UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2R)-2-methyl-1-[2-[4-[(1S)-1-methyl-2-phenyl-ethyl]piperazin-1-yl]ethyl]-2,3-dihydroquinazolin-4-on (2R)-2-methyl-1-[2-[4-[(1S)-1-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) 3.45 9.66 -50.03 2 5 1 40 393.555 6 ↓
Hi High (pH 8-9.5) 3.45 7.78 -9.92 1 5 0 39 392.547 6 ↓
Mid Mid (pH 6-8) 3.45 10.05 -58.11 2 5 1 40 393.555 6 ↓

Analogs

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Popular Name: (2S)-2-methyl-1-[2-[4-[(1S)-1-methyl-2-phenyl-ethyl]piperazin-1-yl]ethyl]-2,3-dihydroquinazolin-4-on (2S)-2-methyl-1-[2-[4-[(1S)-1-me…

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) 3.45 9.81 -48.83 2 5 1 40 393.555 6 ↓
Hi High (pH 8-9.5) 3.45 7.6 -10.71 1 5 0 39 392.547 6 ↓
Mid Mid (pH 6-8) 3.45 9.85 -53.64 2 5 1 40 393.555 6 ↓

Parameters Provided:

ring.id = 197440
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 = 197440 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=197440&filter.purchasability=annotated

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