UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (4R)-4-[4-(2-chlorobenzoyl)piperazine-1-carbonyl]-1-(2,3-dimethylphenyl)pyrrolidin-2-one (4R)-4-[4-(2-chlorobenzoyl)piper…

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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) 2.64 11.52 -18.29 0 6 0 61 439.943 3 ↓

Analogs

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Popular Name: (4S)-4-[4-(2-chlorobenzoyl)piperazine-1-carbonyl]-1-(2,3-dimethylphenyl)pyrrolidin-2-one (4S)-4-[4-(2-chlorobenzoyl)piper…

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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) 2.64 11.49 -23.27 0 6 0 61 439.943 3 ↓

Analogs

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Popular Name: (4R)-4-(4-benzoylpiperazine-1-carbonyl)-1-(5-chloro-2,4-dimethoxy-phenyl)pyrrolidin-2-one (4R)-4-(4-benzoylpiperazine-1-ca…

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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) 1.85 8.72 -21.7 0 8 0 79 471.941 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(4-benzoylpiperazine-1-carbonyl)-1-(5-chloro-2,4-dimethoxy-phenyl)pyrrolidin-2-one (4S)-4-(4-benzoylpiperazine-1-ca…

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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) 1.85 8.68 -27.12 0 8 0 79 471.941 5 ↓

Analogs

25153763
25153763
25519887
25519887
25519893
25519893

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Popular Name: (4R)-4-(4-benzoylpiperazine-1-carbonyl)-1-(2,4-dimethoxyphenyl)pyrrolidin-2-one (4R)-4-(4-benzoylpiperazine-1-ca…

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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) 1.25 8.16 -22.37 0 8 0 79 437.496 5 ↓

Analogs

25153763
25153763

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(4-benzoylpiperazine-1-carbonyl)-1-(2,4-dimethoxyphenyl)pyrrolidin-2-one (4S)-4-(4-benzoylpiperazine-1-ca…

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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) 1.25 8.11 -25.48 0 8 0 79 437.496 5 ↓

Analogs

34675569
34675569
34676079
34676079

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Popular Name: (4R)-4-(4-benzoylpiperazine-1-carbonyl)-1-(2,3-dimethylphenyl)pyrrolidin-2-one (4R)-4-(4-benzoylpiperazine-1-ca…

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) 2.01 11.01 -18.98 0 6 0 61 405.498 3 ↓

Analogs

34675569
34675569
34676079
34676079

Draw Identity 99% 90% 80% 70%

Popular Name: (4S)-4-(4-benzoylpiperazine-1-carbonyl)-1-(2,3-dimethylphenyl)pyrrolidin-2-one (4S)-4-(4-benzoylpiperazine-1-ca…

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) 2.01 10.98 -25.25 0 6 0 61 405.498 3 ↓

Parameters Provided:

ring.id = 118637
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 = 118637 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=118637&filter.purchasability=annotated

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