UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 3-methyl-7-[(2R)-2-phenylpyrrolidine-1-carbonyl]-2-sulfanyl-quinazolin-4-one 3-methyl-7-[(2R)-2-phenylpyrroli…

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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) 2.42 9.01 -37.43 0 5 -1 61 364.45 2 ↓
Mid Mid (pH 6-8) 1.97 10.29 -14.64 1 5 0 58 365.458 2 ↓

Analogs

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Popular Name: 3-methyl-7-[(2S)-2-phenylpyrrolidine-1-carbonyl]-2-sulfanyl-quinazolin-4-one 3-methyl-7-[(2S)-2-phenylpyrroli…

Find On: PubMed — Wikipedia — Google

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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) 2.42 9.05 -42.79 0 5 -1 61 364.45 2 ↓
Mid Mid (pH 6-8) 1.97 10.32 -14.53 1 5 0 58 365.458 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-ethyl-7-[(2R)-2-phenylpyrrolidine-1-carbonyl]-2-sulfanyl-quinazolin-4-one 3-ethyl-7-[(2R)-2-phenylpyrrolid…

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) 2.80 10.05 -37.68 0 5 -1 61 378.477 3 ↓
Mid Mid (pH 6-8) 2.34 11.33 -14.23 1 5 0 58 379.485 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-ethyl-7-[(2S)-2-phenylpyrrolidine-1-carbonyl]-2-sulfanyl-quinazolin-4-one 3-ethyl-7-[(2S)-2-phenylpyrrolid…

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) 2.80 10.08 -43.07 0 5 -1 61 378.477 3 ↓
Mid Mid (pH 6-8) 2.34 11.37 -14.2 1 5 0 58 379.485 3 ↓

Parameters Provided:

ring.id = 11254
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 = 11254 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=11254&filter.purchasability=annotated

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