UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

20613611
20613611
2964669
2964669

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Popular Name: (4S)-4-(4-benzylpiperazine-1-carbonyl)-1-(3-chloro-4-fluoro-phenyl)pyrrolidin-2-one (4S)-4-(4-benzylpiperazine-1-car…

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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) 2.81 9.19 -12.62 0 5 0 44 415.896 4 ↓
Mid Mid (pH 6-8) 2.81 11.52 -57 1 5 1 45 416.904 4 ↓

Analogs

2964669
2964669

Draw Identity 99% 90% 80% 70%

Popular Name: (4R)-4-(4-benzylpiperazine-1-carbonyl)-1-(3-chloro-4-fluoro-phenyl)pyrrolidin-2-one (4R)-4-(4-benzylpiperazine-1-car…

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) 2.81 9.28 -14.74 0 5 0 44 415.896 4 ↓
Mid Mid (pH 6-8) 2.81 11.56 -55.8 1 5 1 45 416.904 4 ↓

Analogs

31810676
31810676
21348227
21348227

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Popular Name: (4R)-4-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]-1-phenyl-pyrrolidin-2-one (4R)-4-[4-[(4-chlorophenyl)methy…

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) 2.72 9.23 -13.47 0 5 0 44 397.906 4 ↓
Mid Mid (pH 6-8) 2.72 11.45 -60.77 1 5 1 45 398.914 4 ↓

Analogs

31810676
31810676
21348227
21348227

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]-1-phenyl-pyrrolidin-2-one (4S)-4-[4-[(4-chlorophenyl)methy…

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) 2.72 9.21 -17.96 0 5 0 44 397.906 4 ↓
Mid Mid (pH 6-8) 2.72 11.45 -62.63 1 5 1 45 398.914 4 ↓

Parameters Provided:

ring.id = 73309
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 = 73309 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=73309&filter.purchasability=annotated

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