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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: cyclopropyl-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone cyclopropyl-[(2S)-2-(1-methylpyr…

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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) 2.75 9.12 -7.94 0 3 0 25 246.354 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: cyclopropyl-[(2R)-2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone cyclopropyl-[(2R)-2-(1-methylpyr…

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) 2.75 9.1 -8.06 0 3 0 25 246.354 2 ↓

Analogs

32903979
32903979
32903980
32903980
32903981
32903981

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[(2S)-2-(1-methylpyrrol-2-yl)azepane-1-carbonyl]cyclopropanecarboxylic (1S,2R)-2-[(2S)-2-(1-methylpyrro…

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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) 2.23 9.67 -59.39 0 5 -1 65 289.355 3 ↓
Lo Low (pH 4.5-6) 2.23 7.73 -12.38 1 5 0 63 290.363 3 ↓

Analogs

32903979
32903979
32903980
32903980
32903981
32903981

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2R)-2-[(2R)-2-(1-methylpyrrol-2-yl)azepane-1-carbonyl]cyclopropanecarboxylic (1S,2R)-2-[(2R)-2-(1-methylpyrro…

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) 2.23 9.91 -50.71 0 5 -1 65 289.355 3 ↓
Lo Low (pH 4.5-6) 2.23 7.81 -11.2 1 5 0 63 290.363 3 ↓

Analogs

32903979
32903979
32903980
32903980
32903981
32903981

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[(2S)-2-(1-methylpyrrol-2-yl)azepane-1-carbonyl]cyclopropanecarboxylic (1S,2S)-2-[(2S)-2-(1-methylpyrro…

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) 2.23 9.75 -50.73 0 5 -1 65 289.355 3 ↓
Lo Low (pH 4.5-6) 2.23 7.75 -9.59 1 5 0 63 290.363 3 ↓

Analogs

32903979
32903979
32903980
32903980
32903981
32903981

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-[(2R)-2-(1-methylpyrrol-2-yl)azepane-1-carbonyl]cyclopropanecarboxylic (1S,2S)-2-[(2R)-2-(1-methylpyrro…

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) 2.23 9.73 -51.48 0 5 -1 65 289.355 3 ↓
Lo Low (pH 4.5-6) 2.23 7.75 -10.56 1 5 0 63 290.363 3 ↓

Parameters Provided:

ring.id = 185851
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 = 185851 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=185851&filter.purchasability=annotated

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