UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-[(3R)-2,5-dioxopyrrolidin-3-yl]-N-ethyl-4-fluoro-benzamide N-[(3R)-2,5-dioxopyrrolidin-3-yl…

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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) 0.18 0.65 -52.69 0 5 -1 73 263.248 3 ↓
Lo Low (pH 4.5-6) -0.01 3.21 -15.37 1 5 0 66 264.256 3 ↓
Lo Low (pH 4.5-6) -0.01 3.2 -14.23 1 5 0 66 264.256 3 ↓

Analogs

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Popular Name: N-[(3R)-4-acetyl-5-methyl-2-oxo-3-(trifluoromethyl)-1H-pyrrol-3-yl]-3-nitro-benzamide N-[(3R)-4-acetyl-5-methyl-2-oxo-…

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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) 1.46 5.09 -37.73 1 8 0 121 371.271 5 ↓
Hi High (pH 8-9.5) 1.53 3.43 -29.79 0 8 0 128 370.263 5 ↓

Analogs

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Popular Name: N-[(3S)-4-acetyl-5-methyl-2-oxo-3-(trifluoromethyl)-1H-pyrrol-3-yl]-3-nitro-benzamide N-[(3S)-4-acetyl-5-methyl-2-oxo-…

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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) 1.46 4.51 -17.18 1 8 0 121 371.271 5 ↓
Hi High (pH 8-9.5) 1.53 5.12 -30.67 0 8 0 128 370.263 5 ↓

Parameters Provided:

ring.id = 184837
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 = 184837 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=184837&filter.purchasability=annotated

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