UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

41532261
41532261
41532486
41532486
41532489
41532489
33584538
33584538
33584542
33584542

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Popular Name: (2R)-3-[(E)-3-(2-furyl)prop-2-enoyl]-4-hydroxy-1-methyl-2-(4-pyridyl)-2H-pyrrol-5-one (2R)-3-[(E)-3-(2-furyl)prop-2-en…

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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) 0.54 6.05 -58.33 0 6 -1 86 309.301 4 ↓
Lo Low (pH 4.5-6) 0.54 5.14 -14.13 1 6 0 84 310.309 4 ↓

Analogs

41532486
41532486
41532489
41532489
33584538
33584538
33584542
33584542

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-3-[(E)-3-(2-furyl)prop-2-enoyl]-4-hydroxy-1-methyl-2-(4-pyridyl)-2H-pyrrol-5-one (2S)-3-[(E)-3-(2-furyl)prop-2-en…

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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) 0.54 6.04 -58.41 0 6 -1 86 309.301 4 ↓
Lo Low (pH 4.5-6) 0.54 5.17 -14.13 1 6 0 84 310.309 4 ↓

Analogs

41532489
41532489
33584538
33584538
33584542
33584542

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-ethyl-3-[(E)-3-(2-furyl)prop-2-enoyl]-4-hydroxy-2-(4-pyridyl)-2H-pyrrol-5-one (2R)-1-ethyl-3-[(E)-3-(2-furyl)p…

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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) 0.92 7.02 -58.85 0 6 -1 86 323.328 5 ↓
Lo Low (pH 4.5-6) 0.92 6.14 -13.83 1 6 0 84 324.336 5 ↓

Analogs

33584538
33584538
33584542
33584542

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-ethyl-3-[(E)-3-(2-furyl)prop-2-enoyl]-4-hydroxy-2-(4-pyridyl)-2H-pyrrol-5-one (2S)-1-ethyl-3-[(E)-3-(2-furyl)p…

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) 0.92 6.65 -58.89 0 6 -1 86 323.328 5 ↓
Lo Low (pH 4.5-6) 0.92 5.77 -14 1 6 0 84 324.336 5 ↓

Parameters Provided:

ring.id = 544963
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 = 544963 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=544963&filter.purchasability=annotated

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