UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 4(1H)-quinazolinone, 2-butyl-2,3-dihydro-2-methyl-3-(phenylmethyl)- 4(1H)-quinazolinone, 2-butyl-2,3…

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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) 3.78 9.92 -11.55 1 3 0 32 308.425 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4(1H)-quinazolinone, 2-butyl-2,3-dihydro-2-methyl-3-(phenylmethyl)- 4(1H)-quinazolinone, 2-butyl-2,3…

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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) 3.78 9.89 -11.58 1 3 0 32 308.425 5 ↓

Analogs

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Popular Name: 4(1H)-quinazolinone, 2-(1,1-dimethylethyl)-2,3-dihydro-2-methyl-3-(phenylmethyl)- 4(1H)-quinazolinone, 2-(1,1-dime…

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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) 3.54 8.8 -11.49 1 3 0 32 308.425 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4(1H)-quinazolinone, 2-(1,1-dimethylethyl)-2,3-dihydro-2-methyl-3-(phenylmethyl)- 4(1H)-quinazolinone, 2-(1,1-dime…

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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) 3.54 8.86 -11.47 1 3 0 32 308.425 3 ↓

Analogs

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Popular Name: 4(1H)-quinazolinone, 2,2-diethyl-2,3-dihydro-3-(phenylmethyl)- 4(1H)-quinazolinone, 2,2-diethyl…

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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) 3.78 9.23 -11.17 1 3 0 32 294.398 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4(1H)-quinazolinone, 2,3-dihydro-2-(1-methylethyl)-3-(phenylmethyl)- 4(1H)-quinazolinone, 2,3-dihydro…

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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) 3.07 9.11 -11.04 1 3 0 32 280.371 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4(1H)-quinazolinone, 2,3-dihydro-2-(1-methylethyl)-3-(phenylmethyl)- 4(1H)-quinazolinone, 2,3-dihydro…

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) 3.07 9.13 -10.98 1 3 0 32 280.371 3 ↓

Parameters Provided:

ring.id = 474478
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 = 474478 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=474478&filter.purchasability=annotated

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