 0 62 315.417 3 ↓

Analogs

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Popular Name: 3-[(1R)-2-[(3S,5R)-3,5-dimethyl-1-piperidyl]-1-methyl-ethyl]-1H-quinazoline-2,4-dione 3-[(1R)-2-[(3S,5R)-3,5-dimethyl-…

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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) 2.71 9.42 -29.56 2 5 1 59 316.425 3 ↓
Hi High (pH 8-9.5) 3.17 7.76 -28.14 1 5 0 62 315.417 3 ↓

Analogs

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Popular Name: 3-[(1R)-2-[(3S,5S)-3,5-dimethyl-1-piperidyl]-1-methyl-ethyl]-1H-quinazoline-2,4-dione 3-[(1R)-2-[(3S,5S)-3,5-dimethyl-…

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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) 2.71 9.43 -29.35 2 5 1 59 316.425 3 ↓
Hi High (pH 8-9.5) 3.17 7.76 -28.92 1 5 0 62 315.417 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(1R)-2-[(3R,5R)-3,5-dimethyl-1-piperidyl]-1-methyl-ethyl]-1H-quinazoline-2,4-dione 3-[(1R)-2-[(3R,5R)-3,5-dimethyl-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.71 9.43 -29.54 2 5 1 59 316.425 3 ↓
Hi High (pH 8-9.5) 3.17 7.76 -29.23 1 5 0 62 315.417 3 ↓

Parameters Provided:

ring.id = 315604
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 = 315604 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=315604&filter.purchasability=annotated

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