UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (3R)-3-[(3S)-3-imidazol-1-ylpiperidine-1-carbonyl]-3-methyl-isochroman-1-one (3R)-3-[(3S)-3-imidazol-1-ylpipe…

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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) 1.62 10.84 -37.72 1 6 1 66 340.403 2 ↓
Mid Mid (pH 6-8) 1.62 10.13 -12.88 0 6 0 64 339.395 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-[(3S)-3-imidazol-1-ylpiperidine-1-carbonyl]-3-methyl-isochroman-1-one (3S)-3-[(3S)-3-imidazol-1-ylpipe…

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) 1.62 10.87 -38 1 6 1 66 340.403 2 ↓
Mid Mid (pH 6-8) 1.62 10.16 -13.89 0 6 0 64 339.395 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-3-[(3R)-3-imidazol-1-ylpiperidine-1-carbonyl]-3-methyl-isochroman-1-one (3R)-3-[(3R)-3-imidazol-1-ylpipe…

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) 1.62 10.86 -38.28 1 6 1 66 340.403 2 ↓
Mid Mid (pH 6-8) 1.62 10.15 -11.97 0 6 0 64 339.395 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3S)-3-[(3R)-3-imidazol-1-ylpiperidine-1-carbonyl]-3-methyl-isochroman-1-one (3S)-3-[(3R)-3-imidazol-1-ylpipe…

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) 1.62 10.9 -41.13 1 6 1 66 340.403 2 ↓
Mid Mid (pH 6-8) 1.62 10.19 -13.73 0 6 0 64 339.395 2 ↓

Parameters Provided:

ring.id = 497090
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 = 497090 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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