UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 3-[(2S)-4-hydroxy-2-(2-methoxyphenyl)-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]benzoic 3-[(2S)-4-hydroxy-2-(2-methoxyph…

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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) 4.34 13.83 -112.42 0 7 -2 110 453.45 6 ↓
Ref Reference (pH 7) 4.34 13.38 -121.13 0 7 -2 110 453.45 7 ↓
Lo Low (pH 4.5-6) 4.34 11.66 -62.18 1 7 -1 107 454.458 7 ↓

Analogs

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Popular Name: 3-[(2R)-4-hydroxy-2-(2-methoxyphenyl)-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]benzoic 3-[(2R)-4-hydroxy-2-(2-methoxyph…

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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) 4.34 12.49 -114.42 0 7 -2 110 453.45 6 ↓
Ref Reference (pH 7) 4.34 13.34 -121.17 0 7 -2 110 453.45 7 ↓
Lo Low (pH 4.5-6) 4.34 11.65 -62.34 1 7 -1 107 454.458 7 ↓

Analogs

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Popular Name: 3-[(5S)-3-hydroxy-2-oxo-4-[(E)-3-phenylprop-2-enoyl]-5-(p-tolyl)-5H-pyrrol-1-yl]benzoic 3-[(5S)-3-hydroxy-2-oxo-4-[(E)-3…

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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) 4.78 13.62 -111.25 0 6 -2 101 437.451 5 ↓
Ref Reference (pH 7) 4.78 13.9 -135.63 0 6 -2 101 437.451 6 ↓
Lo Low (pH 4.5-6) 4.78 13 -66.95 1 6 -1 98 438.459 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(5R)-3-hydroxy-2-oxo-4-[(E)-3-phenylprop-2-enoyl]-5-(p-tolyl)-5H-pyrrol-1-yl]benzoic 3-[(5R)-3-hydroxy-2-oxo-4-[(E)-3…

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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) 4.78 13.62 -111.23 0 6 -2 101 437.451 5 ↓
Ref Reference (pH 7) 4.78 13.89 -135.6 0 6 -2 101 437.451 6 ↓
Lo Low (pH 4.5-6) 4.78 11.99 -69.03 1 6 -1 98 438.459 6 ↓

Parameters Provided:

ring.id = 2018
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 = 2018 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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