UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (3S)-3-methyl-N-(2-oxo-3H-1,3-benzoxazol-5-yl)pyrrolidine-3-carboxamide (3S)-3-methyl-N-(2-oxo-3H-1,3-be…

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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) 0.86 1.66 -51.36 4 6 1 92 262.289 2 ↓
Hi High (pH 8-9.5) 1.32 -0.98 -78.37 3 6 0 95 261.281 2 ↓

Analogs

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Popular Name: (3R)-3-methyl-N-(2-oxo-3H-1,3-benzoxazol-5-yl)pyrrolidine-3-carboxamide (3R)-3-methyl-N-(2-oxo-3H-1,3-be…

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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) 0.86 1.6 -51.3 4 6 1 92 262.289 2 ↓
Hi High (pH 8-9.5) 1.32 -1.04 -76.62 3 6 0 95 261.281 2 ↓

Analogs

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Popular Name: (3S)-3-ethyl-N-(2-oxo-3H-1,3-benzoxazol-5-yl)pyrrolidine-3-carboxamide (3S)-3-ethyl-N-(2-oxo-3H-1,3-ben…

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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) 1.20 2.1 -51.55 4 6 1 92 276.316 3 ↓
Hi High (pH 8-9.5) 1.65 -0.5 -79.59 3 6 0 95 275.308 3 ↓

Analogs

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Popular Name: (3R)-3-ethyl-N-(2-oxo-3H-1,3-benzoxazol-5-yl)pyrrolidine-3-carboxamide (3R)-3-ethyl-N-(2-oxo-3H-1,3-ben…

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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) 1.20 2.17 -50.65 4 6 1 92 276.316 3 ↓
Hi High (pH 8-9.5) 1.65 -0.45 -75.51 3 6 0 95 275.308 3 ↓

Analogs

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Popular Name: (3S)-N-(2-oxo-3H-1,3-benzoxazol-5-yl)-3-propyl-pyrrolidine-3-carboxamide (3S)-N-(2-oxo-3H-1,3-benzoxazol-…

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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) 1.76 2.88 -52.24 4 6 1 92 290.343 4 ↓
Hi High (pH 8-9.5) 2.21 0.28 -80.37 3 6 0 95 289.335 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3R)-N-(2-oxo-3H-1,3-benzoxazol-5-yl)-3-propyl-pyrrolidine-3-carboxamide (3R)-N-(2-oxo-3H-1,3-benzoxazol-…

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) 1.76 2.94 -51.32 4 6 1 92 290.343 4 ↓
Hi High (pH 8-9.5) 2.21 0.31 -76.02 3 6 0 95 289.335 4 ↓

Parameters Provided:

ring.id = 301548
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 = 301548 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=301548&filter.purchasability=annotated

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