UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

12855618
12855618
12855624
12855624
12855629
12855629
45715174
45715174
45715175
45715175

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Popular Name: (3aS)-3a-methyl-4-[2-oxo-2-(1-piperidyl)ethyl]-2,3-dihydropyrrolo[1,5-a]quinazoline-1,5-dione (3aS)-3a-methyl-4-[2-oxo-2-(1-pi…

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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) 0.20 8.07 -20.13 0 6 0 61 341.411 2 ↓

Analogs

12855624
12855624
12855629
12855629
45715174
45715174
45715175
45715175
12849747
12849747

Draw Identity 99% 90% 80% 70%

Popular Name: (3aR)-3a-methyl-4-[2-oxo-2-(1-piperidyl)ethyl]-2,3-dihydropyrrolo[1,5-a]quinazoline-1,5-dione (3aR)-3a-methyl-4-[2-oxo-2-(1-pi…

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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) 0.20 8 -21.95 0 6 0 61 341.411 2 ↓

Analogs

12855629
12855629
31873428
31873428
31873429
31873429
12855614
12855614
12855618
12855618

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Popular Name: (3aS)-3a-methyl-4-[2-(4-methyl-1-piperidyl)-2-oxo-ethyl]-2,3-dihydropyrrolo[1,5-a]quinazoline-1,5-di (3aS)-3a-methyl-4-[2-(4-methyl-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) 0.44 8.65 -20.81 0 6 0 61 355.438 2 ↓

Analogs

31873428
31873428
31873429
31873429
12855624
12855624
12855614
12855614

Draw Identity 99% 90% 80% 70%

Popular Name: (3aR)-3a-methyl-4-[2-(4-methyl-1-piperidyl)-2-oxo-ethyl]-2,3-dihydropyrrolo[1,5-a]quinazoline-1,5-di (3aR)-3a-methyl-4-[2-(4-methyl-1…

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) 0.44 8.58 -21.03 0 6 0 61 355.438 2 ↓

Parameters Provided:

ring.id = 108284
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 = 108284 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=108284&filter.purchasability=annotated

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