UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 4-methyl-1-(5-oxo-1,4-diazepane-1-carbonyl)piperidine-4-carboxylic 4-methyl-1-(5-oxo-1,4-diazepane-…

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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) -0.26 3.57 -52.81 1 7 -1 93 282.32 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-ethyl-1-(5-oxo-1,4-diazepane-1-carbonyl)piperidine-4-carboxylic 4-ethyl-1-(5-oxo-1,4-diazepane-1…

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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) 0.07 4.06 -53.56 1 7 -1 93 296.347 2 ↓

Analogs

42690219
42690219

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Popular Name: (3S)-3-methyl-1-(5-oxo-1,4-diazepane-1-carbonyl)piperidine-3-carboxylic (3S)-3-methyl-1-(5-oxo-1,4-diaze…

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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) -0.26 4.05 -47.66 1 7 -1 93 282.32 1 ↓

Analogs

42690219
42690219

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-methyl-1-(5-oxo-1,4-diazepane-1-carbonyl)piperidine-3-carboxylic (3R)-3-methyl-1-(5-oxo-1,4-diaze…

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) -0.26 3.97 -46.85 1 7 -1 93 282.32 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-ethyl-1-(5-oxo-1,4-diazepane-1-carbonyl)piperidine-3-carboxylic (3S)-3-ethyl-1-(5-oxo-1,4-diazep…

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) 0.07 4.33 -46.39 1 7 -1 93 296.347 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-ethyl-1-(5-oxo-1,4-diazepane-1-carbonyl)piperidine-3-carboxylic (3R)-3-ethyl-1-(5-oxo-1,4-diazep…

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) 0.07 4.07 -46.47 1 7 -1 93 296.347 2 ↓

Parameters Provided:

ring.id = 288667
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 = 288667 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=288667&filter.purchasability=annotated

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