UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: [(2S)-1-benzoylpyrrolidin-2-yl]-(4-methyl-1-piperidyl)methanone [(2S)-1-benzoylpyrrolidin-2-yl]-…

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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) 1.79 8.45 -18.71 0 4 0 41 300.402 2 ↓

Analogs

40073475
40073475

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Popular Name: [(2S)-1-(3,4-dichlorobenzoyl)pyrrolidin-2-yl]-(4-methyl-1-piperidyl)methanone [(2S)-1-(3,4-dichlorobenzoyl)pyr…

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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) 3.08 9.72 -15.55 0 4 0 41 369.292 2 ↓

Analogs

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Popular Name: (3S)-1-[(2S)-1-(2,5-dichlorobenzoyl)pyrrolidine-2-carbonyl]piperidine-3-carboxamide (3S)-1-[(2S)-1-(2,5-dichlorobenz…

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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) 1.43 6.38 -27.17 2 6 0 84 398.29 3 ↓

Analogs

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Popular Name: (3R)-1-[(2R)-1-(2,5-dichlorobenzoyl)pyrrolidine-2-carbonyl]piperidine-3-carboxamide (3R)-1-[(2R)-1-(2,5-dichlorobenz…

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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) 1.43 5.48 -23.93 2 6 0 84 398.29 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-[(2S)-1-(2,5-dichlorobenzoyl)pyrrolidine-2-carbonyl]piperidine-3-carboxamide (3R)-1-[(2S)-1-(2,5-dichlorobenz…

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) 1.43 6.44 -25.02 2 6 0 84 398.29 3 ↓

Parameters Provided:

ring.id = 51726
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 = 51726 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=51726&filter.purchasability=annotated

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