UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2S)-2-(1-propylimidazol-2-yl)cycloheptanone (2S)-2-(1-propylimidazol-2-yl)cy…

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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) 2.04 8.23 -29.18 1 3 1 36 221.324 3 ↓
Hi High (pH 8-9.5) 2.04 7.89 -13.31 0 3 0 35 220.316 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(1-propylimidazol-2-yl)cycloheptanone (2R)-2-(1-propylimidazol-2-yl)cy…

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) 2.04 8.18 -29.74 1 3 1 36 221.324 3 ↓
Hi High (pH 8-9.5) 2.04 7.89 -13.48 0 3 0 35 220.316 3 ↓

Analogs

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Popular Name: (2S)-2-(1-ethylimidazol-2-yl)cycloheptanone (2S)-2-(1-ethylimidazol-2-yl)cyc…

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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) 1.53 7.47 -29.2 1 3 1 36 207.297 2 ↓
Hi High (pH 8-9.5) 1.53 7.14 -13.83 0 3 0 35 206.289 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-(1-ethylimidazol-2-yl)cycloheptanone (2R)-2-(1-ethylimidazol-2-yl)cyc…

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) 1.53 7.43 -29.79 1 3 1 36 207.297 2 ↓
Hi High (pH 8-9.5) 1.53 7.14 -14.02 0 3 0 35 206.289 2 ↓

Parameters Provided:

ring.id = 264278
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 = 264278 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=264278&filter.purchasability=annotated

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