UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (3S)-1-(azocane-1-carbonyl)-3-methyl-pyrrolidine-3-carboxylic (3S)-1-(azocane-1-carbonyl)-3-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) 2.15 7.55 -53.98 0 5 -1 64 267.349 1 ↓

Analogs

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Popular Name: (3R)-1-(azocane-1-carbonyl)-3-methyl-pyrrolidine-3-carboxylic (3R)-1-(azocane-1-carbonyl)-3-me…

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) 2.15 7.45 -57.01 0 5 -1 64 267.349 1 ↓

Analogs

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Popular Name: (3S)-1-(azocane-1-carbonyl)-3-ethyl-pyrrolidine-3-carboxylic (3S)-1-(azocane-1-carbonyl)-3-et…

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) 2.48 8.03 -52.19 0 5 -1 64 281.376 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-(azocane-1-carbonyl)-3-ethyl-pyrrolidine-3-carboxylic (3R)-1-(azocane-1-carbonyl)-3-et…

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) 2.48 7.95 -56.35 0 5 -1 64 281.376 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-1-(azocane-1-carbonyl)-3-propyl-pyrrolidine-3-carboxylic (3S)-1-(azocane-1-carbonyl)-3-pr…

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) 3.04 8.81 -52.54 0 5 -1 64 295.403 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-1-(azocane-1-carbonyl)-3-propyl-pyrrolidine-3-carboxylic (3R)-1-(azocane-1-carbonyl)-3-pr…

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) 3.04 8.71 -56.75 0 5 -1 64 295.403 3 ↓

Parameters Provided:

ring.id = 309651
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 = 309651 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=309651&filter.purchasability=annotated

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